Sample records for nanotubes density functional

  1. Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

    NASA Astrophysics Data System (ADS)

    Majidi, R.; Karami, A. R.

    2014-05-01

    We have studied the effect of nitrotyrosine on electronic properties of different single-wall carbon nanotubes by density functional theory. Optimal adsorption configurations of nitrotyrosine adsorbed on carbon nanotube have been determined by calculation of adsorption energy. Adsorption energies indicate that nitrotyrosine is chemisorbed on carbon nanotubes. It is found that the nitrotyrosine adsorption modifies the electronic properties of the semiconducting carbon nanotubes significantly and these nanotubes become n-type semiconductors, while the effect of nitrotyrosine on metallic carbon nanotubes is not considerable and these nanotubes remain metallic. Results clarify sensitivity of carbon nanotubes to nitrotyrosine adsorption and suggest the possibility of using carbon nanotubes as biosensor for nitrotyrosine detection.

  2. Structural and Electronic Properties of α2-Graphyne Nanotubes: A Density Functional Theory Study

    NASA Astrophysics Data System (ADS)

    Majidi, Roya

    2018-02-01

    Another form of carbon-based two-dimensional material in the graphene family, named the α2-graphyne sheet, was predicted very recently. The α2-graphyne sheet was created by doubling each acetylenic linker in an α-graphyne sheet. It exhibited semimetallic Dirac point features similar to graphene and α-graphyne sheets. In the present work, single -walled carbon nanotubes based on an α2-graphyne sheet was introduced. The structural and electronic properties of these nanotubes were studied using density functional theory. It was found that armchair α2-graphyne nanotubes showed metallic behavior, while zigzag α2-graphyne nanotubes were found to have semiconducting or metallic properties depending on tube size. The energy band gap of zigzag α2-graphyne nanotubes decreased with increasing tube diameter. The results indicated that the α2-graphyne sheet and its nanotubes can be proper materials for future nanoelectronics.

  3. Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

    NASA Astrophysics Data System (ADS)

    Moradian, Rostam; Behzad, Somayeh; Azadi, Sam

    2008-09-01

    By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (7, 0), (8, 0) and (10, 0) carbon nanotube bundles. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of semiconducting carbon nanotube bundles are demonstrated. Our results show that the inter-tube coupling decreases the energy gap in semiconducting nanotubes. We found that bundles of (7, 0) and (8, 0) carbon nanotubes have metallic feature, while (10, 0) bundle is a semiconductor with an energy gap of 0.22 eV. To clarify our results the band structures of isolated and bundled nanotubes are compared.

  4. Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Matanovic, Ivana; Kent, Paul; Garzon, Fernando

    2012-07-13

    The structure, stability, and catalytic activity of a number of single- and double-wall platinum (n,m) nanotubes ranging in diameter from 0.3 to 2.0 nm were studied using plane-wave based density functional theory in the gas phase and water environment. The change in the catalytic activity toward the oxygen reduction reaction (ORR) with the size and chirality of the nanotube was studied by calculating equilibrium adsorption potentials for ORR intermediates and by constructing free energy diagrams in the ORR dissociative mechanism network. In addition, the stability of the platinum nanotubes is investigated in terms of electrochemical dissolution potentials and by determiningmore » the most stable state of the material as a function of pH and potential, as represented in Pourbaix diagrams. Our results show that the catalytic activity and the stability toward electrochemical dissolution depend greatly on the diameter and chirality of the nanotube. On the basis of the estimated overpotentials for ORR, we conclude that smaller, approximately 0.5 nm in diameter single-wall platinum nanotubes consistently show a huge, up to 400 mV larger overpotential than platinum, indicating very poor catalytic activity toward ORR. This is the result of substantial structural changes induced by the adsorption of any chemical species on these tubes. Single-wall n = m platinum nanotubes with a diameter larger than 1 nm have smaller ORR overpotentials than bulk platinum for up to 180 mV and thus show improved catalytic activity relative to bulk. We also predict that these nanotubes can endure the highest cell potentials but dissolution potentials are still for 110 mV lower than for the bulk, indicating a possible corrosion problem.« less

  5. Magnetism, structures and stabilities of cluster assembled TM@Si nanotubes (TM = Cr, Mn and Fe): a density functional study.

    PubMed

    Dhaka, Kapil; Bandyopadhyay, Debashis

    2016-08-02

    The present study reports transition metal (TM = Cr, Mn and Fe) doped silicon nanotubes with tunable band structures and magnetic properties by careful selection of cluster assemblies as building blocks using the first-principles density functional theory. We found that the transition metal doping and in addition, the hydrogen termination process can stabilize the pure silicon nanoclusters or cluster assemblies and then it could be extended as magnetic nanotubes with finite magnetic moments. Study of the band structures and density of states (DOS) of different empty and TM doped nanotubes (Type 1 to Type 4) show that these nanotubes are useful as metals, semiconductors, semi-metals and half-metals. These designer magnetic materials could be useful in spintronics and magnetic devices of nanoscale order.

  6. Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

    NASA Astrophysics Data System (ADS)

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

    2009-12-01

    By using ab initio density functional theory, the structural and electronic properties of (n,n)@(11,11) double-walled silicon carbide nanotubes (SiCNTs) are investigated. Our calculations reveal the existence of an energetically favorable double-walled nanotube whose interwall distance is about 4.3 Å. Interwall spacing and curvature difference are found to be essential for the electronic states around the Fermi level.

  7. Azobenzene-functionalized carbon nanotubes as high-energy density solar thermal fuels.

    PubMed

    Kolpak, Alexie M; Grossman, Jeffrey C

    2011-08-10

    Solar thermal fuels, which reversibly store solar energy in molecular bonds, are a tantalizing prospect for clean, renewable, and transportable energy conversion/storage. However, large-scale adoption requires enhanced energy storage capacity and thermal stability. Here we present a novel solar thermal fuel, composed of azobenzene-functionalized carbon nanotubes, with the volumetric energy density of Li-ion batteries. Our work also demonstrates that the inclusion of nanoscale templates is an effective strategy for design of highly cyclable, thermally stable, and energy-dense solar thermal fuels.

  8. A Density Functional Theory Study of New Boron Nanotubes

    NASA Astrophysics Data System (ADS)

    Chen, Zhao-Hua; Xie, Zun

    2017-11-01

    Using first-principles calculations, a series of new boron nanotubes (BNTs), which show various electronic properties, were theoretically predicted. Stable nanotubes with various chiral vectors and diameters can be formed by rolling up the boron sheet with relative stability [H. Tang and S. I. Beigi, Phys. Rev. B 82, 115412 (2010).]. By increasing the diameter for BNT, the stability is enhanced. The calculated density of states and band structures demonstrate that all the predicted BNTs are metallic, regardless of their diameter and chirality. The multicentre chemical bonds of the relatively stable boron sheet and BNTs are analysed using the deformation electron density. Within our study, the BNTs all have metallic conductive characteristics, in addition to having a low effective quality and high carrier concentration, which are very good nanoconductive material properties and could be combined to form high-power electrodes for lithium-ion batteries such as those used in many modern electronics.

  9. Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

    NASA Astrophysics Data System (ADS)

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

    2008-10-01

    By using ab initio density functional theory the structural and electronic properties of isolated and bundled (8,0) and (6,6) silicon carbide nanotubes (SiCNTs) are investigated. Our results show that for such small diameter nanotubes the inter-tube interaction causes a very small radial deformation, while band splitting and reduction of the semiconducting energy band gap are significant. We compared the equilibrium interaction energy and inter-tube separation distance of (8,0) SiCNT bundle with (10,0) carbon nanotube (CNT) bundle where they have the same radius. We found that there is a larger inter-tube separation and weaker inter-tube interaction in the (8,0) SiCNT bundle with respect to (10,0) CNT bundle, although they have the same radius.

  10. Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

    NASA Astrophysics Data System (ADS)

    Jahangiri, Soran; Mosey, Nicholas J.

    2018-01-01

    Nickel hydroxide is a material composed of two-dimensional layers that can be rolled up to form cylindrical nanotubes belonging to a class of inorganic metal hydroxide nanotubes that are candidates for applications in catalysis, energy storage, and microelectronics. The stabilities and other properties of this class of inorganic nanotubes have not yet been investigated in detail. The present study uses self-consistent-charge density-functional tight-binding calculations to examine the stabilities, mechanical properties, and electronic properties of nickel hydroxide nanotubes along with the energetics associated with the adsorption of water by these systems. The tight-binding model was parametrized for this system based on the results of first-principles calculations. The stabilities of the nanotubes were examined by calculating strain energies and performing molecular dynamics simulations. The results indicate that single-walled nickel hydroxide nanotubes are stable at room temperature, which is consistent with experimental investigations. The nanotubes possess size-dependent mechanical properties that are similar in magnitude to those of other inorganic nanotubes. The electronic properties of the nanotubes were also found to be size-dependent and small nickel oxyhydroxide nanotubes are predicted to be semiconductors. Despite this size-dependence, both the mechanical and electronic properties were found to be almost independent of the helical structure of the nanotubes. The calculations also show that water molecules have higher adsorption energies when binding to the interior of the nickel hydroxide nanotubes when compared to adsorption in nanotubes formed from other two-dimensional materials such as graphene. The increased adsorption energy is due to the hydrophilic nature of nickel hydroxide. Due to the broad applications of nickel hydroxide, the nanotubes investigated here are also expected to be used in catalysis, electronics, and clean energy production.

  11. Ab initio density functional theory investigation of Li-intercalated silicon carbide nanotube bundles

    NASA Astrophysics Data System (ADS)

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

    2009-06-01

    We present the results of ab initio density functional theory calculations on the energetic, and geometric and electronic structure of Li-intercalated ( 6,6) silicon carbide nanotube (SiCNT) bundles. Our results show that intercalation of lithium leads to the significant changes in the geometrical structure. The most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the SiCNTs. All the Li-intercalated ( 6,6) SiCNT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial space are susceptible for intercalation. The present calculations suggest that the SiCNT bundle is a promising candidate for the anode material in battery applications.

  12. Electronic properties of functionalized (5,5) beryllium oxide nanotubes.

    PubMed

    Chigo Anota, Ernesto; Cocoletzi, Gregorio Hernández

    2013-05-01

    Using the density functional theory (DFT) we study the structural and electronic properties of functionalized (5,5) chirality single wall beryllium oxide nanotubes (SW-BeONTs), i.e. armchair nanotubes. The nanotube surface and ends are functionalized by the hydroxyl (OH) functional group. Our calculations consider the Hamprecht-Cohen-Tozer-Handy functional in the generalized gradient approximation (HCTH-GGA) to deal with the exchange-correlation energies, and the base function with double polarization (DNP). The geometry optimization of both defects free and with point defects nanotubes is done applying the criterion of minimum energy. Six configurations are considered: The OH oriented toward the Be (on the surface and at the end), toward the O (on the surface and at the end) and placed at the nanotube ends. Simulation results show that the nanotube functionalization takes place at the nanotube ends with the BeO bond displaying hydrogen-like bridge bonds. Moreover the nanotube semiconductor behavior remains unchanged. The polarity is high (it shows a transition from covalent to ionic) favoring solvatation. On the other hand, the work function low value suggests this to be a good candidate for the device fabrication. When the nanotube contains surface point defects the work function is reduced which provides excellent possibilities for the use of this material in the electronic industry. Copyright © 2013 Elsevier Inc. All rights reserved.

  13. Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory

    NASA Astrophysics Data System (ADS)

    Zhou, Bin; Hu, Zhubin; Jiang, Yanrong; He, Xiao; Sun, Zhenrong; Sun, Haitao

    2018-05-01

    The intrinsic parameters of carbon nanotubes (CNTs) such as ionization potential (IP) and electron affinity (EA) are closely related to their unique properties and associated applications. In this work, we demonstrated the success of optimal tuning method based on range-separated (RS) density functionals for both accurate and efficient prediction of vertical IPs and electron affinities (EAs) of a series of armchair single-walled carbon nanotubes C20n H20 (n  =  2–6) compared to the high-level IP/EA equation-of-motion coupled-cluster method with single and double substitutions (IP/EA-EOM-CCSD). Notably, the resulting frontier orbital energies (–ε HOMO and –ε LUMO) from the tuning method exhibit an excellent approximation to the corresponding IPs and EAs, that significantly outperform other conventional density functionals. In addition, it is suggested that the RS density functionals that possess both a fixed amount of exact exchange in the short-range and a correct long-range asymptotic behavior are suitable for calculating electronic structures of finite-sized CNTs. Next the performance of density functionals for description of various molecular properties such as chemical potential, hardness and electrophilicity are assessed as a function of tube length. Thanks to the efficiency and accuracy of this tuning method, the related behaviors of much longer armchair single-walled CNTs until C200H20 were studied. Lastly, the present work is proved to provide an efficient theoretical tool for future materials design and reliable characterization of other interesting properties of CNT-based systems.

  14. Density functional theory (DFT) study of a new novel bionanosensor hybrid; tryptophan/Pd doped single walled carbon nanotube

    NASA Astrophysics Data System (ADS)

    Yoosefian, Mehdi; Etminan, Nazanin

    2016-07-01

    In order to explore a new novel L-amino acid/transition metal doped single walled carbon nanotube based biosensor, density functional theory calculations were studied. These hybrid structures of organic-inorganic nanobiosensors are able to detect the smallest amino acid building block of proteins. The configurations of amine and carbonyl group coordination of tryptophan aromatic amino acid adsorbed on Pd/doped single walled carbon nanotube were compared. The frontier molecular orbital theory, quantum theory atom in molecule and natural bond orbital analysis were performed. The molecular electrostatic potential and the electron density surfaces were constructed. The calculations indicated that the Pd/SWCNT was sensitive to tryptophan suggesting the importance of interaction with biological molecule and potential detecting application. The proposed nanobiosensor represents a highly sensitive detection of protein at ultra-low concentration in diagnosis applications.

  15. Density controlled carbon nanotube array electrodes

    DOEpatents

    Ren, Zhifeng F [Newton, MA; Tu, Yi [Belmont, MA

    2008-12-16

    CNT materials comprising aligned carbon nanotubes (CNTs) with pre-determined site densities, catalyst substrate materials for obtaining them and methods for forming aligned CNTs with controllable densities on such catalyst substrate materials are described. The fabrication of films comprising site-density controlled vertically aligned CNT arrays of the invention with variable field emission characteristics, whereby the field emission properties of the films are controlled by independently varying the length of CNTs in the aligned array within the film or by independently varying inter-tubule spacing of the CNTs within the array (site density) are disclosed. The fabrication of microelectrode arrays (MEAs) formed utilizing the carbon nanotube material of the invention is also described.

  16. Measuring the Density of States of the Inner and Outer Wall of Double-Walled Carbon Nanotubes.

    PubMed

    Chambers, Benjamin A; Shearer, Cameron J; Yu, LePing; Gibson, Christopher T; Andersson, Gunther G

    2018-06-19

    The combination of ultraviolet photoelectron spectroscopy and metastable helium induced electron spectroscopy is used to determine the density of states of the inner and outer coaxial carbon nanotubes. Ultraviolet photoelectron spectroscopy typically measures the density of states across the entire carbon nanotube, while metastable helium induced electron spectroscopy measures the density of states of the outermost layer alone. The use of double-walled carbon nanotubes in electronic devices allows for the outer wall to be functionalised whilst the inner wall remains defect free and the density of states is kept intact for electron transport. Separating the information of the inner and outer walls enables development of double-walled carbon nanotubes to be independent, such that the charge transport of the inner wall is maintained and confirmed whilst the outer wall is modified for functional purposes.

  17. Carbon nanotube growth density control

    NASA Technical Reports Server (NTRS)

    Delzeit, Lance D. (Inventor); Schipper, John F. (Inventor)

    2010-01-01

    Method and system for combined coarse scale control and fine scale control of growth density of a carbon nanotube (CNT) array on a substrate, using a selected electrical field adjacent to a substrate surface for coarse scale density control (by one or more orders of magnitude) and a selected CNT growth temperature range for fine scale density control (by multiplicative factors of less than an order of magnitude) of CNT growth density. Two spaced apart regions on a substrate may have different CNT growth densities and/or may use different feed gases for CNT growth.

  18. Role of surfactants in carbon nanotubes density gradient separation.

    PubMed

    Carvalho, Elton J F; dos Santos, Maria Cristina

    2010-02-23

    Several strategies aimed at sorting single-walled carbon nanotubes (SWNT) by diameter and/or electronic structure have been developed in recent years. A nondestructive sorting method was recently proposed in which nanotube bundles are dispersed in water-surfactant solutions and submitted to ultracentrifugation in a density gradient. By this method, SWNTs of different diameters are distributed according to their densities along the centrifuge tube. A mixture of two anionic amphiphiles, namely sodium dodecylsulfate (SDS) and sodium cholate (SC), presented the best performance in discriminating nanotubes by diameter. We present molecular dynamics studies of the water-surfactant-SWNT system. The simulations revealed one aspect of the discriminating power of surfactants: they can actually be attracted toward the interior of the nanotube cage. The binding energies of SDS and SC on the outer nanotube surface are very similar and depend weakly on diameter. The binding inside the tubes, on the contrary, is strongly diameter dependent: SDS fits best inside tubes with diameters ranging from 8 to 9 A, while SC is best accommodated in larger tubes, with diameters in the range 10.5-12 A. The dynamics at room temperature showed that, as the amphiphile moves to the hollow cage, water molecules are dragged together, thereby promoting the nanotube filling. The resulting densities of filled SWNT are in agreement with measured densities.

  19. Mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogels

    DOEpatents

    Worsley, Marcus A; Baumann, Theodore F; Satcher, Jr., Joe H

    2014-04-01

    A method of making a mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogel, including the steps of dispersing nanotubes in an aqueous media or other media to form a suspension, adding reactants and catalyst to the suspension to create a reaction mixture, curing the reaction mixture to form a wet gel, drying the wet gel to produce a dry gel, and pyrolyzing the dry gel to produce the mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogel. The aerogel is mechanically robust, electrically conductive, and ultralow-density, and is made of a porous carbon material having 5 to 95% by weight carbon nanotubes and 5 to 95% carbon binder.

  20. Mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogels

    DOEpatents

    Worsley, Marcus A.; Baumann, Theodore F.; Satcher, Jr, Joe H.

    2016-07-05

    A method of making a mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogel, including the steps of dispersing nanotubes in an aqueous media or other media to form a suspension, adding reactants and catalyst to the suspension to create a reaction mixture, curing the reaction mixture to form a wet gel, drying the wet gel to produce a dry gel, and pyrolyzing the dry gel to produce the mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogel. The aerogel is mechanically robust, electrically conductive, and ultralow-density, and is made of a porous carbon material having 5 to 95% by weight carbon nanotubes and 5 to 95% carbon binder.

  1. Field Emission Study of Carbon Nanotubes: High Current Density from Nanotube Bundle Arrays

    NASA Technical Reports Server (NTRS)

    Bronikowski, Micheal J.; Manohara, Harish M.; Siegel, Peter H.; Hunt, Brian D.

    2004-01-01

    We have investigated the field emission behavior of lithographically patterned bundles of multiwalled carbon nanotubes arranged in a variety of array geometries. Such arrays of nanotube bundles are found to perform significantly better in field emission than arrays of isolated nanotubes or dense, continuous mats of nanotubes, with the field emission performance depending on the bundle diameter and inter-bundle spacing. Arrays of 2-micrometers diameter nanotube bundles spaced 5 micrometers apart (edge-to-edge spacing) produced the largest emission densities, routinely giving 1.5 to 1.8 A/cm(sup 2) at approximately 4 V/micrometer electric field, and greater than 6 A/cm(sup 2) at 20 V/micrometers.

  2. Linear increases in carbon nanotube density through multiple transfer technique.

    PubMed

    Shulaker, Max M; Wei, Hai; Patil, Nishant; Provine, J; Chen, Hong-Yu; Wong, H-S P; Mitra, Subhasish

    2011-05-11

    We present a technique to increase carbon nanotube (CNT) density beyond the as-grown CNT density. We perform multiple transfers, whereby we transfer CNTs from several growth wafers onto the same target surface, thereby linearly increasing CNT density on the target substrate. This process, called transfer of nanotubes through multiple sacrificial layers, is highly scalable, and we demonstrate linear CNT density scaling up to 5 transfers. We also demonstrate that this linear CNT density increase results in an ideal linear increase in drain-source currents of carbon nanotube field effect transistors (CNFETs). Experimental results demonstrate that CNT density can be improved from 2 to 8 CNTs/μm, accompanied by an increase in drain-source CNFET current from 4.3 to 17.4 μA/μm.

  3. Electronic structure and optical spectra of semiconducting carbon nanotubes functionalized by diazonium salts

    NASA Astrophysics Data System (ADS)

    Ramirez, Jessica; Mayo, Michael L.; Kilina, Svetlana; Tretiak, Sergei

    2013-02-01

    We report density functional (DFT) calculations on finite-length semiconducting carbon nanotubes covalently and non-covalently functionalized by aryl diazonium moieties and their chlorinated derivatives. For these systems, we investigate (i) an accuracy of different functionals and basis sets, (ii) a solvent effect, and (iii) the impact of the chemical functionalization on optical properties of nanotubes. In contrast to B3LYP, only long-range-corrected functionals, such as CAM-B3LYP and wB97XD, properly describe the ground and excited state properties of physisorbed molecules. We found that physisorbed cation insignificantly perturbs the optical spectra of nanotubes. In contrast, covalently bound complexes demonstrate strong redshifts and brightening of the lowest exciton that is optically dark in pristine nanotubes. However, the energy and oscillator strength of the lowest state are dictated by the position of the molecule on the nanotube. Thus, if controllable and selective chemical functionalization is realized, the PL of nanotubes could be improved.

  4. Capillary electrophoresis of covalently functionalized single-chirality carbon nanotubes.

    PubMed

    He, Pingli; Meany, Brendan; Wang, Chunyan; Piao, Yanmei; Kwon, Hyejin; Deng, Shunliu; Wang, YuHuang

    2017-07-01

    We demonstrate the separation of chirality-enriched single-walled carbon nanotubes (SWCNTs) by degree of surface functionalization using high-performance CE. Controlled amounts of negatively charged and positively charged functional groups were attached to the sidewall of chirality-enriched SWCNTs through covalent functionalization using 4-carboxybenzenediazonium tetrafluoroborate or 4-diazo-N,N-diethylaniline tetrafluoroborate, respectively. Surfactant- and pH-dependent studies confirmed that under conditions that minimized ionic screening effects, separation of these functionalized SWCNTs was strongly dependent on the surface charge density introduced through covalent surface chemistry. For both heterogeneous mixtures and single-chirality-enriched samples, covalently functionalized SWCNTs showed substantially increased peak width in electropherogram spectra compared to nonfunctionalized SWCNTs, which can be attributed to a distribution of surface charges along the functionalized nanotubes. Successful separation of functionalized single-chirality SWCNTs by functional density was confirmed with UV-Vis-NIR absorption and Raman scattering spectroscopies of fraction collected samples. These results suggest a high degree of structural heterogeneity in covalently functionalized SWCNTs, even for chirality-enriched samples, and show the feasibility of applying CE for high-performance separation of nanomaterials based on differences in surface functional density. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation

    NASA Astrophysics Data System (ADS)

    Kryjevski, Andrei; Mihaylov, Deyan; Kilina, Svetlana; Kilin, Dmitri

    2017-10-01

    We use a Boltzmann transport equation (BE) to study time evolution of a photo-excited state in a nanoparticle including phonon-mediated exciton relaxation and the multiple exciton generation (MEG) processes, such as exciton-to-biexciton multiplication and biexciton-to-exciton recombination. BE collision integrals are computed using Kadanoff-Baym-Keldysh many-body perturbation theory based on density functional theory simulations, including exciton effects. We compute internal quantum efficiency (QE), which is the number of excitons generated from an absorbed photon in the course of the relaxation. We apply this approach to chiral single-wall carbon nanotubes (SWCNTs), such as (6,2) and (6,5). We predict efficient MEG in the (6,2) and (6,5) SWCNTs within the solar spectrum range starting at the 2Eg energy threshold and with QE reaching ˜1.6 at about 3Eg, where Eg is the electronic gap.

  6. Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation.

    PubMed

    Kryjevski, Andrei; Mihaylov, Deyan; Kilina, Svetlana; Kilin, Dmitri

    2017-10-21

    We use a Boltzmann transport equation (BE) to study time evolution of a photo-excited state in a nanoparticle including phonon-mediated exciton relaxation and the multiple exciton generation (MEG) processes, such as exciton-to-biexciton multiplication and biexciton-to-exciton recombination. BE collision integrals are computed using Kadanoff-Baym-Keldysh many-body perturbation theory based on density functional theory simulations, including exciton effects. We compute internal quantum efficiency (QE), which is the number of excitons generated from an absorbed photon in the course of the relaxation. We apply this approach to chiral single-wall carbon nanotubes (SWCNTs), such as (6,2) and (6,5). We predict efficient MEG in the (6,2) and (6,5) SWCNTs within the solar spectrum range starting at the 2E g energy threshold and with QE reaching ∼1.6 at about 3E g , where E g is the electronic gap.

  7. Ultrahigh density alignment of carbon nanotube arrays by dielectrophoresis.

    PubMed

    Shekhar, Shashank; Stokes, Paul; Khondaker, Saiful I

    2011-03-22

    We report ultrahigh density assembly of aligned single-walled carbon nanotube (SWNT) two-dimensional arrays via AC dielectrophoresis using high-quality surfactant-free and stable SWNT solutions. After optimization of frequency and trapping time, we can reproducibly control the linear density of the SWNT between prefabricated electrodes from 0.5 SWNT/μm to more than 30 SWNT/μm by tuning the concentration of the nanotubes in the solution. Our maximum density of 30 SWNT/μm is the highest for aligned arrays via any solution processing technique reported so far. Further increase of SWNT concentration results in a dense array with multiple layers. We discuss how the orientation and density of the nanotubes vary with concentrations and channel lengths. Electrical measurement data show that the densely packed aligned arrays have low sheet resistances. Selective removal of metallic SWNTs via controlled electrical breakdown produced field-effect transistors with high current on-off ratio. Ultrahigh density alignment reported here will have important implications in fabricating high-quality devices for digital and analog electronics.

  8. Fabrication and mechanical properties of aluminum composite reinforced with functionalized carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Alavijeh, Elham Zamani; Kokhaei, Saeed; Dehghani, Kamran

    2018-01-01

    Composite aluminum alloy (5000 series) and multi-walled carbon nanotubes (MWCNTs) were made using mechanical alloying, cold press and sintering. The quality of interactions between Al powders and CNTs in the metal matrix composite has a significant effect on mechanical properties. Motivated from the properties of functionalized CNTs, the current study use this material rather than the raw type, because of its reactivity. Besides, a poly-vinyl-alcohol pre-mixing is done, the aim of which is to enhance mixing process. The functionalized carbon nanotubes ware made by chemically method through refluxing with nitric acid. By this method functional groups have been created on CNTs surfaces. 1% and 3% functionalized carbon nanotubes were manufactured using the aforementioned method. To provide unbiased comparisons, 1% and 3% with raw CNTs and pure aluminum is produced with same manner. The numerical experiments affirm the superiority of the functionalized carbon nano-tubes in terms of the relative density and hardness of nanocomposites. As a final activity, the Fourier transformation infrared spectroscopy and field emission scanning electron microscopy techniques were used to characterize the carbon nanotubes and the powders.

  9. Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Ng, T. Y.; Yeak, S. H.; Liew, K. M.

    2008-02-01

    A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods.

  10. Use of Functionalized Carbon Nanotubes for Covalent Attachment of Nanotubes to Silicon

    NASA Technical Reports Server (NTRS)

    Tour, James M.; Dyke, Christopher A.; Maya, Francisco; Stewart, Michael P.; Chen, Bo; Flatt, Austen K.

    2012-01-01

    The purpose of the invention is to covalently attach functionalized carbon nanotubes to silicon. This step allows for the introduction of carbon nanotubes onto all manner of silicon surfaces, and thereby introduction of carbon nano - tubes covalently into silicon-based devices, onto silicon particles, and onto silicon surfaces. Single-walled carbon nanotubes (SWNTs) dispersed as individuals in surfactant were functionalized. The nano - tube was first treated with 4-t-butylbenzenediazonium tetrafluoroborate to give increased solubility to the carbon nanotube; the second group attached to the sidewall of the nanotube has a silyl-protected terminal alkyne that is de-protected in situ. This gives a soluble carbon nanotube that has functional groups appended to the sidewall that can be attached covalently to silicon. This reaction was monitored by UV/vis/NJR to assure direct covalent functionalization.

  11. Functional materials based on carbon nanotubes: Carbon nanotube actuators and noncovalent carbon nanotube modification

    NASA Astrophysics Data System (ADS)

    Fifield, Leonard S.

    Carbon nanotubes have attractive inherent properties that encourage the development of new functional materials and devices based on them. The use of single wall carbon nanotubes as electromechanical actuators takes advantage of the high mechanical strength, surface area and electrical conductivity intrinsic to these molecules. The work presented here investigates the mechanisms that have been discovered for actuation of carbon nanotube paper: electrostatic, quantum chemical charge injection, pneumatic and viscoelastic. A home-built apparatus for the measurement of actuation strain is developed and utilized in the investigation. An optical fiber switch, the first demonstrated macro-scale device based on the actuation of carbon nanotubes, is described and its performance evaluated. Also presented here is a new general process designed to modify the surface of carbon nanotubes in a non-covalent, non-destructive way. This method can be used to impart new functionalities to carbon nanotube samples for a variety of applications including sensing, solar energy conversion and chemical separation. The process described involves the achievement of large degrees of graphitic surface coverage with polycyclic aromatic hydrocarbons through the use of supercritical fluids. These molecules are bifunctional agents that anchor a desired chemical group to the aromatic surface of the carbon nanotubes without adversely disrupting the conjugated backbone that gives rise the attractive electronic and physical properties of the nanotubes. Both the nanotube functionalization work and the actuator work presented here emphasize how an understanding and control of nanoscale structure and phenomena can be of vital importance in achieving desired performance for active materials. Opportunities for new devices with improved function over current state-of-the-art can be envisioned and anticipated based on this understanding and control.

  12. Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes

    NASA Astrophysics Data System (ADS)

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

    2008-11-01

    By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

  13. Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes.

    PubMed

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

    2008-11-19

    By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

  14. Binding and condensation of plasmid DNA onto functionalized carbon nanotubes: toward the construction of nanotube-based gene delivery vectors.

    PubMed

    Singh, Ravi; Pantarotto, Davide; McCarthy, David; Chaloin, Olivier; Hoebeke, Johan; Partidos, Charalambos D; Briand, Jean-Paul; Prato, Maurizio; Bianco, Alberto; Kostarelos, Kostas

    2005-03-30

    Carbon nanotubes (CNTs) constitute a class of nanomaterials that possess characteristics suitable for a variety of possible applications. Their compatibility with aqueous environments has been made possible by the chemical functionalization of their surface, allowing for exploration of their interactions with biological components including mammalian cells. Functionalized CNTs (f-CNTs) are being intensively explored in advanced biotechnological applications ranging from molecular biosensors to cellular growth substrates. We have been exploring the potential of f-CNTs as delivery vehicles of biologically active molecules in view of possible biomedical applications, including vaccination and gene delivery. Recently we reported the capability of ammonium-functionalized single-walled CNTs to penetrate human and murine cells and facilitate the delivery of plasmid DNA leading to expression of marker genes. To optimize f-CNTs as gene delivery vehicles, it is essential to characterize their interactions with DNA. In the present report, we study the interactions of three types of f-CNTs, ammonium-functionalized single-walled and multiwalled carbon nanotubes (SWNT-NH3+; MWNT-NH3+), and lysine-functionalized single-walled carbon nanotubes (SWNT-Lys-NH3+), with plasmid DNA. Nanotube-DNA complexes were analyzed by scanning electron microscopy, surface plasmon resonance, PicoGreen dye exclusion, and agarose gel shift assay. The results indicate that all three types of cationic carbon nanotubes are able to condense DNA to varying degrees, indicating that both nanotube surface area and charge density are critical parameters that determine the interaction and electrostatic complex formation between f-CNTs with DNA. All three different f-CNT types in this study exhibited upregulation of marker gene expression over naked DNA using a mammalian (human) cell line. Differences in the levels of gene expression were correlated with the structural and biophysical data obtained for the f

  15. Interaction of cholesterol with carbon nanotubes: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Ciani, Anthony J.; Gupta, Bikash C.; Batra, Inder P.

    2008-07-01

    Carbon nanotubes (CNT) are being presented as medical devices at an increasing rate. To date, they have been suggested as targets for the thermal ablation of cancers, as delivery systems for pharmaceuticals, and as bio-sensors. A common thread amongst these applications is that CNTs are used as a delivery vector for some pharmaceutical into the body. We consider here the possibility that CNTs might be used as a device to trap and remove chemicals, particularly cholesterol, from a living organism. We have performed ab-initio calculations to determine how cholesterol might interact with CNTs placed inside the body. We have found that cholesterol exhibits no particular affinity for or effect on a bare CNT; however, its binding energy can be increased by functionalizing the CNT with a Ca adatom. We found that a Ca adatom on the wall of a CNT increases the binding energy of cholesterol to a CNT by around 1.5 eV, regardless of the nanotube's diameter. The presence of the cholesterol does not affect the band structure of the CNT, but the Ca atom does have an effect near the Fermi level. This indicates that a CNT based detector could function by detecting the alteration to the electronic structure caused by the induced adsorption of an adatom in the trinary system of CNT + cholesterol + adatom.

  16. Patterned growth of carbon nanotubes obtained by high density plasma chemical vapor deposition

    NASA Astrophysics Data System (ADS)

    Mousinho, A. P.; Mansano, R. D.

    2015-03-01

    Patterned growth of carbon nanotubes by chemical vapor deposition represents an assembly approach to place and orient nanotubes at a stage as early as when they are synthesized. In this work, the carbon nanotubes were obtained at room temperature by High Density Plasmas Chemical Vapor Deposition (HDPCVD) system. This CVD system uses a new concept of plasma generation, where a planar coil coupled to an RF system for plasma generation was used with an electrostatic shield for plasma densification. In this mode, high density plasmas are obtained. We also report the patterned growth of carbon nanotubes on full 4-in Si wafers, using pure methane plasmas and iron as precursor material (seed). Photolithography processes were used to pattern the regions on the silicon wafers. The carbon nanotubes were characterized by micro-Raman spectroscopy, the spectra showed very single-walled carbon nanotubes axial vibration modes around 1590 cm-1 and radial breathing modes (RBM) around 120-400 cm-1, confirming that high quality of the carbon nanotubes obtained in this work. The carbon nanotubes were analyzed by atomic force microscopy and scanning electron microscopy too. The results showed that is possible obtain high-aligned carbon nanotubes with patterned growth on a silicon wafer with high reproducibility and control.

  17. Effects of inter-tube coupling on the electro-optical properties of silicon carbide nanotube bundles studied by density functional theory

    NASA Astrophysics Data System (ADS)

    Behzad, Somayeh

    2015-09-01

    The electronic and optical properties of bundled armchair and zigzag silicon carbide nanotubes (SiCNTs) are investigated by using density functional theory. The effects of inter-tube coupling on the electronic dispersions of SiCNT bundles are demonstrated. It was found that the band structure of (6, 0) SiCNT bundle shows metallic feature. The calculated dielectric functions of the armchair and zigzag bundles are similar to that of the isolated tubes, except for the appearance of broadened peaks, small shifts of peak positions about 0.1 eV and increasing of peak intensities. For (6, 0) SiCNT with smaller radius, by considering interband and interaband transitions, the band structure coupling causes an extra peak at low energies.

  18. Enhancing the efficiency of lithium intercalation in carbon nanotube bundles using surface functional groups.

    PubMed

    Xiao, Shiyan; Zhu, Hong; Wang, Lei; Chen, Liping; Liang, Haojun

    2014-08-14

    The effect of surface functionalization on the ability and kinetics of lithium intercalation in carbon nanotube (CNT) bundles has been studied by comparing the dynamical behaviors of lithium (Li) ions in pristine and -NH2 functionalized CNTs via ab initio molecular dynamics simulations. It was observed that lithium intercalation has been achieved quickly for both the pristine and surface functionalized CNT bundle. Our calculations demonstrated for the first time that CNT functionalization improved the efficiency of lithium intercalation significantly at both low and high Li ion density. Moreover, we found that keeping the nanotubes apart with an appropriate distance and charging the battery at a rational rate were beneficial to achieve a high rate of lithium intercalation. Besides, the calculated adsorption energy curves indicated that the potential wells in the system of -NH2 functionalized CNT were deeper than that of the pristine CNT bundle by 0.74 eV, and a third energy minimum with a value of 2.64 eV existed at the midpoint of the central axis of the nanotube. Thus, it would be more difficult to remove Li ions from the nanotube interior after surface functionalization. The barrier for lithium diffusion in the interior of the nanotube is greatly decreased because of the surface functional groups. Based on these results, we would suggest to "damage" the nanotube by introducing defects at its sidewall in order to improve not only the capacity of surface functionalized CNTs but also the efficiency of lithium intercalation and deintercalation processes. Our results presented here are helpful in understanding the mechanism of lithium intercalation into nanotube bundles, which may potentially be applied in the development of CNT based electrodes.

  19. Selective functionalization of carbon nanotubes

    NASA Technical Reports Server (NTRS)

    Strano, Michael S. (Inventor); Usrey, Monica (Inventor); Barone, Paul (Inventor); Dyke, Christopher A. (Inventor); Tour, James M. (Inventor); Kittrell, W. Carter (Inventor); Hauge, Robert H. (Inventor); Smalley, Richard E. (Inventor)

    2009-01-01

    The present invention is directed toward methods of selectively functionalizing carbon nanotubes of a specific type or range of types, based on their electronic properties, using diazonium chemistry. The present invention is also directed toward methods of separating carbon nanotubes into populations of specific types or range(s) of types via selective functionalization and electrophoresis, and also to the novel compositions generated by such separations.

  20. Selective Functionalization of Carbon Nanotubes: Part II

    NASA Technical Reports Server (NTRS)

    Meyyappan, Meyya; Khare, Bishun

    2010-01-01

    An alternative method of low-temperature plasma functionalization of carbon nanotubes provides for the simultaneous attachment of molecular groups of multiple (typically two or three) different species or different mixtures of species to carbon nanotubes at different locations within the same apparatus. This method is based on similar principles, and involves the use of mostly the same basic apparatus, as those of the methods described in "Low-Temperature Plasma Functionalization of Carbon Nanotubes" (ARC-14661-1), NASA Tech Briefs, Vol. 28, No. 5 (May 2004), page 45. The figure schematically depicts the basic apparatus used in the aforementioned method, with emphasis on features that distinguish the present alternative method from the other. In this method, one exploits the fact that the composition of the deposition plasma changes as the plasma flows from its source in the precursor chamber toward the nanotubes in the target chamber. As a result, carbon nanotubes mounted in the target chamber at different flow distances (d1, d2, d3 . . .) from the precursor chamber become functionalized with different species or different mixtures of species. In one series of experiments to demonstrate this method, N2 was used as the precursor gas. After the functionalization process, the carbon nanotubes from three different positions in the target chamber were examined by Fourier-transform infrared spectroscopy to identify the molecular groups that had become attached. On carbon nanotubes from d1 = 1 cm, the attached molecular groups were found to be predominantly C-N and C=N. On carbon nanotubes from d2 = 2.5 cm, the attached molecular groups were found to be predominantly C-(NH)2 and/or C=NH2. (The H2 was believed to originate as residual hydrogen present in the nanotubes.) On carbon nanotubes from d3 = 7 cm no functionalization could be detected - perhaps, it was conjectured, because this distance is downstream of the plasma source, all of the free ions and free radicals of

  1. Density Functional Study of the Structure, Stability and Oxygen Reduction Activity of Ultrathin Platinum Nanowires

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Matanovic, Ivana; Kent, Paul; Garzon, Fernando

    2013-03-14

    We used density functional theory to study the difference in the structure, stability and catalytic reactivity between ultrathin, 0.5–1.0 nm diameter, platinum nanotubes and nanowires. Model nanowires were formed by inserting an inner chain of platinum atoms in small diameter nanotubes. In this way more stable, non-hollow structures were formed. The difference in the electronic structure of platinum nanotubes and nanowires was examined by inspecting the density of surface states and band structure. Furthermore, reactivity toward the oxygen reduction reaction of platinum nanowires was assessed by studying the change in the chemisorption energies of oxygen, hydroxyl, and hydroperoxyl groups, inducedmore » by converting the nanotube models to nanowires. Both ultrathin platinum nanotubes and nanowires show distinct properties compared to bulk platinum. Single-wall nanotubes and platinum nanowires with diameters larger than 1 nm show promise for use as oxygen reduction catalysts.« less

  2. Fabrication and functionalization of carbon nanotube field effect transistors for bio-sensing applications

    NASA Astrophysics Data System (ADS)

    Zhou, Jianyun

    Single walled carbon nanotube based field effect transistors are fabricated using photolithography and electron beam lithography techniques. First catalyst islands are deposited onto the substrate using standard optical lithographic techniques, and the nanotubes are grown by catalytic chemical vapor deposition from the pre-patterned catalyst islands. After imaging the grown nanotubes, the metal contact electrodes are patterned using lithography, followed by metal deposition using a sputtering technique. Both single nanotube devices and nanotube film devices are fabricated using this method. The single nanotube devices can be semiconducting, ambipolar, or metallic, with the resistance ranging from tens of kilo ohms to a few mega ohms, while the film devices are generally metallic, with only a few kilo ohms of resistance. Semiconducting single nanotube devices are functionalized for sensor applications. An electrodeposition technique was developed to functionalize the nanotube with a few materials, including avidin, chitosan, and metal nanoparticles. Among them, metal nanoparticle deposition is the most successful, and both gold and silver nanoparticles have been successfully deposited onto the sidewalls of the nanotubes from an "in situ" sacrificial electrode. The size and density of the nanoparticles, to some extent, can be tailored by controlling the deposition voltage. The gold nanoparticles are generally spherical, while the silver nanoparticles have branching snowflake shapes. These nanoparticles change the ON-state conductance of the nanotube while maintaining its semiconducting characteristics. The gold nanoparticles on the nanotube sidewalls can serve as anchoring sites for thiol-terminated biomolecules to functionalize the device for biosensing purposes. Results have shown that the thiol-terminated molecules can bind to the Au nanoparticles; however, nonspecific binding to the SiO2 surface is still abundant. Therefore, a self assembled monolayer (SAM) of

  3. Functionalization of vertically aligned carbon nanotubes.

    PubMed

    Van Hooijdonk, Eloise; Bittencourt, Carla; Snyders, Rony; Colomer, Jean-François

    2013-01-01

    This review focuses and summarizes recent studies on the functionalization of carbon nanotubes oriented perpendicularly to their substrate, so-called vertically aligned carbon nanotubes (VA-CNTs). The intrinsic properties of individual nanotubes make the VA-CNTs ideal candidates for integration in a wide range of devices, and many potential applications have been envisaged. These applications can benefit from the unidirectional alignment of the nanotubes, the large surface area, the high carbon purity, the outstanding electrical conductivity, and the uniformly long length. However, practical uses of VA-CNTs are limited by their surface characteristics, which must be often modified in order to meet the specificity of each particular application. The proposed approaches are based on the chemical modifications of the surface by functionalization (grafting of functional chemical groups, decoration with metal particles or wrapping of polymers) to bring new properties or to improve the interactions between the VA-CNTs and their environment while maintaining the alignment of CNTs.

  4. Functionalization of vertically aligned carbon nanotubes

    PubMed Central

    Snyders, Rony; Colomer, Jean-François

    2013-01-01

    Summary This review focuses and summarizes recent studies on the functionalization of carbon nanotubes oriented perpendicularly to their substrate, so-called vertically aligned carbon nanotubes (VA-CNTs). The intrinsic properties of individual nanotubes make the VA-CNTs ideal candidates for integration in a wide range of devices, and many potential applications have been envisaged. These applications can benefit from the unidirectional alignment of the nanotubes, the large surface area, the high carbon purity, the outstanding electrical conductivity, and the uniformly long length. However, practical uses of VA-CNTs are limited by their surface characteristics, which must be often modified in order to meet the specificity of each particular application. The proposed approaches are based on the chemical modifications of the surface by functionalization (grafting of functional chemical groups, decoration with metal particles or wrapping of polymers) to bring new properties or to improve the interactions between the VA-CNTs and their environment while maintaining the alignment of CNTs. PMID:23504581

  5. Inorganic nanotubes.

    PubMed

    Tenne, Reshef; Rao, C N R

    2004-10-15

    Following the discovery of carbon fullerenes and carbon nanotubes, it was hypothesized that nanoparticles of inorganic compounds with layered (two-dimensional) structure, such as MoS(2), will not be stable against folding and form nanotubes and fullerene-like structures: IF. The synthesis of numerous other inorganic nanotubes has been reported in recent years. Various techniques for the synthesis of inorganic nanotubes, including high-temperature reactions and strategies based on 'chemie douce' (soft chemistry, i.e. low-temperature) processes, are described. First-principle, density functional theory based calculations are able to provide substantial information on the structure and properties of such nanotubes. Various properties of inorganic nanotubes, including mechanical, electronic and optical properties, are described in brief. Some potential applications of the nanotubes in tribology, protection against impact, (photo)catalysis, batteries, etc., are discussed.

  6. Influence of the Surface Functional Group Density on the Carbon-Nanotube-Induced α-Chymotrypsin Structure and Activity Alterations.

    PubMed

    Zhao, Xingchen; Hao, Fang; Lu, Dawei; Liu, Wei; Zhou, Qunfang; Jiang, Guibin

    2015-08-26

    Because of the special properties of carbon nanotubes (CNTs), their applications have been introduced to many fields. The biosafety of these emerging materials is of high concern concomitantly. Because CNTs may initially bind with proteins in biofluids before they exert biological effects, it is of great importance to understand how the target proteins interact with these exogenous nanomaterials. Here we investigated the interaction between α-chymotrypsin (α-ChT) and carboxylized multiwalled CNTs in a simulated biophysical environment utilizing the techniques of fluorescence, UV-vis, circular dichroism spectroscopy, ζ potential, atomic force microscopy, and bicinchoninic acid analysis. It was demonstrated that CNTs interacted with α-ChT through electrostatic forces, causing a decrement in the α-helix and an increment in the β-sheet content of the protein. The protein fluorescence was quenched in a static mode. The increase in the surface modification density of CNTs enhanced the protein absorption and decreased the enzymatic activity correspondingly. α-ChT activity inhibition induced by CNTs with low surface modification density exhibited noncompetitive characteristics; however, a competitive feature was observed when CNTs with high surface modification density interacted with the protein. An increase of the ionic strength in the reaction buffer may help to reduce the interaction between CNTs and α-ChT because the high ionic strength may favor the release of the protein from binding on a CNT surface modified with functional groups. Accordingly, the functionalization density on the CNT surface plays an important role in the regulation of their biological effects and is worthy of concern when new modified CNTs are developed.

  7. The importance of carbon nanotube wire density, structural uniformity, and purity for fabricating homogeneous carbon nanotube-copper wire composites by copper electrodeposition

    NASA Astrophysics Data System (ADS)

    Sundaram, Rajyashree; Yamada, Takeo; Hata, Kenji; Sekiguchi, Atsuko

    2018-04-01

    We present the influence of density, structural regularity, and purity of carbon nanotube wires (CNTWs) used as Cu electrodeposition templates on fabricating homogeneous high-electrical performance CNT-Cu wires lighter than Cu. We show that low-density CNTWs (<0.6 g/cm3 for multiwall nanotube wires) with regular macro- and microstructures and high CNT content (>90 wt %) are essential for making homogeneous CNT-Cu wires. These homogeneous CNT-Cu wires show a continuous Cu matrix with evenly mixed nanotubes of high volume fractions (˜45 vol %) throughout the wire-length. Consequently, the composite wires show densities ˜5.1 g/cm3 (33% lower than Cu) and electrical conductivities ˜6.1 × 104 S/cm (>100 × CNTW conductivity). However, composite wires from templates with higher densities or structural inconsistencies are non-uniform with discontinuous Cu matrices and poor CNT/Cu mixing. These non-uniform CNT-Cu wires show conductivities 2-6 times lower than the homogeneous composite wires.

  8. Single Wall Nanotube Type-Specific Functionalization and Separation

    NASA Technical Reports Server (NTRS)

    Boul, Peter; Nikolaev, Pavel; Sosa, Edward; Arepalli, Sivaram; Yowell, Leonard

    2008-01-01

    Metallic single-wall carbon nanotubes were selectively solubilized in THF and separated from semiconducting nanotubes. Once separated, the functionalized metallic tubes were de-functionalized to restore their metallic band structure. Absorption and Raman spectroscopy of the enriched samples support conclusions of the enrichment of nanotube samples by metallic type. A scalable method for enriching nanotube conductive type has been developed. Raman and UV-Vis data indicate SWCNT reaction with dodecylbenzenediazonium results in metallic enrichment. It is expected that further refinement of this techniques will lead to more dramatic separations of types and diameters.

  9. Functionalized carbon nanotube based hybrid electrochemical capacitors using neutral bromide redox-active electrolyte for enhancing energy density

    NASA Astrophysics Data System (ADS)

    Tang, Xiaohui; Lui, Yu Hui; Chen, Bolin; Hu, Shan

    2017-06-01

    A hybrid electrochemical capacitor (EC) with enhanced energy density is realized by integrating functionalized carbon nanotube (FCNT) electrodes with redox-active electrolyte that has a neutral pH value (1 M Na2SO4 and 0.5 M KBr mixed aqueous solution). The negative electrode shows an electric double layer capacitor-type behavior. On the positive electrode, highly reversible Br-/Br3- redox reactions take place, presenting a battery-type behavior, which contributes to increase the capacitance of the hybrid cell. The voltage window of the whole cell is extended up to 1.5 V because of the high over-potentials of oxygen and hydrogen evolution reactions in the neutral electrolyte. Compared with raw CNT, the FCNT has better wettability in the aqueous electrolyte and contributes to increase the electric double layer capacitance of the cell. As a result, the maximum energy density of 28.3 Wh kg-1 is obtained from the hybrid EC at 0.5 A g-1 without sacrificing its power density, which is around 4 times larger than that of the electrical double layer capacitor constructed by FCNT electrodes and 1 M Na2SO4 electrolyte. Moreover, the discharge capacity retained 86.3% of its initial performance after 10000 cycles of galvanostatic charge and discharge test (10 A/g), suggesting its long life cycle even at high current loading.

  10. Fringing-field dielectrophoretic assembly of ultrahigh-density semiconducting nanotube arrays with a self-limited pitch

    NASA Astrophysics Data System (ADS)

    Cao, Qing; Han, Shu-Jen; Tulevski, George S.

    2014-09-01

    One key challenge of realizing practical high-performance electronic devices based on single-walled carbon nanotubes is to produce electronically pure nanotube arrays with both a minuscule and uniform inter-tube pitch for sufficient device-packing density and homogeneity. Here we develop a method in which the alternating voltage-fringing electric field formed between surface microelectrodes and the substrate is utilized to assemble semiconducting nanotubes into well-aligned, ultrahigh-density and submonolayered arrays, with a consistent pitch as small as 21±6 nm determined by a self-limiting mechanism, based on the unique field focusing and screening effects of the fringing field. Field-effect transistors based on such nanotube arrays exhibit record high device transconductance (>50 μS μm-1) and decent on current per nanotube (~1 μA per tube) together with high on/off ratios at a drain bias of -1 V.

  11. Nanofilter platform based on functionalized carbon nanotubes for adsorption and elimination of Acrolein, a toxicant in cigarette smoke

    NASA Astrophysics Data System (ADS)

    Yoosefian, Mehdi; Pakpour, Atef; Etminan, Nazanin

    2018-06-01

    This paper discusses the use of carboxylated single-walled carbon nanotube as a general nanofilter platform for the removal of acrolein carcinogen from cigarette smoke. The analyses carried out in the detailed study of the electronic and structural effects of the adsorption of acrolein onto COOH loaded on single-walled carbon nanotube under the density functional theory framework. The results of Bader theory of atoms in molecules, natural bond orbital, molecular potential electron surface and density of state confirm the potential application of the suggested nanofilter platform.

  12. Functionalization of carbon nanotubes by water plasma.

    PubMed

    Hussain, S; Amade, R; Jover, E; Bertran, E

    2012-09-28

    Multiwall carbon nanotubes grown by plasma enhanced chemical vapour deposition were functionalized by H(2)O plasma treatment. Through a controlled functionalization process of the carbon nanotubes (CNTs) we were able to modify and tune their chemical reactivity, expanding the range of potential applications in the field of energy and environment. In particular, different oxygen groups were attached to the surfaces of the nanotubes (e.g. carboxyl, hydroxyl and carbonyl), which changed their physicochemical properties. In order to optimize the main operational parameters of the H(2)O plasma treatment, pressure and power, a Box-Wilson experimental design was adopted. Analysis of the morphology, electrochemical properties and functional groups attached to the surfaces of the CNTs allowed us to determine which treatment conditions were suitable for different applications. After water plasma treatment the specific capacitance of the nanotubes increased from 23 up to 68 F g(-1) at a scan rate of 10 mV s(-1).

  13. Low-Temperature Plasma Functionalization of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Khare, Bishun; Meyyappan, M.

    2004-01-01

    A low-temperature plasma process has been devised for attaching specified molecular groups to carbon nanotubes in order to impart desired chemical and/or physical properties to the nanotubes for specific applications. Unlike carbon-nanotube- functionalization processes reported heretofore, this process does not involve the use of wet chemicals, does not involve exposure of the nanotubes to high temperatures, and generates very little chemical residue. In addition, this process can be carried out in a relatively simple apparatus and can readily be scaled up to mass production.

  14. Advanced carbon nanotubes functionalization

    NASA Astrophysics Data System (ADS)

    Setaro, A.

    2017-10-01

    Similar to graphene, carbon nanotubes are materials made of pure carbon in its sp2 form. Their extended conjugated π-network provides them with remarkable quantum optoelectronic properties. Frustratingly, it also brings drawbacks. The π-π stacking interaction makes as-produced tubes bundle together, blurring all their quantum properties. Functionalization aims at modifying and protecting the tubes while hindering π-π stacking. Several functionalization strategies have been developed to circumvent this limitation in order for nanotubes applications to thrive. In this review, we summarize the different approaches established so far, emphasizing the balance between functionalization efficacy and the preservation of the tubes’ properties. Much attention will be given to a functionalization strategy overcoming the covalent-noncovalent dichotomy and to the implementation of two advanced functionalization schemes: (a) conjugation with molecular switches, to yield hybrid nanosystems with chemo-physical properties that can be tuned in a controlled and reversible way, and; (b) plasmonic nanosystems, whose ability to concentrate and enhance the electromagnetic fields can be taken advantage of to enhance the optical response of the tubes.

  15. A review on protein functionalized carbon nanotubes.

    PubMed

    Nagaraju, Kathyayini; Reddy, Roopa; Reddy, Narendra

    2015-12-18

    Carbon nanotubes (CNTs) have been widely recognized and used for controlled drug delivery and in various other fields due to their unique properties and distinct advantages. Both single-walled carbon nanotubes (SWCNTs) and multiwalled (MWCNTs) carbon nanotubes are used and/or studied for potential applications in medical, energy, textile, composite, and other areas. Since CNTs are chemically inert and are insoluble in water or other organic solvents, they are functionalized or modified to carry payloads or interact with biological molecules. CNTs have been preferably functionalized with proteins because CNTs are predominantly used for medical applications such as delivery of drugs, DNA and genes, and also for biosensing. Extensive studies have been conducted to understand the interactions, cytotoxicity, and potential applications of protein functionalized CNTs but contradicting results have been published on the cytotoxicity of the functionalized CNTs. This paper provides a brief review of CNTs functionalized with proteins, methods used to functionalize the CNTs, and their potential applications.

  16. Single functional group interactions with individual carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Friddle, Raymond W.; Lemieux, Melburne C.; Cicero, Giancarlo; Artyukhin, Alexander B.; Tsukruk, Vladimir V.; Grossman, Jeffrey C.; Galli, Giulia; Noy, Aleksandr

    2007-11-01

    Carbon nanotubes display a consummate blend of materials properties that affect applications ranging from nanoelectronic circuits and biosensors to field emitters and membranes. These applications use the non-covalent interactions between the nanotubes and chemical functionalities, often involving a few molecules at a time. Despite their wide use, we still lack a fundamental understanding and molecular-level control of these interactions. We have used chemical force microscopy to measure the strength of the interactions of single chemical functional groups with the sidewalls of vapour-grown individual single-walled carbon nanotubes. Surprisingly, the interaction strength does not follow conventional trends of increasing polarity or hydrophobicity, and instead reflects the complex electronic interactions between the nanotube and the functional group. Ab initio calculations confirm the observed trends and predict binding force distributions for a single molecular contact that match the experimental results. Our analysis also reveals the important role of molecular linkage dynamics in determining interaction strength at the single functional group level.

  17. Adsorption studies of volatile organic compounds on germanene nanotube emitted from banana fruit for quality assessment - A density functional application.

    PubMed

    Srimathi, U; Nagarajan, V; Chandiramouli, R

    2018-06-01

    We report the density functional application of adsorption behavior of volatile organic compounds (VOCs) emitted from the different ripening stages of banana fruit on germanene nanotube (GNT). Initially, the geometric structural stability of GNT is ascertained and the tunable electronic properties lead to the application of GNT as a base material in order to know the adsorption features of VOCs. We further explored the adsorption behavior of VOCs on to GNT through charge transfer, adsorption energy and band gap variation. The energy band structure and density of states (DOS) spectrum shows a noteworthy variation upon adsorption of different VOCs on to the GNT. Also, the electron density variation is noticed upon adsorption of VOCs emitted from the banana on to the GNT base material. Besides, the difference in the energy band gap of GNT upon emission of VOCs from banana leads to the use of GNT as a chemiresistor to assess fruit freshness with adsorption studies. Moreover, we suggest the use of GNT to discriminate the fruit freshness of banana through the adsorption process of VOCs on to GNT. Copyright © 2018 Elsevier Inc. All rights reserved.

  18. P(VDF-TrFE) ferroelectric nanotube array for high energy density capacitor applications.

    PubMed

    Li, Xue; Lim, Yee-Fun; Yao, Kui; Tay, Francis Eng Hock; Seah, Kar Heng

    2013-01-14

    Poly(vinylidene-fluoride-co-trifluoroethylene) (P(VDF-TrFE)) ferroelectric nanotube arrays were fabricated using an anodized alumina membrane (AAM) as a template and silver electrodes were deposited on both the outer and inner sides of the nanotubes by an electroless plating method. The nanotubes have the unique structure of being sealed at one end and linked at the open end, thus preventing electrical shorting between the inner and outer electrodes. Compared with a P(VDF-TrFE) film with a similar overall thickness, the idealized nanotube array has a theoretical capacitance that is 763 times larger due to the greatly enlarged contact area between the electrodes and the polymer dielectric. A capacitance that is 95 times larger has been demonstrated experimentally, thus indicating that such nanotube arrays are promising for realizing high density capacitance and high power dielectric energy storage.

  19. Functionalization of carbon nanotubes: Characterization, modeling and composite applications

    NASA Astrophysics Data System (ADS)

    Wang, Shiren

    Carbon nanotubes have demonstrated exceptional mechanical, thermal and electrical properties, and are regarded as one of the most promising reinforcement materials for the next generation of high performance structural and multifunctional composites. However, to date, most application attempts have been hindered by several technical roadblocks, such as poor dispersion and weak interfacial bonding. In this dissertation, several innovative functionalization methods were proposed, studied to overcome these technical issues in order to realize the full potential of nanotubes as reinforcement. These functionalization methods included precision sectioning of nanotubes using an ultra-microtome, electron-beam irradiation, amino and epoxide group grafting. The characterization results of atomic force microscope, transmission electronic microscope and Raman suggested that aligned carbon nanotubes can be precisely sectioned with controlled length and minimum sidewall damage. This study also designed and demonstrated new covalent functionalization approaches through unique epoxy-grafting and one-step amino-grafting, which have potential of scale-up for composite applications. In addition, the dissertation also successfully tailored the structure and properties of the thin nanotube film through electron beam irradiation. Significant improvement of both mechanical and electrical conducting properties of the irradiated nanotube films or buckypapers was achieved. All these methods demonstrated effectiveness in improving dispersion and interfacial bonding in the epoxy resin, resulting in considerable improvements in composite mechanical properties. Modeling of functionalization methods also provided further understanding and offered the reasonable explanations of SWNTs length distribution as well as carbon nanostructure transformation upon electron-beam irradiation. Both experimental and modeling results provide important foundations for the further comprehensively investigation of

  20. Preserving π-conjugation in covalently functionalized carbon nanotubes for optoelectronic applications.

    PubMed

    Setaro, Antonio; Adeli, Mohsen; Glaeske, Mareen; Przyrembel, Daniel; Bisswanger, Timo; Gordeev, Georgy; Maschietto, Federica; Faghani, Abbas; Paulus, Beate; Weinelt, Martin; Arenal, Raul; Haag, Rainer; Reich, Stephanie

    2017-01-30

    Covalent functionalization tailors carbon nanotubes for a wide range of applications in varying environments. Its strength and stability of attachment come at the price of degrading the carbon nanotubes sp 2 network and destroying the tubes electronic and optoelectronic features. Here we present a non-destructive, covalent, gram-scale functionalization of single-walled carbon nanotubes by a new [2+1] cycloaddition. The reaction rebuilds the extended π-network, thereby retaining the outstanding quantum optoelectronic properties of carbon nanotubes, including bright light emission at high degree of functionalization (1 group per 25 carbon atoms). The conjugation method described here opens the way for advanced tailoring nanotubes as demonstrated for light-triggered reversible doping through photochromic molecular switches and nanoplasmonic gold-nanotube hybrids with enhanced infrared light emission.

  1. Functionalized carbon nanotubes for potential medicinal applications.

    PubMed

    Zhang, Yi; Bai, Yuhong; Yan, Bing

    2010-06-01

    Functionalized carbon nanotubes display unique properties that enable a variety of medicinal applications, including the diagnosis and treatment of cancer, infectious diseases and central nervous system disorders, and applications in tissue engineering. These potential applications are particularly encouraged by their ability to penetrate biological membranes and relatively low toxicity. High aspect ratio, unique optical property and the likeness as small molecule make carbon nanotubes an unusual allotrope of element carbon. After functionalization, carbon nanotubes display potentials for a variety of medicinal applications, including the diagnosis and treatment of cancer, infectious diseases and central nervous system disorders, and applications in tissue engineering. These potential applications are particularly encouraged by their ability to penetrate biological membranes and relatively low toxicity. (c) 2010 Elsevier Ltd. All rights reserved.

  2. Chemically Functionalized Carbon Nanotubes as Substrates for Neuronal Growth

    PubMed Central

    Hu, Hui; Ni, Yingchun; Montana, Vedrana; Haddon, Robert C.; Parpura, Vladimir

    2009-01-01

    We report the use of chemically modified carbon nanotubes as a substrate for cultured neurons. The morphological features of neurons that directly reflect their potential capability in synaptic transmission are characterized. The chemical properties of carbon nanotubes are systematically varied by attaching different functional groups that confer known characteristics to the substrate. By manipulating the charge carried by functionalized carbon nanotubes we are able to control the outgrowth and branching pattern of neuronal processes. PMID:21394241

  3. Functionalization of Carbon Nanotubes via Electrophilic Substitution Reaction in Polyphosphoric Acid

    DTIC Science & Technology

    2006-07-26

    1 Title of proposed research: Functionalization of Carbon Nanotubes via Electrophilic Substitution Reaction in Polyphosphoric Acid Proposer: Jong...Choi, J.-Y.; Tan, L.-S.; Baek, J.-B. “Functionalization of carbon nanotubes via electrophilic substitution reaction in polyphosphoric acid” AFOSR...2006 4. TITLE AND SUBTITLE Functionalization of carbon nanotubes via electrophilic substitution reaction in polyphosphoric acid 5a. CONTRACT

  4. Hysteresis in Carbon Nanotube Transistors: Measurement and Analysis of Trap Density, Energy Level, and Spatial Distribution.

    PubMed

    Park, Rebecca Sejung; Shulaker, Max Marcel; Hills, Gage; Suriyasena Liyanage, Luckshitha; Lee, Seunghyun; Tang, Alvin; Mitra, Subhasish; Wong, H-S Philip

    2016-04-26

    We present a measurement technique, which we call the Pulsed Time-Domain Measurement, for characterizing hysteresis in carbon nanotube field-effect transistors, and demonstrate its applicability for a broad range of 1D and 2D nanomaterials beyond carbon nanotubes. The Pulsed Time-Domain Measurement enables the quantification (density, energy level, and spatial distribution) of charged traps responsible for hysteresis. A physics-based model of the charge trapping process for a carbon nanotube field-effect transistor is presented and experimentally validated using the Pulsed Time-Domain Measurement. Leveraging this model, we discover a source of traps (surface traps) unique to devices with low-dimensional channels such as carbon nanotubes and nanowires (beyond interface traps which exist in today's silicon field-effect transistors). The different charge trapping mechanisms for interface traps and surface traps are studied based on their temperature dependencies. Through these advances, we are able to quantify the interface trap density for carbon nanotube field-effect transistors (∼3 × 10(13) cm(-2) eV(-1) near midgap), and compare this against a range of previously studied dielectric/semiconductor interfaces.

  5. Structures with high number density of carbon nanotubes and 3-dimensional distribution

    NASA Technical Reports Server (NTRS)

    Chen, Zheng (Inventor); Tzeng, Yonhua (Inventor)

    2002-01-01

    A composite is described having a three dimensional distribution of carbon nanotubes. The critical aspect of such composites is a nonwoven network of randomly oriented fibers connected at their junctions to afford macropores in the spaces between the fibers. A variety of fibers may be employed, including metallic fibers, and especially nickel fibers. The composite has quite desirable properties for cold field electron emission applications, such as a relatively low turn-on electric field, high electric field enhancement factors, and high current densities. The composites of this invention also show favorable properties for other an electrode applications. Several methods, which also have general application in carbon nanotube production, of preparing these composites are described and employ a liquid feedstock of oxyhydrocarbons as carbon nanotube precursors.

  6. Influence of nanotube length and density on the plasmonic terahertz response of single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Karlsen, P.; Shuba, M. V.; Beckerleg, C.; Yuko, D. I.; Kuzhir, P. P.; Maksimenko, S. A.; Ksenevich, V.; Viet, Ho; Nasibulin, A. G.; Tenne, R.; Hendry, E.

    2018-01-01

    We measure the conductivity spectra of thin films comprising bundled single-walled carbon nanotubes (CNTs) of different average lengths in the frequency range 0.3-1000 THz and temperature interval 10-530 K. The observed temperature-induced changes in the terahertz conductivity spectra are shown to depend strongly on the average CNT length, with a conductivity around 1 THz that increases/decreases as the temperature increases for short/long tubes. This behaviour originates from the temperature dependence of the electron scattering rate, which we obtain from Drude fits of the measured conductivity in the range 0.3-2 THz for 10 μm length CNTs. This increasing scattering rate with temperature results in a subsequent broadening of the observed THz conductivity peak at higher temperatures and a shift to lower frequencies for increasing CNT length. Finally, we show that the change in conductivity with temperature depends not only on tube length, but also varies with tube density. We record the effective conductivities of composite films comprising mixtures of WS2 nanotubes and CNTs versus CNT density for frequencies in the range 0.3-1 THz, finding that the conductivity increases/decreases for low/high density films as the temperature increases. This effect arises due to the density dependence of the effective length of conducting pathways in the composite films, which again leads to a shift and temperature dependent broadening of the THz conductivity peak.

  7. Density functional theory for field emission from carbon nano-structures.

    PubMed

    Li, Zhibing

    2015-12-01

    Electron field emission is understood as a quantum mechanical many-body problem in which an electronic quasi-particle of the emitter is converted into an electron in vacuum. Fundamental concepts of field emission, such as the field enhancement factor, work-function, edge barrier and emission current density, will be investigated, using carbon nanotubes and graphene as examples. A multi-scale algorithm basing on density functional theory is introduced. We will argue that such a first principle approach is necessary and appropriate for field emission of nano-structures, not only for a more accurate quantitative description, but, more importantly, for deeper insight into field emission. Copyright © 2015 The Author. Published by Elsevier B.V. All rights reserved.

  8. Probing Photosensitization by Functionalized Carbon Nanotubes.

    PubMed

    Chen, Chia-Ying; Zepp, Richard G

    2015-12-01

    Carbon nanotubes (CNTs) photosensitize the production of reactive oxygen species that may damage organisms by biomembrane oxidation or mediate environmental transformations of CNTs. Photosensitization by derivatized carbon nanotubes from various synthetic methods, and thus with different intrinsic characteristics (e.g., diameter and electronic properties), has been investigated under environmentally relevant aquatic conditions. We used the CNT-sensitized photoisomerization of sorbic acid ((2E,4E)-hexa-2,4-dienoic acid) and singlet oxygen formation to quantify the triplet states ((3)CNT*) formed upon irradiation of selected single-walled carbon nanotubes (SWCNTs) and multiwalled carbon nanotubes (MWCNTs). The CNTs used in our studies were derivatized by carboxyl groups to facilitate their dispersion in water. Results indicate that high-defect-density (thus well-stabilized), small-diameter, and semiconducting-rich CNTs have higher-measured excited triplet state formation and therefore singlet oxygen ((1)O2) yield. Derivatized SWCNTs were significantly more photoreactive than derivatized MWCNTs. Moreover, addition of sodium chloride resulted in increased aggregation and small increases in (1)O2 production of CNTs. The most photoreactive CNTs exhibited comparable photoreactivity (in terms of (3)CNT* formation and (1)O2 yield) to reference natural organic matter (NOM) under sunlight irradiation with the same mass-based concentration. Selected reference NOM could therefore be useful in evaluating environmental photoreactivity or intended antibacterial applications of CNTs.

  9. Graphene and carbon nanotube composite electrodes for supercapacitors with ultra-high energy density.

    PubMed

    Cheng, Qian; Tang, Jie; Ma, Jun; Zhang, Han; Shinya, Norio; Qin, Lu-Chang

    2011-10-21

    We describe a graphene and single-walled carbon nanotube (SWCNT) composite film prepared by a blending process for use as electrodes in high energy density supercapacitors. Specific capacitances of 290.6 F g(-1) and 201.0 F g(-1) have been obtained for a single electrode in aqueous and organic electrolytes, respectively, using a more practical two-electrode testing system. In the organic electrolyte the energy density reached 62.8 Wh kg(-1) and the power density reached 58.5 kW kg(-1). The addition of single-walled carbon nanotubes raised the energy density by 23% and power density by 31% more than the graphene electrodes. The graphene/CNT electrodes exhibited an ultra-high energy density of 155.6 Wh kg(-1) in ionic liquid at room temperature. In addition, the specific capacitance increased by 29% after 1000 cycles in ionic liquid, indicating their excellent cyclicity. The SWCNTs acted as a conductive additive, spacer, and binder in the graphene/CNT supercapacitors. This work suggests that our graphene/CNT supercapacitors can be comparable to NiMH batteries in performance and are promising for applications in hybrid vehicles and electric vehicles. This journal is © the Owner Societies 2011

  10. 40 CFR 721.10663 - Functionalized multi-walled carbon nanotubes (generic).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Specific Chemical Substances § 721.10663 Functionalized multi-walled carbon nanotubes (generic). (a... generically as functionalized multi-walled carbon nanotubes (PMN P-12-44) is subject to reporting under this... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Functionalized multi-walled carbon...

  11. 40 CFR 721.10663 - Functionalized multi-walled carbon nanotubes (generic).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Specific Chemical Substances § 721.10663 Functionalized multi-walled carbon nanotubes (generic). (a... generically as functionalized multi-walled carbon nanotubes (PMN P-12-44) is subject to reporting under this... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Functionalized multi-walled carbon...

  12. Evidence of low-density and high-density liquid phases and isochore end point for water confined to carbon nanotube

    PubMed Central

    Nomura, Kentaro; Kaneko, Toshihiro; Bai, Jaeil; Francisco, Joseph S.; Yasuoka, Kenji; Zeng, Xiao Cheng

    2017-01-01

    Possible transition between two phases of supercooled liquid water, namely the low- and high-density liquid water, has been only predicted to occur below 230 K from molecular dynamics (MD) simulation. However, such a phase transition cannot be detected in the laboratory because of the so-called “no-man’s land” under deeply supercooled condition, where only crystalline ices have been observed. Here, we show MD simulation evidence that, inside an isolated carbon nanotube (CNT) with a diameter of 1.25 nm, both low- and high-density liquid water states can be detected near ambient temperature and above ambient pressure. In the temperature–pressure phase diagram, the low- and high-density liquid water phases are separated by the hexagonal ice nanotube (hINT) phase, and the melting line terminates at the isochore end point near 292 K because of the retracting melting line from 292 to 278 K. Beyond the isochore end point (292 K), low- and high-density liquid becomes indistinguishable. When the pressure is increased from 10 to 600 MPa along the 280-K isotherm, we observe that water inside the 1.25-nm-diameter CNT can undergo low-density liquid to hINT to high-density liquid reentrant first-order transitions. PMID:28373562

  13. The Effect of Chemical Functionalization on Mechanical Properties of Nanotube/Polymer Composites

    NASA Technical Reports Server (NTRS)

    Odegard, G. M.; Frankland, S. J. V.; Gates, T. S.

    2003-01-01

    The effects of the chemical functionalization of a carbon nanotube embedded in a nanotube/polyethylene composite on the bulk elastic properties are presented. Constitutive equations are established for both functionalized and non-functionalized nanotube composites systems by using an equivalent-continuum modeling technique. The elastic properties of both composites systems are predicted for various nanotube lengths, volume fractions, and orientations. The results indicate that for the specific composite material considered in this study, most of the elastic stiffness constants of the functionalized composite are either less than or equal to those of the non-functionalized composite.

  14. Separation of Bacteria, Protozoa and Carbon Nanotubes by Density Gradient Centrifugation

    PubMed Central

    Mortimer, Monika; Petersen, Elijah J.; Buchholz, Bruce A.; Holden, Patricia A.

    2016-01-01

    Sustainable production and use of carbon nanotube (CNT)-enabled materials require efficient assessment of CNT environmental hazards, including the potential for CNT bioaccumulation and biomagnification in environmental receptors. Microbes, as abundant organisms responsible for nutrient cycling in soil and water, are important ecological receptors for studying the effects of CNTs. Quantification of CNT association with microbial cells requires efficient separation of CNT-associated cells from individually dispersed CNTs and CNT agglomerates. Here, we designed, optimized, and demonstrated procedures for separating bacteria (Pseudomonas aeruginosa) from unbound multiwall carbon nanotubes (MWCNTs) and MWCNT agglomerates using sucrose density gradient centrifugation. We demonstrate separation of protozoa (Tetrahymena thermophila) from MWCNTs, bacterial agglomerates, and protozoan fecal pellets by centrifugation in an iodixanol solution. The presence of MWCNTs in the density gradients after centrifugation was determined by quantification of 14C-labeled MWCNTs; the recovery of microbes from the density gradient media was confirmed by optical microscopy. Protozoan intracellular contents of MWCNTs and of bacteria were also unaffected by the designed separation process. The optimized methods contribute to improved efficiency and accuracy in quantifying MWCNT association with bacteria and MWCNT accumulation in protozoan cells, thus supporting improved assessment of CNT bioaccumulation. PMID:27917301

  15. On the Interfacial Properties of Polymers/Functionalized Single-Walled Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Ansari, R.; Rouhi, S.; Ajori, S.

    2016-06-01

    Molecular dynamics (MD) simulations is used to study the adsorption of polyethylene (PE) and poly(ethylene oxide) (PEO) on the functionalized single-walled carbon nanotubes (SWCNTs). The effects of functionalization factor weight percent on the interaction energies of polymer chains with nanotubes are studied. Besides, the influences of different functionalization factors on the SWCNT/polymer interactions are investigated. It is shown that for both types of polymer chains, the largest interaction energies associates with the random O functionalized nanotubes. Besides, increasing temperature results in increasing the nanotube/polymer interaction energy. Considering the final shapes of adsorbed polymer chains on the SWCNTs, it is observed that the adsorbed conformations of PE chains are more contracted than those of PEO chains.

  16. Functionalized boron nitride nanotubes

    DOEpatents

    Sainsbury, Toby; Ikuno, Takashi; Zettl, Alexander K

    2014-04-22

    A plasma treatment has been used to modify the surface of BNNTs. In one example, the surface of the BNNT has been modified using ammonia plasma to include amine functional groups. Amine functionalization allows BNNTs to be soluble in chloroform, which had not been possible previously. Further functionalization of amine-functionalized BNNTs with thiol-terminated organic molecules has also been demonstrated. Gold nanoparticles have been self-assembled at the surface of both amine- and thiol-functionalized boron nitride Nanotubes (BNNTs) in solution. This approach constitutes a basis for the preparation of highly functionalized BNNTs and for their utilization as nanoscale templates for assembly and integration with other nanoscale materials.

  17. Control of Carbon Nanotube Density and Tower Height in an Array

    NASA Technical Reports Server (NTRS)

    Delzeit, Lance D. (Inventor); Schipper, John F. (Inventor)

    2010-01-01

    A method for controlling density or tower height of carbon nanotube (CNT) arrays grown in spaced apart first and second regions on a substrate. CNTs having a first density range (or first tower height range) are grown in the first region using a first source temperature range for growth. Subsequently or simultaneously, CNTs having a second density range (or second tower height range), having an average density (or average tower height) in the second region different from the average density (or average tower height) for the first region, are grown in the second region, using supplemental localized hearing for the second region. Application for thermal dissipation and/or dissipation of electrical charge or voltage in an electronic device are discussed.

  18. MODELING FUNCTIONALLY GRADED INTERPHASE REGIONS IN CARBON NANOTUBE REINFORCED COMPOSITES

    NASA Technical Reports Server (NTRS)

    Seidel, G. D.; Lagoudas, D. C.; Frankland, S. J. V.; Gates, T. S.

    2006-01-01

    A combination of micromechanics methods and molecular dynamics simulations are used to obtain the effective properties of the carbon nanotube reinforced composites with functionally graded interphase regions. The multilayer composite cylinders method accounts for the effects of non-perfect load transfer in carbon nanotube reinforced polymer matrix composites using a piecewise functionally graded interphase. The functional form of the properties in the interphase region, as well as the interphase thickness, is derived from molecular dynamics simulations of carbon nanotubes in a polymer matrix. Results indicate that the functional form of the interphase can have a significant effect on all the effective elastic constants except for the effective axial modulus for which no noticeable effects are evident.

  19. Controlled, Site-Specific Functionalization of Carbon Nanotubes with Diazonium Salts

    NASA Technical Reports Server (NTRS)

    Tour, James M.

    2013-01-01

    This work uses existing technologies to prepare a crossbar architecture of nano tubes, wherein one nanotube is fixed to a substrate, and a second nanotube is suspended a finite distance above. Both nano tubes can be individually addressed electrically. Application of opposite potentials to the two tubes causes the top tube to deform and to essentially come into contact with the lower tube. Contact here refers not to actual, physical contact, but rather within an infinitesimally small distance referred to as van der Walls contact, in which the entities may influence each other on a molecular and electronic scale. First, the top tube is physically deformed, leading to a potentially higher chemical reactivity at the point of deformation, based on current understanding of the effects of curvature strain on reactivity. This feature would allow selective functionalization at the junction via reaction with diazonium salts. Secondly, higher potential is achieved at the point of "cross" between the tubes. In a pending patent application, a method is claimed for directed self-assembly of molecular components onto the surface of metal or conductive materials by application of potential to the metal or conductive surface. In another pending patent application, a method is claimed for attaching molecules to the surface of nanotubes via the use of reactive diazonium salts. In the present invention, the directed functionalization of the crossed-nanotube junctions by applying a potential to the ends of the nanotubes in the presence of reactive diazonium slats, or other reactive molecular species is claimed. The diazonium salts are directed by the potential existing at the junction to react with the surface of the nanotube, thus placing functional molecular components at the junctions. The crossed nano tubes therefore provide a method of directly addressing the functionalized molecules, which have been shown to function as molecular switches, molecular wires, and in other

  20. Growth kinetics and growth mechanism of ultrahigh mass density carbon nanotube forests on conductive Ti/Cu supports.

    PubMed

    Sugime, Hisashi; Esconjauregui, Santiago; D'Arsié, Lorenzo; Yang, Junwei; Makaryan, Taron; Robertson, John

    2014-09-10

    We evaluate the growth kinetics and growth mechanism of ultrahigh mass density carbon nanotube forests. They are synthesized by chemical vapor deposition at 450 °C using a conductive Ti/Cu support and Co-Mo catalyst system. We find that Mo stabilizes Co particles preventing lift off during the initial growth stage, thus promoting the growth of ultrahigh mass density nanotube forests by the base growth mechanism. The morphology of the forest gradually changes with growth time, mostly because of a structural change of the catalyst particles. After 100 min growth, toward the bottom of the forest, the area density decreases from ∼ 3-6 × 10(11) cm(-2) to ∼ 5 × 10(10) cm(-2) and the mass density decreases from 1.6 to 0.38 g cm(-3). We also observe part of catalyst particles detached and embedded within nanotubes. The progressive detachment of catalyst particles results in the depletion of the catalyst metals on the substrate surfaces. This is one of the crucial reasons for growth termination and may apply to other catalyst systems where the same features are observed. Using the packed forest morphology, we demonstrate patterned forest growth with a pitch of ∼ 300 nm and a line width of ∼ 150 nm. This is one of the smallest patterning of the carbon nanotube forests to date.

  1. Separation of Bacteria, Protozoa and Carbon Nanotubes by Density Gradient Centrifugation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mortimer, Monika; Petersen, Elijah; Buchholz, Bruce

    Sustainable production and use of carbon nanotube (CNT)-enabled materials require efficient assessment of CNT environmental hazards, including the potential for CNT bioaccumulation and biomagnification in environmental receptors. Microbes, as abundant organisms responsible for nutrient cycling in soil and water, are important ecological receptors for studying the effects of CNTs. Quantification of CNT association with microbial cells requires efficient separation of CNT-associated cells from individually dispersed CNTs and CNT agglomerates. Here in this paper, we designed, optimized, and demonstrated procedures for separating bacteria (Pseudomonas aeruginosa) from unbound multiwall carbon nanotubes (MWCNTs) and MWCNT agglomerates using sucrose density gradient centrifugation. We demonstratemore » separation of protozoa (Tetrahymena thermophila) from MWCNTs, bacterial agglomerates, and protozoan fecal pellets by centrifugation in an iodixanol solution. The presence of MWCNTs in the density gradients after centrifugation was determined by quantification of 14C-labeled MWCNTs; the recovery of microbes from the density gradient media was confirmed by optical microscopy. Protozoan intracellular contents of MWCNTs and of bacteria were also unaffected by the designed separation process. Lastly, the optimized methods contribute to improved efficiency and accuracy in quantifying MWCNT association with bacteria and MWCNT accumulation in protozoan cells, thus supporting improved assessment of CNT bioaccumulation.« less

  2. Separation of Bacteria, Protozoa and Carbon Nanotubes by Density Gradient Centrifugation

    DOE PAGES

    Mortimer, Monika; Petersen, Elijah; Buchholz, Bruce; ...

    2016-10-12

    Sustainable production and use of carbon nanotube (CNT)-enabled materials require efficient assessment of CNT environmental hazards, including the potential for CNT bioaccumulation and biomagnification in environmental receptors. Microbes, as abundant organisms responsible for nutrient cycling in soil and water, are important ecological receptors for studying the effects of CNTs. Quantification of CNT association with microbial cells requires efficient separation of CNT-associated cells from individually dispersed CNTs and CNT agglomerates. Here in this paper, we designed, optimized, and demonstrated procedures for separating bacteria (Pseudomonas aeruginosa) from unbound multiwall carbon nanotubes (MWCNTs) and MWCNT agglomerates using sucrose density gradient centrifugation. We demonstratemore » separation of protozoa (Tetrahymena thermophila) from MWCNTs, bacterial agglomerates, and protozoan fecal pellets by centrifugation in an iodixanol solution. The presence of MWCNTs in the density gradients after centrifugation was determined by quantification of 14C-labeled MWCNTs; the recovery of microbes from the density gradient media was confirmed by optical microscopy. Protozoan intracellular contents of MWCNTs and of bacteria were also unaffected by the designed separation process. Lastly, the optimized methods contribute to improved efficiency and accuracy in quantifying MWCNT association with bacteria and MWCNT accumulation in protozoan cells, thus supporting improved assessment of CNT bioaccumulation.« less

  3. Methods for selective functionalization and separation of carbon nanotubes

    NASA Technical Reports Server (NTRS)

    Strano, Michael S. (Inventor); Usrey, Monica (Inventor); Barone, Paul (Inventor); Dyke, Christopher A. (Inventor); Tour, James M. (Inventor); Kittrell, W. Carter (Inventor); Hauge, Robert H (Inventor); Smalley, Richard E. (Inventor); Marek, legal representative, Irene Marie (Inventor)

    2011-01-01

    The present invention is directed toward methods of selectively functionalizing carbon nanotubes of a specific type or range of types, based on their electronic properties, using diazonium chemistry. The present invention is also directed toward methods of separating carbon nanotubes into populations of specific types or range(s) of types via selective functionalization and electrophoresis, and also to the novel compositions generated by such separations.

  4. β-armchair antimony nanotube: Structure, stability and electronic properties

    NASA Astrophysics Data System (ADS)

    Singh, Shilpa; Gupta, Sanjeev K.; Sonvane, Yogesh; Gajjar, P. N.

    2018-05-01

    In the present work, we have used density functional theory (DFT) to investigate the structure, stability and electronic properties of β-armchair antimony nanotube (ASbNT). We have calculated formation energy and found that β-armchair antimony nanotube (ASbNT) is energetically less stable than β-antimonene. The result shows that β-ASbNT of higher diameter are more stable than nanotubes of lower diameter while electronic band structure shows semiconducting nature of these nanotubes.

  5. Functionalized Carbon Nanotube-Polymer Composites and Interactions with Radiation

    NASA Technical Reports Server (NTRS)

    Shofner, Meisha (Inventor); Pulikkathara, Merlyn X. (Inventor); Wilkins, Richard (Inventor); Barrera, Enrique V. (Inventor); Vaidyanathan, Ranjii (Inventor)

    2014-01-01

    The present invention involves the interaction of radiation with functionalized carbon nanotubes that have been incorporated into various host materials, particularly polymeric ones. The present invention is directed to chemistries, methods, and apparatuses which exploit this type of radiation interaction, and to the materials which result from such interactions. The present invention is also directed toward the time dependent behavior of functionalized carbon nanotubes in such composite systems.

  6. Functionalized carbon nanotube-polymer composites and interactions with radiation

    NASA Technical Reports Server (NTRS)

    Barrera, Enrique V. (Inventor); Wilkins, Richard (Inventor); Shofner, Meisha (Inventor); Pulikkathara, Merlyn X. (Inventor); Vaidyanathan, Ranjii (Inventor)

    2008-01-01

    The present invention involves the interaction of radiation with functionalized carbon nanotubes that have been incorporated into various host materials, particularly polymeric ones. The present invention is directed to chemistries, methods, and apparatuses which exploit this type of radiation interaction, and to the materials which result from such interactions. The present invention is also directed toward the time dependent behavior of functionalized carbon nanotubes in such composite systems.

  7. High-density carbon nanotube buckypapers with superior transport and mechanical properties.

    PubMed

    Zhang, Ling; Zhang, Guang; Liu, Changhong; Fan, Shoushan

    2012-09-12

    High-density buckypapers were obtained by using well-aligned carbon nanotube arrays. The density of the buckypapers was as high as 1.39 g cm(-3), which is close to the ultimate density of ideal buckypapers. Then we measured the transport and mechanical properties of the buckypapers. Our results demonstrated that its electrical and thermal conductivities could be almost linearly improved by increasing its density. In particular, its superior thermal conductivity is nearly twice that of common metals, which enables it a lightweight and more efficient heat-transfer materials. The Young's modulus of the buckypapers could reach a magnitude over 2 GPa, which is greatly improved compared with previous reported results. In view of this, our work provided a simple and convenient method to prepare high-density buckypapers with excellent transport and mechanical properties.

  8. First-principles modeling of hafnia-based nanotubes.

    PubMed

    Evarestov, Robert A; Bandura, Andrei V; Porsev, Vitaly V; Kovalenko, Alexey V

    2017-09-15

    Hybrid density functional theory calculations were performed for the first time on structure, stability, phonon frequencies, and thermodynamic functions of hafnia-based single-wall nanotubes. The nanotubes were rolled up from the thin free layers of cubic and tetragonal phases of HfO 2 . It was shown that the most stable HfO 2 single-wall nanotubes can be obtained from hexagonal (111) layer of the cubic phase. Phonon frequencies have been calculated for different HfO 2 nanolayers and nanotubes to prove the local stability and to find the thermal contributions to their thermodynamic functions. The role of phonons in stability of nanotubes seems to be negligible for the internal energy and noticeable for the Helmholtz free energy. Zone folding approach has been applied to estimate the connection between phonon modes of the layer and nanotubes and to approximate the nanotube thermodynamic properties. It is found that the zone-folding approximation is sufficiently accurate for heat capacity, but less accurate for entropy. The comparison has been done between the properties of TiO 2 , ZrO 2 , and HfO 2 . © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  9. Dodecylamine functionalization of carbon nanotubes to improve dispersion, thermal and mechanical properties of polyethylene based nanocomposites

    NASA Astrophysics Data System (ADS)

    Ferreira, F. V.; Franceschi, W.; Menezes, B. R. C.; Brito, F. S.; Lozano, K.; Coutinho, A. R.; Cividanes, L. S.; Thim, G. P.

    2017-07-01

    This study presents the effect of dodecylamine (DDA) functionalization of carbon nanotubes (CNTs) on the thermo-physical and mechanical properties of high-density polyethylene (HDPE) based composites. Here, we showed that the functionalization with DDA improved the dispersion of the CNTs as well as the interfacial adhesion with the HDPE matrix via non-covalent interactions. The better dispersion and interaction of CNT in the HDPE matrix as a function of the surface chemistry was correlated with the improved thermo-physical and mechanical properties.

  10. Novel Functionalized Carbon Nanotube Supercapacitor Materials: Contribution to the Supercapacitor TIF

    DTIC Science & Technology

    2014-08-01

    Novel functionalized carbon nanotube supercapacitor materials Contribution to the supercapacitor TIF Trisha Huber...Novel functionalized carbon nanotube supercapacitor materials Contribution to the supercapacitor TIF Trisha Huber...presented as a log-log plot. As illustrated, supercapacitors offer performance intermediate between batteries and capacitors in that they exhibit higher

  11. Carbon nanotube-DNA nanoarchitectures and electronic functionality.

    PubMed

    Wang, Xu; Liu, Fei; Andavan, G T Senthil; Jing, Xiaoye; Singh, Krishna; Yazdanpanah, Vahid R; Bruque, Nicolas; Pandey, Rajeev R; Lake, Roger; Ozkan, Mihrimah; Wang, Kang L; Ozkan, Cengiz S

    2006-11-01

    Biological molecules such as deoxyribonucleic acid (DNA) possess inherent recognition and self-assembly capabilities, and are attractive templates for constructing functional hierarchical material structures as building blocks for nanoelectronics. Here we report the assembly and electronic functionality of nanoarchitectures based on conjugates of single-walled carbon nanotubes (SWNTs) functionalized with carboxylic groups and single-stranded DNA (ssDNA) sequences possessing terminal amino groups on both ends, hybridized together through amide linkages by adopting a straightforward synthetic route. Morphological and chemical-functional characterization of the nanoarchitectures are investigated using scanning electron microscopy, transmission electron microscopy, atomic force microscopy, energy-dispersive X-ray spectroscopy, Raman spectroscopy, and Fourier-transform infrared spectroscopy. Electrical measurements (I-V characterization) of the nanoarchitectures demonstrate negative differential resistance in the presence of SWNT/ssDNA interfaces, which indicates a biomimetic route to fabricating resonant tunneling diodes. I-V characterization on platinum-metallized SWNT-ssDNA nanoarchitectures via salt reduction indicates modulation of their electrical properties, with effects ranging from those of a resonant tunneling diode to a resistor, depending on the amount of metallization. Electron transport through the nanoarchitectures has been analyzed by density functional theory calculations. Our studies illustrate the great promise of biomimetic assembly of functional nanosystems based on biotemplated materials and present new avenues toward exciting future opportunities in nanoelectronics and nanobiotechnology.

  12. Functionalization of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Khare, Bishun N. (Inventor); Meyyappan, Meyya (Inventor)

    2007-01-01

    Method and system for functionalizing a collection of carbon nanotubes (CNTs). A selected precursor gas (e.g., H2, or F2, or CnHm) is irradiated to provide a cold plasma of selected target particles, such as atomic H or F, in a first chamber. The target particles are directed toward an array of CNTs located in a second chamber while suppressing transport of ultraviolet radiation to the second chamber. A CNT array is functionalized with the target particles, at or below room temperature, to a point of saturation, in an exposure time interval no longer than about 30 sec.

  13. Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD

    NASA Astrophysics Data System (ADS)

    Kamel, Maedeh; Raissi, Heidar; Morsali, Ali; Shahabi, Mahnaz

    2018-03-01

    In the present work, we have studied the drug delivery performance of the functionalized (5, 5) single-walled carbon nanotube with a carboxylic acid group for Flutamide anticancer drug in the gas phase as well as water solution by means of density functional theory calculations. The obtained results confirmed the energetic stability of the optimized geometries and revealed that the nature of drug adsorption on the functionalized carbon nanotube is physical. Our computations showed that the hydrogen bonding between active sites of Flutamide molecule and the carboxyl functional group of the nanotube plays a vital role in the stabilization of the considered configurations. The natural bond orbital analysis suggested that the functionalized nanotube plays the role of an electron donor and Flutamide molecule acts as an electron acceptor at the investigated complexes. In addition, molecular dynamics simulation is also utilized to investigate the effect of functionalized carbon nanotube chirality on the dynamic process of drug molecule adsorption on the nanotube surface. Simulation results demonstrated that drug molecules are strongly adsorbed on the functionalized nanotube surface with (10,5) chirality, as reflected by the most negative van der Waals interaction energy and a high number of hydrogen bonds between the functionalized nanotube and drug molecules.

  14. Functionalization of single-walled carbon nanotubes regulates their effect on hemostasis

    NASA Astrophysics Data System (ADS)

    Sokolov, A. V.; Aseychev, A. V.; Kostevich, V. A.; Gusev, A. A.; Gusev, S. A.; Vlasova, I. I.

    2011-04-01

    Applications of single-walled carbon nanotubes (SWNTs) in medical field imply the use of drug-coupled carbon nanotubes as well as carbon nanotubes functionalized with different chemical groups that change nanotube surface properties and interactions between nanotubes and cells. Covalent attachment of polyethylene glycol (PEG) to carboxylated single-walled carbon nanotubes (c-SWNT) is known to prevent the nanotubes from interaction with macrophages. Here we characterized nanotube's ability to stimulate coagulation processes in platelet-poor plasma (PPP), and evaluated the effect of SWNTs on platelet aggregation in platelet-rich plasma (PRP). Our study showed that PEG-SWNT did not affect the rate of clotting in PPP, while c-SWNT shortened the clot formation time five times compared to the control PPP. Since c-SWNT failed to accelerate coagulation in plasma lacking coagulation factor XI, it may be suggested that c-SWNT affects the contact activation pathway. In PRP, platelets responded to both SWNT types with irreversible aggregation, as evidenced by changes in the aggregate mean radius. However, the rate of aggregation induced by c-SWNT was two times higher than it was with PEG-SWNT. Cytological analysis also showed that c-SWNT was two times more efficient when compared to PEG-SWNT in aggregating platelets in PRP. Taken together, our results show that functionalization of nanoparticles can diminish their negative influence on blood cells. As seen from our data, modification of c-SWNT with PEG, when only a one percent of carbon atoms is bound to polymer (70 wt %), decreased the nanotube-induced coagulation in PRP and repelled the accelerating effect on the coagulation in PPP. Thus, when functionalized SWNTs are used for administration into bloodstream of laboratory animals, their possible pro-coagulant and pro-aggregating properties must be taken into account.

  15. Carbon Nanotube Purification and Functionalization

    NASA Technical Reports Server (NTRS)

    Lebron, Marisabel; Mintz, Eric; Smalley, Richard E.; Meador, Michael A.

    2003-01-01

    Carbon nanotubes have the potential to significantly enhance the mechanical, thermal, and electrical properties of polymers. However, dispersion of carbon nanotubes in a polymer matrix is hindered by the electrostatic forces that cause them to agglomerate. Chemical modification of the nanotubes is necessary to minimize these electrostatic forces and promote adhesion between the nanotubes and the polymer matrix. In a collaborative research program between Clark Atlanta University, Rice University, and NASA Glenn Research Center several approaches are being explored to chemically modify carbon nanotubes. The results of this research will be presented.

  16. Mechanical and electrical properties of low density polyethylene filled with carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Sabet, Maziyar; Soleimani, Hassan

    2014-08-01

    Carbon nanotubes (CNTs) reveal outstanding electrical and mechanical properties in addition to nanometer scale diameter and high aspect ratio, consequently, making it an ideal reinforcing agent for high strength polymer composites. Low density polyethylene (LDPE)/CNT composites were prepared via melt compounding. Mechanical and electrical properties of (LDPE)/CNT composites with different CNT contents were studied in this research.

  17. Effects of Functionalization of TiO2 Nanotube Array Sensors with Pd Nanoparticles on Their Selectivity

    PubMed Central

    Park, Sunghoon; Kim, Soohyun; Park, Suyoung; Lee, Wan In; Lee, Chongmu

    2014-01-01

    This study compared the responses of Pd-functionalized and pristine titanate (TiO2) nanotube arrays to ethanol with those to acetone to determine the effects of functionalization of TiO2 nanotubes with Pd nanoparticles on the sensitivity and selectivity. The responses of pristine and Pd-functionalized TiO2 nanotube arrays to ethanol gas at 200 °C were ∼2877% and ∼21,253%, respectively. On the other hand, the responses of pristine and Pd-functionalized TiO2 nanotube arrays to acetone gas at 250 °C were ∼1636% and 8746% respectively. In the case of ethanol sensing, the response and recovery times of Pd-functionalized TiO2 nanotubes (10.2 and 7.1 s) were obviously shorter than those of pristine TiO2 nanotubes (14.3 and 8.8 s), respectively. In contrast, in the case of acetone sensing the response and recovery times of Pd-functionalized TiO2 nanotubes (42.5 and 19.7 s) were almost the same as those of pristine TiO2 nanotubes (47.2 and 17.9 s). TiO2 nanotube arrays showed the strongest response to ethanol and Pd functionalization was the most effective in improving the response of TiO2 nanotubes to ethanol among six different types of gases: ethanol, acetone, CO, H2, NH3 and NO2. The origin of the superior sensing properties of Pd-functionalized TiO2 nanotubes toward ethanol to acetone is also discussed. PMID:25166499

  18. Removal of heavy metal ions from wastewaters using dendrimer-functionalized multi-walled carbon nanotubes.

    PubMed

    Iannazzo, Daniela; Pistone, Alessandro; Ziccarelli, Ida; Espro, Claudia; Galvagno, Signorino; Giofré, Salvatore V; Romeo, Roberto; Cicero, Nicola; Bua, Giuseppe D; Lanza, Giuseppe; Legnani, Laura; Chiacchio, Maria A

    2017-06-01

    Dendrimer-functionalized multi-walled carbon nanotubes (MWCNT) for heavy metal ion removal from wastewaters were developed. Triazole dendrimers (TD) were built directly onto the carbon nanotube surface by successive click chemistry reactions affording the zero- and first-generation dendrimer-functionalized MWCNT (MWCNT-TD1 and MWCNT-TD2). The Moedritzer-Irani reaction carried out on the amino groups present on the MWCNT-TD2 sample gave the corresponding α-aminophosphonate nanosystem MWCNT-TD2P. Both MWCNT-TD2 and MWCNT-TD2P nanosystems have been characterized by physical, chemical, and morphological analyses. Their chelating abilities towards the toxic metal ions Pb 2+ , Hg 2+ , and Ni 2+ and the harmless Ca 2+ ion have been experimentally evaluated in the two different sets of experiments and at the salt concentrations of 1 mg/mL or 1 μg/mL by inductively coupled plasma mass spectrometry (ICP-MS). The results of these studies pointed out the interesting chelating behavior for the phosphonated nanosystem towards the Hg 2+ ion. The complexation mode of the best chelating system MWCNT-TD2P with mercury was investigated through density functional theory (DFT) calculations, suggesting a chelation mechanism involving the two oxygen atoms of the phosphate group. The synthesized dendrimers, supported on the multi-walled carbon nanotubes, have shown the potential to be used for the selective toxic metal ion removal and recovery.

  19. Noncovalent functionalization of carbon nanotubes with porphyrins: meso-tetraphenylporphine and its transition metal complexes.

    PubMed

    Basiuk, Elena V; Basiuk, Vladimir A; Santiago, Patricia; Puente-Lee, Iván

    2007-01-01

    Noncovalent functionalization of carbon nanotubes with meso-tetraphenylporphine (H2TPP) and its metal(II) complexes NiTPP and CoTPP was studied by means of different experimental techniques and theoretical calculations. As follows from the experimental adsorption curves, free H2TPP ligand exhibits the strongest adsorption of three porphyrins tested, followed by CoTPP and NiTPP. At the highest porphyrin concentrations studied, the adsorption at multi-walled carbon nanotubes was about 2% (by weight) for H2TPP, 1% for CoTPP, and 0.5% for NiTPP. Transmission electron microscopy observations revealed carbon nanotubes with a variable degree of surface coverage with porphyrin molecules. According to scanning electron microscopy, the nanotubes glue together rather than debundle; apparently, a large porphyrin excess resulting in polymolecular adsorption is essential for exfoliation/debundling of the nanotube ropes. The nanotube/porphyrins hybrids were studied by infrared and Raman spectroscopy, as well as by scanning tunneling microscopy. Electronic structure calculations were performed at the B3LYP/LANL2MB theoretical level with the unsubstituted porphine (H2P) and its Co(II) complex, on one hand, and open-end armchair (5,5) (ANT) and zigzag (8,0) (ZNT) SWNT models, on the other hand. The interaction of H2P with ANT was found to be by 3.9 kcal mol(-1) stronger than that of CoP. At the same time, CoP+ZNT complex is more stable by 42.7 kcal mol(-1) as compared to H2P+ZNT According to these calculated results, the free porphyrins interact less selectively with zigzag and armchair (i.e., semiconducting and metallic) nanotubes, whereas the difference becomes very large for the metal porphyrins. HOMO-LUMO structure, electrostatic potential and spin density distribution for the paramagnetic cobalt(II) complexes were analyzed.

  20. Thermodynamics and vibrational study of hydrogenated carbon nanotubes: A DFT study

    NASA Astrophysics Data System (ADS)

    Khalil, Rana M. Arif; Hussain, Fayyaz; Rana, Anwar Manzoor; Imran, Muhammad

    2018-02-01

    Thermodynamic stability of the hydrogenated carbon nanotubes has been explored in the chemisorption limit. Statistical physics and density functional theory calculations have been used to predict hydrogen release temperatures at standard pressure in zigzag and armchair carbon nanotubes. It is found that hydrogen release temperatures decrease with increase in diameters of hydrogenated zigzag carbon nanotubes (CNTs) but opposite trend is noted in armchair CNTs at standard pressure of 1 bar. The smaller diameter hydrogenated zigzag CNTs have large values of hydrogen release temperature due to the stability of Csbnd H bonds. The vibrational density of states for hydrogenated carbon nanotubes have been calculated to confirm the Csbnd H stretching mode caused by sp3 hybridization.

  1. Functionalization of carbon nanotubes

    NASA Technical Reports Server (NTRS)

    Khare, Bishun N. (Inventor); Meyyappan, Meyya (Inventor)

    2007-01-01

    Method and system for functionalizing a collection of carbon nanotubes (CNTs). A selected precursor gas (e.g., H.sub.2 or F.sub.2 or C.sub.nH.sub.m) is irradiated to provide a cold plasma of selected target particles, such as atomic H or F, in a first chamber. The target particles are directed toward an array of CNTs located in a second chamber while suppressing transport of ultraviolet radiation to the second chamber. A CNT array is functionalized with the target particles, at or below room temperature, to a point of saturation, in an exposure time interval no longer than about 30 sec.

  2. A digital miniature x-ray tube with a high-density triode carbon nanotube field emitter

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jeong, Jin-Woo; Kang, Jun-Tae; Choi, Sungyoul

    2013-01-14

    We have fabricated a digital miniature x-ray tube (6 mm in diameter and 32 mm in length) with a high-density triode carbon nanotube (CNT) field emitter for special x-ray applications. The triode CNT emitter was densely formed within a diameter of below 4 mm with the focusing-functional gate. The brazing process enables us to obtain and maintain a desired vacuum level for the reliable electron emission from the CNT emitters after the vacuum packaging. The miniature x-ray tube exhibited a stable and reliable operation over 250 h in a pulse mode at an anode voltage of above 25 kV.

  3. Ultra High Energy Density Cathodes with Carbon Nanotubes

    DTIC Science & Technology

    2013-12-10

    a) Carbon nanotube paper coated with NCA cathode composite for testing as positive electrode in Li-ion battery (b) Comparison of NCA specific...received and purified CNT electrodes coated with NCA cathode composite. (b) Discharge capacities as a function of rate and cycle for NCA on Al and...thickness increases. The first approach was to cast SOA NCA cathode composites onto CNT current collectors using an adjustable blade coater. The

  4. Effects of functionalization on thermal properties of single-wall and multi-wall carbon nanotube-polymer nanocomposites.

    PubMed

    Gulotty, Richard; Castellino, Micaela; Jagdale, Pravin; Tagliaferro, Alberto; Balandin, Alexander A

    2013-06-25

    Carboxylic functionalization (-COOH groups) of carbon nanotubes is known to improve their dispersion properties and increase the electrical conductivity of carbon-nanotube-polymer nanocomposites. We have studied experimentally the effects of this type of functionalization on the thermal conductivity of the nanocomposites. It was found that while even small quantities of carbon nanotubes (~1 wt %) can increase the electrical conductivity, a larger loading fraction (~3 wt %) is required to enhance the thermal conductivity of nanocomposites. Functionalized multi-wall carbon nanotubes performed the best as filler material leading to a simultaneous improvement of the electrical and thermal properties of the composites. Functionalization of the single-wall carbon nanotubes reduced the thermal conductivity enhancement. The observed trends were explained by the fact that while surface functionalization increases the coupling between carbon nanotube and polymer matrix, it also leads to formation of defects, which impede the acoustic phonon transport in the single-wall carbon nanotubes. The obtained results are important for applications of carbon nanotubes and graphene flakes as fillers for improving thermal, electrical and mechanical properties of composites.

  5. DFT investigation on the adsorption behavior of dimethyl and trimethyl amine molecules on borophene nanotube

    NASA Astrophysics Data System (ADS)

    Bhuvaneswari, R.; Chandiramouli, R.

    2018-06-01

    The electronic properties of borophene nanotube (BNT) are witnessed and the adsorption properties of dimethyl amine (DMA) and trimethyl amine (TMA) molecules on borophene nanotube are explored through non-equilibrium Green's function (NEGF) and density functional theory (DFT) method. The device density of states spectrum interprets the change in peak maxima, thus indicating the electron transition between DMA, TMA molecules and BNT base material. I-V characteristics strengthen the adsorption property of DMA and TMA on BNT by pointing out the variation in the current. The present work assures that borophene nanotube (BNT) can be employed as DMA and TMA sensor.

  6. ACID FUNCTIONALIZED SINGLE-WALLED CARBON NANOTUBES ENHANCE CARDIAC ISCHEMIC/REPERFUSIOIN INJURY

    EPA Science Inventory

    Engineered carbon nanotubes are being intensively developed for wide applications. Because of their unique light properties, nanotubes can impose some potentially toxic effects, particularly if they have been modified to express functionally reactive chemical groups on their sur...

  7. ACID-FUNCTIONALIZED SINGLE-WALLED CARBON NANOTUBES ENHANCE CARDIAC ISCHEMIC/REPERFUSION INJURY

    EPA Science Inventory

    Engineered nanotubes are being intensively developed for biomedical applications such as gene and drug delivery. Because of their unique properties, nanotubes can impose some potentially toxic effects, particularly if they have been modified to express functionally reactive chem...

  8. Supercritical fluid attachment of palladium nanoparticles on aligned carbon nanotubes.

    PubMed

    Ye, Xiang-Rong; Lin, Yuehe; Wai, Chien M; Talbot, Jan B; Jin, Sungho

    2005-06-01

    Nanocomposite materials consisting of Pd nanoparticles deposited on aligned multi-walled carbon nanotubes have been fabricated through hydrogen reduction of palladium-beta-diketone precursor in supercritical carbon dioxide. The supercritical fluid processing allowed deposition of high-density Pd nanoparticles (approximately 5-10 nm) on both as-grown (unfunctionalized) and functionalized (using HNO3 oxidation) nanotubes. However, the wet processing for functionalization results in pre-agglomerated, bundle-shaped nanotubes, thus significantly reducing the effective surface area for Pd particle deposition, although the bundling provides more secure, lock-in-place positioning of nanotubes and Pd catalyst particles. The nanotube bundling is substantially mitigated by Pd nanoparticle deposition on the unfunctionalized and geometrically separated nanotubes, which provides much higher catalyst surface area. Such nanocomposite materials utilizing geometrically secured and aligned nanotubes can be useful for providing much enhanced catalytic activities to chemical and electrochemical reactions (e.g., fuel cell reactions), and eliminate the need for tedious catalyst recovery process after the reaction is completed.

  9. Computer simulation of electrical characteristics of singlewalled carbon nanotube (9,0) with Stone-Wales defect

    NASA Astrophysics Data System (ADS)

    Sergeyev, D.; Zhanturina, N.

    2018-05-01

    In the framework of the density functional theory, using the method of nonequilibrium Green's functions and in the local density approximation, the electrical characteristics of different configurations of a single-walled carbon nanotube with Stone-Wales defects are investigated. The calculation is implemented in the Atomistix ToolKit with Virtual NanoLab program. The current-voltage, dI/dV-characteristics and the density of states of the nanostructures under consideration were calculated. It is shown that the nature of the current flowing through defective carbon nanotubes depends on the extent of the Stone-Wales defects. It was found that a carbon nanotube with two consecutively connected Stone-Wales defects at a bias voltage of ± 2.6 V has a negative differential conductivity of -170 μS. The obtained results can be useful for calculations of new promising electronic devices of nanoelectronics based on a carbon nanotube.

  10. Exciton Localization and Optical Emission in Aryl-Functionalized Carbon Nanotubes

    DOE PAGES

    Gifford, Brendan Joel; Kilina, Svetlana; Htoon, Han; ...

    2017-10-26

    Recent spectroscopic studies have revealed the appearance of multiple low-energy peaks in the fluorescence of single-walled carbon nanotubes (SWCNTs) upon their covalent functionalization by aryl groups. The photophysical nature of these low energy optical bands is of significant interest in the quest to understand their appearance and to achieve their precise control via chemical modification of SWCNTs. This theoretical study explains the specific energy dependence of emission features introduced in chemically functionalized (6,5) SWCNTs with aryl bromides at different conformations and in various dielectric media. Calculations using density functional theory (DFT) and time dependent DFT (TD-DFT) show that the specificmore » isomer geometry—the relative position of functional groups on the carbon-ring of the nanotube—is critical for controlling the energies and intensities of optical transitions introduced by functionalization, while the dielectric environment and the chemical composition of functional groups play less significant roles. Furthermore, the predominant effects on optical properties as a result of functionalization conformation are rationalized by exciton localization on the surface of the SWCNT near the dopant sp3-defect but not onto the functional group itself.« less

  11. Strategies for specifically directing metal functionalization of protein nanotubes: constructing protein coated silver nanowires

    NASA Astrophysics Data System (ADS)

    Carreño-Fuentes, Liliana; Ascencio, Jorge A.; Medina, Ariosto; Aguila, Sergio; Palomares, Laura A.; Ramírez, Octavio T.

    2013-06-01

    Biological molecules that self-assemble in the nanoscale range are useful multifunctional materials. Rotavirus VP6 protein self-assembles into tubular structures in the absence of other rotavirus proteins. Here, we present strategies for selectively directing metal functionalization to the lumen of VP6 nanotubes. The specific in situ metal reduction in the inner surface of nanotube walls was achieved by the simple modification of a method previously reported to functionalize the nanotube outer surface. Silver nanorods and nanowires as long as 1.5 μm were formed inside the nanotubes by coalescence of nanoparticles. Such one-dimensional structures were longer than others previously obtained using bioscaffolds. The interactions between silver ions and the nanotube were simulated to understand the conditions that allowed nanowire formation. Molecular docking showed that a naturally occurring arrangement of aspartate residues enabled the stabilization of silver ions on the internal surface of the VP6 nanotubes. This is the first time that such a spatial arrangement has been proposed for the nucleation of silver nanoparticles, opening the possibility of using such an array to direct functionalization of other biomolecules. These results demonstrate the natural capabilities of VP6 nanotubes to function as a versatile biotemplate for nanomaterials.

  12. Lipid-based nanotubes as functional architectures with embedded fluorescence and recognition capabilities.

    PubMed

    John, George; Mason, Megan; Ajayan, Pulickel M; Dordick, Jonathan S

    2004-11-24

    A limited combinatorial strategy was used to synthesize a small library of soft lipid-based materials ranging from structurally unordered fibers to highly uniform nanotubes. The latter nanotubes are comprised of a bilayer structure with interdigitated alkyl chains associated through hydrophobic interactions. These tubes contain accessible 2,6-diaminopyridine linkers that can interact with thymidine and related nucleosides through multipoint hydrogen bonding, thereby quenching the intrinsic fluorescence of the aromatic linker. These results are the first example of a systematic strategy to design functional lipid nanotubes with precise structural and functional features.

  13. Metal-phthalocyanine functionalized carbon nanotubes as catalyst for the oxygen reduction reaction: A theoretical study

    NASA Astrophysics Data System (ADS)

    Orellana, Walter

    2012-07-01

    The covalent functionalization of metallic single-walled carbon nanotubes (CNTs) with transition metal phthalocyanines (MPc, with M = Mn, Fe and Co) are addressed by density functional calculations. The CNT-MPc catalytic activity toward the oxygen reduction reaction (ORR) is investigated through the O2 stretching frequency adsorbed on the phthalocyanine metal center. We find better reduction abilities when the CNT functionalization occurs through sp2-like bonds. Multiple stable-spin states for the M-O2 adduct are also found for M = Mn and Fe, suggesting higher ORR rates. The CNT-MPc complexes show metallic characteristics, suggesting favorable conditions to work as ORR cathode catalysts in fuel cells.

  14. Perspectives on the Growth of High Edge Density Carbon Nanostructures: Transitions from Vertically Oriented Graphene Nanosheets to Graphenated Carbon Nanotubes

    PubMed Central

    2015-01-01

    Insights into the growth of high edge density carbon nanostructures were achieved by a systematic parametric study of plasma-enhanced chemical vapor deposition (PECVD). Such structures are important for electrode performance in a variety of applications such as supercapacitors, neural stimulation, and electrocatalysis. A morphological trend was observed as a function of temperature whereby graphenated carbon nanotubes (g-CNTs) emerged as an intermediate structure between carbon nanotubes (CNTs) at lower temperatures and vertically oriented carbon nanosheets (CNS), composed of few-layered graphene, at higher temperatures. This is the first time that three distinct morphologies and dimensionalities of carbon nanostructures (i.e., 1D CNTs, 2D CNSs, and 3D g-CNTs) have been synthesized in the same reaction chamber by varying only a single parameter (temperature). A design of experiments (DOE) approach was utilized to understand the range of growth permitted in a microwave PECVD reactor, with a focus on identifying graphenated carbon nanotube growth within the process space. Factors studied in the experimental design included temperature, gas ratio, catalyst thickness, pretreatment time, and deposition time. This procedure facilitates predicting and modeling high edge density carbon nanostructure characteristics under a complete range of growth conditions that yields various morphologies of nanoscale carbon. Aside from the morphological trends influenced by temperature, a relationship between deposition temperature and specific capacitance emerged from the DOE study. Transmission electron microscopy was also used to understand the morphology and microstructure of the various high edge density structures. From these results, a new graphene foliate formation mechanism is proposed for synthesis of g-CNTs in a single deposition process. PMID:25089165

  15. Redox protein noncovalent functionalization of double-wall carbon nanotubes: electrochemical binder-less glucose biosensor.

    PubMed

    Pumera, Martin; Smíd, Bretislav

    2007-10-01

    Double wall carbon nanotubes are noncovalently functionalized with redox protein and such assembly is used for construction of electrochemical binder-less glucose biosensor. Redox protein glucose oxidase performs as biorecognition element and double wall carbon nanotubes act both as immobilization platform for redox enzyme and as signal transducer. The double carbon nanotubes are characterized by cyclic voltammetry and specific surface area measurements; the redox protein noncovalently functionalized double wall carbon nanotubes are characterized in detail by X-ray photoelectron spectroscopy, cyclic voltammetry, amperometry, and transmission electron microscopy.

  16. Functionalized Carbon Nanotubes in Modified Plant Oil Composites.

    NASA Astrophysics Data System (ADS)

    McAninch, Ian M.; Wool, Richard P.

    2007-03-01

    Carbon nanotubes (CNTs) with their impressive mechanical properties are ideal reinforcement material. Acrylated epoxidized soy oil (AESO) has been previously shown to have favorable interactions with carbon nanotubes; however a mixture of aggregates and dispersed tubes were found even at low CNT concentrations. In order to prevent re-aggregation, the CNTs were functionalized with a 10 carbon long aliphatic chain. These aliphatic chains are similar to the fatty acids that make up soy oil. Functionalization was verified using XPS and IR spectroscopy. These functionalized CNTs were dispersed by mechanical shear mixing into AESO both with and without styrene as a comonomer. No large aggregates were observed in the liquid, uncured, samples or in the final cured composites. Dispersion in the solid composites was verified using optical and electron microscopy. Better dispersion also resulted in improved mechanical properties.

  17. Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes.

    PubMed

    Evarestov, Robert A; Bandura, Andrei V; Porsev, Vitaly V; Kovalenko, Alexey V

    2017-11-15

    Hybrid density functional theory calculations are performed for the first time on the phonon dispersion and thermodynamic properties of WS 2 -based single-wall nanotubes. Symmetry analysis is presented for phonon modes in nanotubes using the standard (crystallographic) factorization for line groups. Symmetry and the number of infra-red and Raman active modes in achiral WS 2 nanotubes are given for armchair and zigzag chiralities. It is demonstrated that a number of infrared and Raman active modes is independent on the nanotube diameter. The zone-folding approach is applied to find out an impact of curvature on electron and phonon band structure of nanotubes rolled up from the monolayer. Phonon frequencies obtained both for layers and nanotubes are used to compute the thermal contributions to their thermodynamic functions. The temperature dependences of energy, entropy, and heat capacity of nanotubes are estimated with respect to those of the monolayer. The role of phonons in the stability estimation of nanotubes is discussed based on Helmholtz free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  18. Calculation of the octanol-water partition coefficient of armchair polyhex BN nanotubes

    NASA Astrophysics Data System (ADS)

    Mohammadinasab, E.; Pérez-Sánchez, H.; Goodarzi, M.

    2017-12-01

    A predictive model for determination partition coefficient (log P) of armchair polyhex BN nanotubes by using simple descriptors was built. The relationship between the octanol-water log P and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory electric moments and physico-chemical properties of those nanotubes are calculated.

  19. The effect of graphitic target density on carbon nanotube synthesis by pulsed laser ablation method

    NASA Astrophysics Data System (ADS)

    Kazeimzadeh, Fatemeh; Malekfar, Rasoul; Houshiar, Mahboubeh

    2018-01-01

    Carbon nanotube (CNT) was synthesized by pulsed laser ablation (PLA) of a graphitic target in vacuum chamber filled by argon gas. The effect of different condition of target preparation on the amount and quality of carbon nanotube generation was investigated. The graphite powder with 2 at% micrometer nickel (Ni) powder was mixed and packed in to a mold using a hydraulic press device at a pressure of 1000 kg/cm3. The obtained pellet which contained the mixture powder provided the carbon source for CNTs formation in PLA method. Two pellets with the pressure time of 15 and 200 min was prepared. It has been shown that the time which graphitic target is under pressure is an effective parameter that can increase the amount of produced CNTs. Field emission scanning electron microscopy (FESEM) images show that if the density of graphitic target is increased by raising up the pressure time, CNTs can grow even under the condition in which usually no nanotube can be formed. It can be due to the elimination of the distances between the graphite and catalyst grains that causes the catalysis performance improvement. The experiment was performed for nanometer cobalt ferrite (CoFe2O4) together with Ni catalyst particles too. The diameter of synthesized CNPs was larger in the case of pure nickel that is related to the size of catalysts. Moreover, it was also observed that the production rate of the nanotubes increased for high density targets. This shows that the results are independent of the type of catalyst.

  20. Chemically interconnected light-weight 3D-carbon nanotube solid network

    DOE PAGES

    Ozden, Sehmus; Tsafack, Thierry; Owuor, Peter S.; ...

    2017-03-31

    Owing to the weak physical interactions such as van der Waals and π-π interactions, which hold nanotubes together in carbon nanotube (CNT) bulk structures, the tubes can easily slide on each other. In creating covalent interconnection between individual carbon nanotube (CNT) structures we saw remarkable improvements in the properties of their three-dimensional (3D) bulk structures. The creation of such nanoengineered 3D solid structures with improved properties and low-density remains one of the fundamental challenges in real-world applications. We also report the scalable synthesis of low-density 3D macroscopic structure made of covalently interconnected nanotubes using free-radical polymerization method after functionalized CNTsmore » with allylamine monomers. The resulted interconnected highly porous solid structure exhibits higher mechanical properties, larger surface area and greater porosity than non-crosslinked nanotube structures. To gain further insights into the deformation mechanisms of nanotubes, fully atomistic reactive molecular dynamics simulations are used. Here we demonstrate one such utility in CO 2 uptake, whose interconnected solid structure performed better than non-interconnected structures.« less

  1. Hydrogen bond and halogen bond inside the carbon nanotube

    NASA Astrophysics Data System (ADS)

    Wang, Weizhou; Wang, Donglai; Zhang, Yu; Ji, Baoming; Tian, Anmin

    2011-02-01

    The hydrogen bond and halogen bond inside the open-ended single-walled carbon nanotubes have been investigated theoretically employing the newly developed density functional M06 with the suitable basis set and the natural bond orbital analysis. Comparing with the hydrogen or halogen bond in the gas phase, we find that the strength of the hydrogen or halogen bond inside the carbon nanotube will become weaker if there is a larger intramolecular electron-density transfer from the electron-rich region of the hydrogen or halogen atom donor to the antibonding orbital of the X-H or X-Hal bond involved in the formation of the hydrogen or halogen bond and will become stronger if there is a larger intermolecular electron-density transfer from the electron-rich region of the hydrogen or halogen atom acceptor to the antibonding orbital of the X-H or X-Hal bond. According to the analysis of the molecular electrostatic potential of the carbon nanotube, the driving force for the electron-density transfer is found to be the negative electric field formed in the carbon nanotube inner phase. Our results also show that the X-H bond involved in the formation of the hydrogen bond and the X-Hal bond involved in the formation of the halogen bond are all elongated when encapsulating the hydrogen bond and halogen bond within the carbon nanotube, so the carbon nanotube confinement may change the blue-shifting hydrogen bond and the blue-shifting halogen bond into the red-shifting hydrogen bond and the red-shifting halogen bond. The possibility to replace the all electron nanotube-confined calculation by the simple polarizable continuum model is also evaluated.

  2. Physical and Electronic Isolation of Carbon Nanotube Conductors

    NASA Technical Reports Server (NTRS)

    OKeeffe, James; Biegel, Bryan (Technical Monitor)

    2001-01-01

    Multi-walled nanotubes are proposed as a method to electrically and physically isolate nanoscale conductors from their surroundings. We use tight binding (TB) and density functional theory (DFT) to simulate the effects of an external electric field on multi-wall nanotubes. Two categories of multi-wall nanotube are investigated, those with metallic and semiconducting outer shells. In the metallic case, simulations show that the outer wall effectively screens the inner core from an applied electric field. This offers the ability to reduce crosstalk between nanotube conductors. A semiconducting outer shell is found not to perturb an electric field incident on the inner core, thereby providing physical isolation while allowing the tube to remain electrically coupled to its surroundings.

  3. First-principles calculations of CdS-based nanolayers and nanotubes

    NASA Astrophysics Data System (ADS)

    Bandura, A. V.; Kuruch, D. D.; Evarestov, R. A.

    2018-05-01

    The first-principles simulations using hybrid exchange-correlation density functional and localized atomic basis set were performed to investigate the properties of CdS nanolayers and nanotubes constructed from wurtzite and zinc blende phases. Different types of cylindrical and facetted nanotubes have been considered. The new classification of the facetted nanotubes is proposed. The stability of CdS nanotubes has been analyzed using formation and strain energies. Obtained results show that facetted tubes are favorable as compared to the most of cylindrical ones. Nevertheless, the cylindrical nanotubes generated from the layers with experimentally proved freestanding existence, also have a chance to be synthesized. Preliminary calculation of facetted nanotubes constructed from the zinc blende phase gives evidence for their possible using in the photocatalytic decomposition of water.

  4. Overview on the Surface Functionalization Mechanism and Determination of Surface Functional Groups of Plasma Treated Carbon Nanotubes.

    PubMed

    Saka, Cafer

    2018-01-02

    The use of carbon materials for many applications is due to the unique diversity of structures and properties ranging from chemical bonds between the carbon atoms of the materials to nanostructures, crystallite alignment, and microstructures. Carbon nanotubes and other nanoscale carbonaceous materials draw much attention due to their physical and chemical properties, such as high strength, high resistance to corrosion, electrical and thermal conductivity, stability and a qualified adsorbent. Carbon-based nanomaterials, which have a relatively large specific area and layered structure, can be used as an adsorbent for efficient removal of organic and inorganic contaminants. However, one of the biggest obstacles to the development of carbon-based nanomaterials adsorbents is insolubility and the lack of functional groups on the surface. There are several approaches to introduce functional groups on carbon nanotubes. One of these approaches, plasma applications, now has an important place in the creation of surface functional groups as a flexible, fast, and environmentally friendly method. This review focuses on recent information concerning the surface functionalization and modification of plasma treated carbon nanotube. This review considers the surface properties, advantages, and disadvantages of plasma-applied carbon nanotubes. It also examines the reaction mechanisms involved in the functional groups on the surface.

  5. Modeling of Interfacial Modification Effects on Thermal Conductivity of Carbon Nanotube Composites

    NASA Technical Reports Server (NTRS)

    Clancy, Thomas C.; Gates, Thomas S.

    2006-01-01

    The effect of functionalization of carbon nanotubes on the thermal conductivity of nanocomposites has been studied using a multi-scale modeling approach. These results predict that grafting linear hydrocarbon chains to the surface of a single wall carbon nanotube with covalent chemical bonds should result in a significant increase in the thermal conductivity of these nanocomposites. This is due to the decrease in the interfacial thermal (Kapitza) resistance between the single wall carbon nanotube and the surrounding polymer matrix upon chemical functionalization. The nanocomposites studied here consist of single wall carbon nanotubes in a bulk poly(ethylene vinyl acetate) matrix. The nanotubes are functionalized by end-grafting linear hydrocarbon chains of varying length to the surface of the nanotube. The effect which this functionalization has on the interfacial thermal resistance is studied by molecular dynamics simulation. Interfacial thermal resistance values are calculated for a range of chemical grafting densities and with several chain lengths. These results are subsequently used in an analytical model to predict the resulting effect on the bulk thermal conductivity of the nanocomposite.

  6. Rebar graphene from functionalized boron nitride nanotubes.

    PubMed

    Li, Yilun; Peng, Zhiwei; Larios, Eduardo; Wang, Gunuk; Lin, Jian; Yan, Zheng; Ruiz-Zepeda, Francisco; José-Yacamán, Miguel; Tour, James M

    2015-01-27

    The synthesis of rebar graphene on Cu substrates is described using functionalized boron nitride nanotubes (BNNTs) that were annealed or subjected to chemical vapor deposition (CVD) growth of graphene. Characterization shows that the BNNTs partially unzip and form a reinforcing bar (rebar) network within the graphene layer that enhances the mechanical strength through covalent bonds. The rebar graphene is transferrable to other substrates without polymer assistance. The optical transmittance and conductivity of the hybrid rebar graphene film was tested, and a field effect transistor was fabricated to explore its electrical properties. This method of synthesizing 2D hybrid graphene/BN structures should enable the hybridization of various 1D nanotube and 2D layered structures with enhanced mechanical properties.

  7. Electronic Structure and Properties of Deformed Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Yang, Liu; Arnold, Jim (Technical Monitor)

    2001-01-01

    A theoretical framework based on Huckel tight-binding model has been formulated to analyze the electronic structure of carbon nanotubes under uniform deformation. The model successfully quantifies the dispersion relation, density of states and bandgap change of nanotubes under uniform stretching, compression, torsion and bending. Our analysis shows that the shifting of the Fermi point away from the Brillouin zone vertices is the key reason for these changes. As a result of this shifting, the electronic structure of deformed carbon nanotubes varies dramatically depending on their chirality and deformation mode. Treating the Fermi point as a function of strain and tube chirality, the analytical solution preserves the concise form of undeformed carbon nanotubes. It predicts the shifting, merging and splitting of the Van Hove singularities in the density of states and the zigzag pattern of bandgap change under strains. Four orbital tight-binding simulations of carbon nanotubes under uniform stretching, compression, torsion and bending have been performed to verify the analytical solution. Extension to more complex systems are being performed to relate this analytical solution to the spectroscopic characterization, device performance and proposed quantum structures induced by the deformation. The limitations of this model will also be discussed.

  8. Preparation and Characterization of Space Durable Polymer Nanocomposite Films from Functionalized Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Delozier, D. M.; Connell, J. W.; Smith, J. G.; Watson, K. A.

    2003-01-01

    Low color, flexible, space durable polyimide films with inherent, robust electrical conductivity have been under investigation as part of a continuing materials development activity for future NASA space missions involving Gossamer structures. Electrical conductivity is needed in these films to dissipate electrostatic charge build-up that occurs due to the orbital environment. One method of imparting conductivity is through the use of single walled carbon nanotubes (SWNTs). However, the incompatibility and insolubility of the SWNTs severely hampers their dispersion in polymeric matrices. In an attempt to improve their dispersability, SWNTs were functionalized by the reaction with an alkyl hydrazone. After this functionalization, the SWNTs were soluble in select solvents and dispersed more readily in the polymer matrix. The functionalized SWNTs were characterized by Raman spectroscopy and thermogravimetric analysis (TGA). The functionalized nanotubes were dispersed in the bulk of the films using a solution technique. The functionalized nanotubes were also applied to the surface of polyimide films using a spray coating technique. The resultant polyimide nanocomposite films were evaluated for nanotube dispersion, electrical conductivity, mechanical, and optical properties and compared with previously prepared polyimide-SWNT samples to assess the effects of SWNT functionalization.

  9. A biosensor for hydrogen peroxide detection based on electronic properties of carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Majidi, Roya

    2013-01-01

    Density functional theory has been used to study the effect of hydrogen peroxide on the electronic properties of single walled carbon nanotubes. The metallic and semiconducting carbon nanotubes have been considered in the presence of different number of hydrogen peroxide. The results indicate that hydrogen peroxide has no significant effect on the metallic nanotube and these nanotubes remain to be metallic. In contrast, the electronic properties of the semiconducting nanotubes are so sensitive to hydrogen peroxide. The energy band gap of these nanotubes is decreased by increasing the number of hydrogen peroxide. The electronic sensivity of the carbon nanotubes to hydrogen peroxide opens new insights into developing biosensors based on the single walled carbon nanotubes.

  10. Self-Consistent Physical Properties of Carbon Nanotubes in Composite Materials

    NASA Technical Reports Server (NTRS)

    Pipes, R. B.; Frankland, S. J. V.; Hubert, P.; Saether, E.; Bushnell, Dennis M. (Technical Monitor)

    2002-01-01

    A set of relationships is developed for selected physical properties of single-walled carbon nanotubes (SWCN) and their hexagonal arrays as a function of nanotube size in terms of the chiral vector integer pair, (n,m). Properties include density, principal Young's modulus, and specific Young's modulus. Relationships between weight fraction and volume fraction of SWCN and their arrays are developed for polymeric mixtures.

  11. Local relative density modulates failure and strength in vertically aligned carbon nanotubes.

    PubMed

    Pathak, Siddhartha; Mohan, Nisha; Decolvenaere, Elizabeth; Needleman, Alan; Bedewy, Mostafa; Hart, A John; Greer, Julia R

    2013-10-22

    Micromechanical experiments, image analysis, and theoretical modeling revealed that local failure events and compressive stresses of vertically aligned carbon nanotubes (VACNTs) were uniquely linked to relative density gradients. Edge detection analysis of systematically obtained scanning electron micrographs was used to quantify a microstructural figure-of-merit related to relative local density along VACNT heights. Sequential bottom-to-top buckling and hardening in stress-strain response were observed in samples with smaller relative density at the bottom. When density gradient was insubstantial or reversed, bottom regions always buckled last, and a flat stress plateau was obtained. These findings were consistent with predictions of a 2D material model based on a viscoplastic solid with plastic non-normality and a hardening-softening-hardening plastic flow relation. The hardening slope in compression generated by the model was directly related to the stiffness gradient along the sample height, and hence to the local relative density. These results demonstrate that a microstructural figure-of-merit, the effective relative density, can be used to quantify and predict the mechanical response.

  12. Enzyme-mediated assimilation of DNA-functionalized single-walled carbon nanotubes.

    PubMed

    Arnett, Clint M; Marsh, Charles P; Welch, Charles R; Strano, Michael S; Han, Jae-Hee; Gray, Jeffry H; Carlson, Thomas A

    2010-01-19

    When pyrimidine-functionalized carbon nanotubes were incubated with single-stranded DNA ligase, formations of macroscopic aggregates were observed. Wet-cell transmission electron microscopy imaging revealed that the nanotubes were radially bound to form a 3D latticelike structure. These structures were not observed in control reactions lacking ligase or adenosine triphosphate. Raman spectroscopy analysis revealed no spectra indicative of carbon nanotubes in ligase-unamended controls; however, spectra were observed in radial breathing mode and in the G and G' bands in reactions containing ligase. Furthermore, the addition of deoxyribonuclease to the ligated reactions dispersed the aggregates, and a reduction in Raman spectral intensity was observed.

  13. Diffusion of multiwall carbon nanotubes (MWCNTs) through a high density polyethylene (HDPE) geomembrane

    PubMed Central

    Saheli, P. T.; Rowe, R. K.; Petersen, E. J.; O’Carroll, D. M.

    2017-01-01

    The new applications for carbon nanotubes (CNTs) in various fields and consequently their greater production volume have increased their potential release to the environment. Landfills are one of the major locations where carbon nanotubes are expected to be disposed and it is important to ensure that they can limit the release of CNTs. Diffusion of multiwall carbon nanotubes (MWCNTs) dispersed in an aqueous media through a high-density polyethylene (HDPE) geomembrane (as a part of the landfill barrier system) was examined. Based on the laboratory tests, the permeation coefficient was estimated to be less than 5.1×10−15 m2/s. The potential performance of a HDPE geomembrane and geosynthetic clay liner (GCL) as parts of a composite liner in containing MWCNTs was modelled for six different scenarios. The results suggest that the low value of permeation coefficient of an HDPE geomembrane makes it an effective diffusive barrier for MWCNTs and by keeping the geomembrane defects to minimum during the construction (e.g., number of holes and length of wrinkles) a composite liner commonly used in municipal solid waste landfills will effectively contain MWCNTs. PMID:28740357

  14. Diffusion of multiwall carbon nanotubes (MWCNTs) through a high density polyethylene (HDPE) geomembrane.

    PubMed

    Saheli, P T; Rowe, R K; Petersen, E J; O'Carroll, D M

    2017-05-01

    The new applications for carbon nanotubes (CNTs) in various fields and consequently their greater production volume have increased their potential release to the environment. Landfills are one of the major locations where carbon nanotubes are expected to be disposed and it is important to ensure that they can limit the release of CNTs. Diffusion of multiwall carbon nanotubes (MWCNTs) dispersed in an aqueous media through a high-density polyethylene (HDPE) geomembrane (as a part of the landfill barrier system) was examined. Based on the laboratory tests, the permeation coefficient was estimated to be less than 5.1×10 -15 m 2 /s. The potential performance of a HDPE geomembrane and geosynthetic clay liner (GCL) as parts of a composite liner in containing MWCNTs was modelled for six different scenarios. The results suggest that the low value of permeation coefficient of an HDPE geomembrane makes it an effective diffusive barrier for MWCNTs and by keeping the geomembrane defects to minimum during the construction (e.g., number of holes and length of wrinkles) a composite liner commonly used in municipal solid waste landfills will effectively contain MWCNTs.

  15. Effects of nitrogen- and oxygen-containing functional groups of activated carbon nanotubes on the electrochemical performance in supercapacitors

    NASA Astrophysics Data System (ADS)

    Liu, Haiyan; Song, Huaihe; Chen, Xiaohong; Zhang, Su; Zhou, Jisheng; Ma, Zhaokun

    2015-07-01

    A kind of nitrogen- and oxygen-containing activated carbon nanotubes (ACNTs) has been prepared by carbonization and activation of polyaniline nanotubes obtained by rapidly mixed reaction. The ACNTs show oxygen content of 15.7% and nitrogen content of 2.97% (atomic ratio). The ACNTs perform high capacitance and good rate capability (327 F g-1 at the current density of 10 A g-1) when used as the electrode materials for supercapacitors. Hydrogen reduction has been further used to investigate the effects of surface functional groups on the electrochemical performance. The changes for both structural component and electrochemical performance reveal that the quinone oxygen, pyridinic nitrogen, and pyrrolic nitrogen of carbon have the most obvious influence on the capacitive property because of their pseudocapacitive contributions.

  16. Rebar Graphene from Functionalized Boron Nitride Nanotubes

    PubMed Central

    2015-01-01

    The synthesis of rebar graphene on Cu substrates is described using functionalized boron nitride nanotubes (BNNTs) that were annealed or subjected to chemical vapor deposition (CVD) growth of graphene. Characterization shows that the BNNTs partially unzip and form a reinforcing bar (rebar) network within the graphene layer that enhances the mechanical strength through covalent bonds. The rebar graphene is transferrable to other substrates without polymer assistance. The optical transmittance and conductivity of the hybrid rebar graphene film was tested, and a field effect transistor was fabricated to explore its electrical properties. This method of synthesizing 2D hybrid graphene/BN structures should enable the hybridization of various 1D nanotube and 2D layered structures with enhanced mechanical properties. PMID:25486451

  17. Adsorption of emerging pollutants on functionalized multiwall carbon nanotubes.

    PubMed

    Patiño, Yolanda; Díaz, Eva; Ordóñez, Salvador; Gallegos-Suarez, Esteban; Guerrero-Ruiz, Antonio; Rodríguez-Ramos, Inmaculada

    2015-10-01

    Adsorption of three representative emerging pollutants - 1,8-dichlorooctane, nalidixic acid and 2-(4-methylphenoxy)ethanol- on different carbon nanotubes was studied in order to determine the influence of the morphological and chemical properties of the materials on their adsorption properties. As adsorbents, multiwall carbon nanotubes (MWCNTs) without functionalization and with oxygen or nitrogen surface groups, as well as carbon nanotubes doped with nitrogen were used. The adsorption was studied in aqueous phase using batch adsorption experiments, results being fitted to both Langmuir and Freundlich models. The adsorption capacity is strongly dependent on both the hydrophobicity of the adsorbates and the morphology of the adsorbents. Thermodynamic parameters were determined observing strong interactions between the aromatic rings of the emerging pollutant and the nitrogen modified adsorbents. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding

    DOE PAGES

    Zhang, Hong; Zapol, Peter; Dixon, David A.; ...

    2015-11-17

    The Shift-and-invert parallel spectral transformations (SIPs), a computational approach to solve sparse eigenvalue problems, is developed for massively parallel architectures with exceptional parallel scalability and robustness. The capabilities of SIPs are demonstrated by diagonalization of density-functional based tight-binding (DFTB) Hamiltonian and overlap matrices for single-wall metallic carbon nanotubes, diamond nanowires, and bulk diamond crystals. The largest (smallest) example studied is a 128,000 (2000) atom nanotube for which ~330,000 (~5600) eigenvalues and eigenfunctions are obtained in ~190 (~5) seconds when parallelized over 266,144 (16,384) Blue Gene/Q cores. Weak scaling and strong scaling of SIPs are analyzed and the performance of SIPsmore » is compared with other novel methods. Different matrix ordering methods are investigated to reduce the cost of the factorization step, which dominates the time-to-solution at the strong scaling limit. As a result, a parallel implementation of assembling the density matrix from the distributed eigenvectors is demonstrated.« less

  19. Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Hong; Zapol, Peter; Dixon, David A.

    The Shift-and-invert parallel spectral transformations (SIPs), a computational approach to solve sparse eigenvalue problems, is developed for massively parallel architectures with exceptional parallel scalability and robustness. The capabilities of SIPs are demonstrated by diagonalization of density-functional based tight-binding (DFTB) Hamiltonian and overlap matrices for single-wall metallic carbon nanotubes, diamond nanowires, and bulk diamond crystals. The largest (smallest) example studied is a 128,000 (2000) atom nanotube for which ~330,000 (~5600) eigenvalues and eigenfunctions are obtained in ~190 (~5) seconds when parallelized over 266,144 (16,384) Blue Gene/Q cores. Weak scaling and strong scaling of SIPs are analyzed and the performance of SIPsmore » is compared with other novel methods. Different matrix ordering methods are investigated to reduce the cost of the factorization step, which dominates the time-to-solution at the strong scaling limit. As a result, a parallel implementation of assembling the density matrix from the distributed eigenvectors is demonstrated.« less

  20. Carbon Nanotubes for Supercapacitor

    PubMed Central

    2010-01-01

    As an electrical energy storage device, supercapacitor finds attractive applications in consumer electronic products and alternative power source due to its higher energy density, fast discharge/charge time, low level of heating, safety, long-term operation stability, and no disposable parts. This work reviews the recent development of supercapacitor based on carbon nanotubes (CNTs) and their composites. The purpose is to give a comprehensive understanding of the advantages and disadvantages of carbon nanotubes-related supercapacitor materials and to find ways for the improvement in the performance of supercapacitor. We first discussed the effects of physical and chemical properties of pure carbon nanotubes, including size, purity, defect, shape, functionalization, and annealing, on the supercapacitance. The composites, including CNTs/oxide and CNTs/polymer, were further discussed to enhance the supercapacitance and keep the stability of the supercapacitor by optimally engineering the composition, particle size, and coverage. PMID:20672061

  1. Mechanical coupling limits the density and quality of self-organized carbon nanotube growth

    NASA Astrophysics Data System (ADS)

    Bedewy, Mostafa; Hart, A. John

    2013-03-01

    Aligned carbon nanotube (CNT) structures are promising for many applications; however, as-grown CNT "forests" synthesized by chemical vapor deposition (CVD) are typically low-density and mostly comprise tortuous defective CNTs. Here, we present evidence that the density and alignment of self-organized CNT growth is limited by mechanical coupling among CNTs in contact, in combination with their diameter-dependent growth rates. This study is enabled by comprehensive X-ray characterization of the spatially and temporally-varying internal morphology of CNT forests. Based on this data, we model the time evolution and diameter-dependent scaling of the ensuing mechanical forces on catalyst nanoparticles during CNT growth, which arise from the mismatch between the collective lengthening rate of the forest and the diameter-dependent growth rates of individual CNTs. In addition to enabling self-organization of CNTs into forests, time-varying forces between CNTs in contact dictate the hierarchical tortuous morphology of CNT forests, and may be sufficient to influence the structural quality of CNTs. These forces reach a maximum that is coincident with the maximum density observed in our growth process, and are proportional to CNT diameter. Therefore, we propose that improved manufacturing strategies for self-organized CNTs should consider both chemical and mechanical effects. This may be especially necessary to achieve high density CNT forests with low defect density, such as for improved thermal interfaces and high-permeability membranes.Aligned carbon nanotube (CNT) structures are promising for many applications; however, as-grown CNT "forests" synthesized by chemical vapor deposition (CVD) are typically low-density and mostly comprise tortuous defective CNTs. Here, we present evidence that the density and alignment of self-organized CNT growth is limited by mechanical coupling among CNTs in contact, in combination with their diameter-dependent growth rates. This study is

  2. Enhancement in photo-electrochemical efficiency by reducing recombination rate in branched TiO2 nanotube array on functionalizing with ZnO micro crystals

    NASA Astrophysics Data System (ADS)

    Boda, Muzaffar Ahmad; Ashraf Shah, Mohammad

    2018-06-01

    In this study, branched TiO2 nanotube array were fabricated through electrochemical anodization process at constant voltage using third generation electrolyte. On account of morphological advantage, these nanotubes shows significant enhancement in photo-electrochemical property than compact or conventional titania nanotube array. However, their photo-electrochemical efficiency intensifies on coating with ZnO micro-crystals. ZnO coated branched TiO2 nanotube array shows a photocurrent density of 27.8 mA cm‑2 which is 1.55 times the photocurrent density (17.2 mA cm‑2) shown by bare branched titania nanotubes. The significant enhancement in photocurrent density shown by the resulting ZnO/TiO2 hybrid structure is attributed to suppression in electron–hole recombination phenomenon by offering smooth pathway to photo generated excitons on account of staggered band edge positions in individual semiconductors.

  3. Biological Sensors Using DNA Functionalized Multiwalled Carbon Nanotubes

    DTIC Science & Technology

    2009-10-01

    BIOLOGICAL SENSORS USING DNA FUNCTIONALIZED MULTIWALLED CARBON NANOTUBES S. Ganguly, A. Leela Mohana Reddy and S. Ramaprabhu Alternative...Braun, E. Science 2003, 302, 1380. 9. Leela Mohana Reddy, A.; Shaijumon, M. M.; Ramaprabhu, S. Nanotechnology 2006, 17, 5299. 10. Kovtyukhova, N

  4. Fabrication of antibacterial PVA nanocomposite films containing dendritic polymer functionalized multi-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Sapalidis, Andreas; Sideratou, Zili; Panagiotaki, Katerina N.; Sakellis, Elias; Kouvelos, Evangelos P.; Papageorgiou, Sergios; Katsaros, Fotios

    2018-03-01

    A series of Poly(vinyl alcohol) (PVA) nanocomposite films containing quaternized hyperbranched polyethyleneimine (PEI) functionalized multi-walled carbon nanotubes (ox-CNTs@QPEI) are prepared by solvent casting technique. The modified carbon based material exhibits high aqueous solubility, due to the hydrophilic character of the functionalized hyperbranched dendritic polymer. The quaternized PEI successfully wraps around nanotube walls, as polycations provide electrostatic repulsion. Various contents of ox-CNTs@QPEI ranging from 0.05 to 1.0 % w/w were employed to prepare functionalized PVA nanocomposites. The developed films exhibit adequate optical transparency, improved mechanical properties and extremely high antibacterial behavior due to the excellent dispersion of the functionalized carbon nanotubes into the PVA matrix.

  5. Four- and eight-membered rings carbon nanotubes: A new class of carbon nanomaterials

    NASA Astrophysics Data System (ADS)

    Li, Fangfang; Lu, Junzhe; Zhu, Hengjiang; Lin, Xiang

    2018-06-01

    A new class of carbon nanomaterials composed of alternating four- and eight-membered rings is studied by density functional theory (DFT), including single-walled carbon nanotubes (SWCNTs) double-walled carbon nanotubes (DWCNTs) and triple-walled CNTs (TWCNTs). The analysis of geometrical structure shows that carbon atoms' hybridization in novel carbon tubular clusters (CTCs) and the corresponding carbon nanotubes (CNTs) are both sp2 hybridization; The thermal properties exhibit the high stability of these new CTCs. The results of energy band and density of state (DOS) indicate that the electronic properties of CNTs are independent of their diameter, number of walls and chirality, exhibit obvious metal properties.

  6. Functionalized carbon nanotubes: biomedical applications

    PubMed Central

    Vardharajula, Sandhya; Ali, Sk Z; Tiwari, Pooja M; Eroğlu, Erdal; Vig, Komal; Dennis, Vida A; Singh, Shree R

    2012-01-01

    Carbon nanotubes (CNTs) are emerging as novel nanomaterials for various biomedical applications. CNTs can be used to deliver a variety of therapeutic agents, including biomolecules, to the target disease sites. In addition, their unparalleled optical and electrical properties make them excellent candidates for bioimaging and other biomedical applications. However, the high cytotoxicity of CNTs limits their use in humans and many biological systems. The biocompatibility and low cytotoxicity of CNTs are attributed to size, dose, duration, testing systems, and surface functionalization. The functionalization of CNTs improves their solubility and biocompatibility and alters their cellular interaction pathways, resulting in much-reduced cytotoxic effects. Functionalized CNTs are promising novel materials for a variety of biomedical applications. These potential applications are particularly enhanced by their ability to penetrate biological membranes with relatively low cytotoxicity. This review is directed towards the overview of CNTs and their functionalization for biomedical applications with minimal cytotoxicity. PMID:23091380

  7. Functionalized carbon nanotubes: biomedical applications.

    PubMed

    Vardharajula, Sandhya; Ali, Sk Z; Tiwari, Pooja M; Eroğlu, Erdal; Vig, Komal; Dennis, Vida A; Singh, Shree R

    2012-01-01

    Carbon nanotubes (CNTs) are emerging as novel nanomaterials for various biomedical applications. CNTs can be used to deliver a variety of therapeutic agents, including biomolecules, to the target disease sites. In addition, their unparalleled optical and electrical properties make them excellent candidates for bioimaging and other biomedical applications. However, the high cytotoxicity of CNTs limits their use in humans and many biological systems. The biocompatibility and low cytotoxicity of CNTs are attributed to size, dose, duration, testing systems, and surface functionalization. The functionalization of CNTs improves their solubility and biocompatibility and alters their cellular interaction pathways, resulting in much-reduced cytotoxic effects. Functionalized CNTs are promising novel materials for a variety of biomedical applications. These potential applications are particularly enhanced by their ability to penetrate biological membranes with relatively low cytotoxicity. This review is directed towards the overview of CNTs and their functionalization for biomedical applications with minimal cytotoxicity.

  8. Structural resolution of inorganic nanotubes with complex stoichiometry.

    PubMed

    Monet, Geoffrey; Amara, Mohamed S; Rouzière, Stéphan; Paineau, Erwan; Chai, Ziwei; Elliott, Joshua D; Poli, Emiliano; Liu, Li-Min; Teobaldi, Gilberto; Launois, Pascale

    2018-05-23

    Determination of the atomic structure of inorganic single-walled nanotubes with complex stoichiometry remains elusive due to the too many atomic coordinates to be fitted with respect to X-ray diffractograms inherently exhibiting rather broad features. Here we introduce a methodology to reduce the number of fitted variables and enable resolution of the atomic structure for inorganic nanotubes with complex stoichiometry. We apply it to recently synthesized methylated aluminosilicate and aluminogermanate imogolite nanotubes of nominal composition (OH) 3 Al 2 O 3 Si(Ge)CH 3 . Fitting of X-ray scattering diagrams, supported by Density Functional Theory simulations, reveals an unexpected rolling mode for these systems. The transferability of the approach opens up for improved understanding of structure-property relationships of inorganic nanotubes to the benefit of fundamental and applicative research in these systems.

  9. Multiscale Modeling of Carbon Nanotube-Epoxy Nanocomposites

    NASA Astrophysics Data System (ADS)

    Fasanella, Nicholas A.

    Epoxy-composites are widely used in the aerospace industry. In order to improve upon stiffness and thermal conductivity; carbon nanotube additives to epoxies are being explored. This dissertation presents multiscale modeling techniques to study the engineering properties of single walled carbon nanotube (SWNT)-epoxy nanocomposites, consisting of pristine and covalently functionalized systems. Using Molecular Dynamics (MD), thermomechanical properties were calculated for a representative polymer unit cell. Finite Element (FE) and orientation distribution function (ODF) based methods were used in a multiscale framework to obtain macroscale properties. An epoxy network was built using the dendrimer growth approach. The epoxy model was verified by matching the experimental glass transition temperature, density, and dilatation. MD, via the constant valence force field (CVFF), was used to explore the mechanical and dilatometric effects of adding pristine and functionalized SWNTs to epoxy. Full stiffness matrices and linear coefficient of thermal expansion vectors were obtained. The Green-Kubo method was used to investigate the thermal conductivity as a function of temperature for the various nanocomposites. Inefficient phonon transport at the ends of nanotubes is an important factor in the thermal conductivity of the nanocomposites, and for this reason discontinuous nanotubes were modeled in addition to long nanotubes. To obtain continuum-scale elastic properties from the MD data, multiscale modeling was considered to give better control over the volume fraction of nanotubes, and investigate the effects of nanotube alignment. Two methods were considered; an FE based method, and an ODF based method. The FE method probabilistically assigned elastic properties of elements from the MD lattice results based on the desired volume fraction and alignment of the nanotubes. For the ODF method, a distribution function was generated based on the desired amount of nanotube alignment

  10. Single walled carbon nanotubes functionally adsorbed to biopolymers for use as chemical sensors

    DOEpatents

    Johnson, Jr., Alan T.; Gelperin, Alan [Princeton, NJ; Staii, Cristian [Madison, WI

    2011-07-12

    Chemical field effect sensors comprising nanotube field effect devices having biopolymers such as single stranded DNA functionally adsorbed to the nanotubes are provided. Also included are arrays comprising the sensors and methods of using the devices to detect volatile compounds.

  11. Electrostatics-mediated α-chymotrypsin inhibition by functionalized single-walled carbon nanotubes.

    PubMed

    Zhao, Daohui; Zhou, Jian

    2017-01-04

    The α-chymotrypsin (α-ChT) enzyme is extensively used for studying nanomaterial-induced enzymatic activity inhibition. A recent experimental study reported that carboxylized carbon nanotubes (CNTs) played an important role in regulating the α-ChT activity. In this study, parallel tempering Monte Carlo and molecular dynamics simulations were combined to elucidate the interactions between α-ChT and CNTs in relation to the CNT functional group density. The simulation results indicate that the adsorption and the driving force of α-ChT on different CNTs are contingent on the carboxyl density. Meanwhile, minor secondary structural changes are observed in adsorption processes. It is revealed that α-ChT interacts with pristine CNTs through hydrophobic forces and exhibits a non-competitive characteristic with the active site facing towards the solution; while it binds to carboxylized CNTs with the active pocket through a dominant electrostatic association, which causes enzymatic activity inhibition in a competitive-like mode. These findings are in line with experimental results, and well interpret the activity inhibition of α-ChT at the molecular level. Moreover, this study would shed light on the detailed mechanism of specific recognition and regulation of α-ChT by other functionalized nanomaterials.

  12. Single walled carbon nanotubes with functionally adsorbed biopolymers for use as chemical sensors

    DOEpatents

    Johnson, Jr., Alan T

    2013-12-17

    Chemical field effect sensors comprising nanotube field effect devices having biopolymers such as single stranded DNA or RNA functionally adsorbed to the nanotubes are provided. Also included are arrays comprising the sensors and methods of using the devices to detect volatile compounds.

  13. Microinjection moulding of polymeric composites with functionalized carbon nanotubes =

    NASA Astrophysics Data System (ADS)

    Ferreira, Tania Sofia Araujo Figueiras

    Microinjection moulding of polymeric composites with functionalized carbon nanotubes The unique electronic, mechanical, and structural properties of carbon nanotubes (CNT) make them suitable for applications in the fields of electronics, sensors, medical devices, aerospace and automotive industries. The preparation of CNT/polymer nanocomposites presents particular interest among the various possible applications. However, the long entangled nanotubes form agglomerates that poses serious obstacles to further development of nanocomposites with the target properties. One of the approaches to overcome the CNT chemical inertness, enhance the compatibility with the matrix and improve homogeneous dispersion through the matrix is through its covalent functionalization. This is expected to improve the CNT interface with the polymer matrix, thus improving the mechanical properties of the nanocomposites at very low content. One of the purposes of this thesis was to implement the covalent modification of the CNT surface using a simple functionalization method, to increase the CNT surface reactivity and possibly help their dispersion into the polyamide matrix without inducing structural damage on the CNT. The functionalization of CNT was carried out through the 1,3-dipolar cycloaddition reaction of azomethine ylides using a solvent-free reaction route. CNT were successful functionalized with pyrrolidine groups through a simple and fast procedure that was scaled up, and may be compatible with current industrial processes. Another objective was to disperse the CNT in polyamide 6 (PA6) using melt mixing, and to produce PA6/CNT nanocomposites by microinjection molding (plM). Finally, the morphological and physical properties of the mouldings produced were evaluated. The plM process is becoming of greater importance for the manufacturing of polymeric micro- components considering its low cost and short cycle times, useful for mass production. The as-received and functionalized CNT

  14. Local gate control in carbon nanotube quantum devices

    NASA Astrophysics Data System (ADS)

    Biercuk, Michael Jordan

    This thesis presents transport measurements of carbon nanotube electronic devices operated in the quantum regime. Nanotubes are contacted by source and drain electrodes, and multiple lithographically-patterned electrostatic gates are aligned to each device. Transport measurements of device conductance or current as a function of local gate voltages reveal that local gates couple primarily to the proximal section of the nanotube, hence providing spatially localized control over carrier density along the nanotube length. Further, using several different techniques we are able to produce local depletion regions along the length of a tube. This phenomenon is explored in detail for different contact metals to the nanotube. We utilize local gating techniques to study multiple quantum dots in carbon nanotubes produced both by naturally occurring defects, and by the controlled application of voltages to depletion gates. We study double quantum dots in detail, where transport measurements reveal honeycomb charge stability diagrams. We extract values of energy-level spacings, capacitances, and interaction energies for this system, and demonstrate independent control over all relevant tunneling rates. We report rf-reflectometry measurements of gate-defined carbon nanotube quantum dots with integrated charge sensors. Aluminum rf-SETs are electrostatically coupled to carbon nanotube devices and detect single electron charging phenomena in the Coulomb blockade regime. Simultaneous correlated measurements of single electron charging are made using reflected rf power from the nanotube itself and from the rf-SET on microsecond time scales. We map charge stability diagrams for the nanotube quantum dot via charge sensing, observing Coulomb charging diamonds beyond the first order. Conductance measurements of carbon nanotubes containing gated local depletion regions exhibit plateaus as a function of gate voltage, spaced by approximately 1e2/h, the quantum of conductance for a single

  15. Influence of packing density and surface roughness of vertically-aligned carbon nanotubes on adhesive properties of gecko-inspired mimetics.

    PubMed

    Chen, Bingan; Zhong, Guofang; Oppenheimer, Pola Goldberg; Zhang, Can; Tornatzky, Hans; Esconjauregui, Santiago; Hofmann, Stephan; Robertson, John

    2015-02-18

    We have systematically studied the macroscopic adhesive properties of vertically aligned nanotube arrays with various packing density and roughness. Using a tensile setup in shear and normal adhesion, we find that there exists a maximum packing density for nanotube arrays to have adhesive properties. Too highly packed tubes do not offer intertube space for tube bending and side-wall contact to surfaces, thus exhibiting no adhesive properties. Likewise, we also show that the surface roughness of the arrays strongly influences the adhesion properties and the reusability of the tubes. Increasing the surface roughness of the array strengthens the adhesion in the normal direction, but weakens it in the shear direction. Altogether, these results allow progress toward mimicking the gecko's vertical mobility.

  16. Structure and dynamics of water inside hydrophobic and hydrophilic nanotubes

    NASA Astrophysics Data System (ADS)

    Köhler, Mateus Henrique; Bordin, José Rafael; da Silva, Leandro B.; Barbosa, Marcia C.

    2018-01-01

    We have used Molecular Dynamics simulations to investigate the structure and dynamics of TIP4P/2005 water confined inside nanotubes. The nanotubes have distinct sizes and were built with hydrophilic or hydrophobic sites, and we compare the water behavior inside each nanotube. Our results shows that the structure and dynamics are strongly influenced by polarity inside narrow nanotubes, where water layers were observed, and the influence is negligible for wider nanotubes, where the water has a bulk-like density profile. As well, we show that water at low density can have a smaller diffusion inside nanotubes than water at higher densities. This result is a consequence of water diffusion anomaly.

  17. Melt dispersion and electrospinning of non-functionalized multiwalled carbon nanotubes in thermoplastic polyurethane.

    PubMed

    Hunley, Matthew T; Pötschke, Petra; Long, Timothy E

    2009-12-16

    Nanoscale fibers with embedded, aligned, and percolated non-functionalized multiwalled carbon nanotubes (MWCNTs) were fabricated through electrospinning dispersions based on melt-compounded thermoplastic polyurethane/MWCNT nanocomposite, with up to 10 wt.-% MWCNTs. Transmission electron microscopy indicated that the nanotubes were highly oriented and percolated throughout the fibers, even at high MWCNT concentrations. The coupling of efficient melt compounding with electrospinning eliminated the need for intensive surface functionalization or sonication of the MWCNTs, and the high aspect ratio as well as the electrical and mechanical properties of the nanotubes were retained. This method provides a more efficient technique to generate one-dimensional nanofibers with aligned MWCNTs. Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Carbon nanotube macroelectronics

    NASA Astrophysics Data System (ADS)

    Zhang, Jialu

    In this dissertation, I discuss the application of carbon nanotubes in macroelectronis. Due to the extraordinary electrical properties such as high intrinsic carrier mobility and current-carrying capacity, single wall carbon nanotubes are very desirable for thin-film transistor (TFT) applications such as flat panel display, transparent electronics, as well as flexible and stretchable electronics. Compared with other popular channel material for TFTs, namely amorphous silicon, polycrystalline silicon and organic materials, nanotube thin-films have the advantages of low-temperature processing compatibility, transparency, and flexibility, as well as high device performance. In order to demonstrate scalable, practical carbon nanotube macroelectroncis, I have developed a platform to fabricate high-density, uniform separated nanotube based thin-film transistors. In addition, many other essential analysis as well as technology components, such as nanotube film density control, purity and diameter dependent semiconducting nanotube electrical performance study, air-stable n-type transistor fabrication, and CMOS integration platform have also been demonstrated. On the basis of the above achievement, I have further demonstrated various kinds of applications including AMOLED display electronics, PMOS and CMOS logic circuits, flexible and transparent electronics. The dissertation is structured as follows. First, chapter 1 gives a brief introduction to the electronic properties of carbon nanotubes, which serves as the background knowledge for the following chapters. In chapter 2, I will present our approach of fabricating wafer-scale uniform semiconducting carbon nanotube thin-film transistors and demonstrate their application in display electronics and logic circuits. Following that, more detailed information about carbon nanotube thin-film transistor based active matrix organic light-emitting diode (AMOLED) displays is discussed in chapter 3. And in chapter 4, a technology to

  19. Low temperature growth of ultra-high mass density carbon nanotube forests on conductive supports

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sugime, Hisashi; Esconjauregui, Santiago; Yang, Junwei

    2013-08-12

    We grow ultra-high mass density carbon nanotube forests at 450 °C on Ti-coated Cu supports using Co-Mo co-catalyst. X-ray photoelectron spectroscopy shows Mo strongly interacts with Ti and Co, suppressing both aggregation and lifting off of Co particles and, thus, promoting the root growth mechanism. The forests average a height of 0.38 μm and a mass density of 1.6 g cm{sup −3}. This mass density is the highest reported so far, even at higher temperatures or on insulators. The forests and Cu supports show ohmic conductivity (lowest resistance ∼22 kΩ), suggesting Co-Mo is useful for applications requiring forest growth onmore » conductors.« less

  20. First-principles investigation on switching properties of spiropyran and merocyanine grafted graphyne nanotube device

    NASA Astrophysics Data System (ADS)

    Bhuvaneswari, R.; Nagarajan, V.; Chandiramouli, R.

    2018-01-01

    The density functional theory (DFT) method with non-equilibrium Green's function (NEGF) method is used to study the electronic properties of the graphyne nanotube device. The graphyne nanotube is used as a base material to graft photochromic spiropyran and merocyanine molecules. The current voltage characteristics clearly give the insights on the switching properties of spiropyran and merocyanine grafted graphyne device. The findings show that spiropyran grafted graphyne device as ON state and merocyanine grafted graphyne device as an OFF state device. Moreover, upon shining light of proper wavelength, the spiropyran/merocyanine grafted graphyne nanotube device can be used as a switch.

  1. Experimental observation of an extremely dark material made by a low-density nanotube array.

    PubMed

    Yang, Zu-Po; Ci, Lijie; Bur, James A; Lin, Shawn-Yu; Ajayan, Pulickel M

    2008-02-01

    An ideal black material absorbs light perfectly at all angles and over all wavelengths. Here, we show that low-density vertically aligned carbon nanotube arrays can be engineered to have an extremely low index of refraction, as predicted recently by theory [Garcia-Vidal, F. J.; Pitarke, J. M.; Pendry, J. B. Phys. Rev. Lett. 1997, 78, 4289-4292] and, combined with the nanoscale surface roughness of the arrays, can produce a near-perfect optical absorption material. An ultralow diffused reflectance of 1 x 10(-7) measured from such arrays is an order-of-magnitude lower compared to commercial low-reflectance standard carbon. The corresponding integrated total reflectance of 0.045% from the nanotube arrays is three times lower than the lowest-ever reported values of optical reflectance from any material, making it the darkest man-made material ever.

  2. Nano-solenoid: helicoid carbon-boron nitride hetero-nanotube

    NASA Astrophysics Data System (ADS)

    Zhang, Zi-Yue; Miao, Chunyang; Guo, Wanlin

    2013-11-01

    As a fundamental element of a nanoscale passive circuit, a nano-inductor is proposed based on a hetero-nanotube consisting of a spiral carbon strip and a spiral boron nitride strip. It is shown by density functional theory associated with nonequilibrium Green function calculations that the nanotube exhibits attractive transport properties tunable by tube chirality, diameter, component proportion and connection manner between the two strips, with excellent `OFF' state performance and high current on the order of 10-100 μA. All the hetero-nanotubes show negative differential resistance. The transmission peaks of current are absolutely derived from the helicoid carbon strips or C-BN boundaries, giving rise to a spiral current analogous with an energized nano-solenoid. According to Ampere's Law, the energized nano-solenoid can generate a uniform and tremendous magnetic field of more than 1 tesla, closing to that generated by the main magnet of medical nuclear magnetic resonance. Moreover, the magnitude of magnetic field can be easily modulated by bias voltage, providing great promise for a nano-inductor to realize electromagnetic conversion at the nanoscale.As a fundamental element of a nanoscale passive circuit, a nano-inductor is proposed based on a hetero-nanotube consisting of a spiral carbon strip and a spiral boron nitride strip. It is shown by density functional theory associated with nonequilibrium Green function calculations that the nanotube exhibits attractive transport properties tunable by tube chirality, diameter, component proportion and connection manner between the two strips, with excellent `OFF' state performance and high current on the order of 10-100 μA. All the hetero-nanotubes show negative differential resistance. The transmission peaks of current are absolutely derived from the helicoid carbon strips or C-BN boundaries, giving rise to a spiral current analogous with an energized nano-solenoid. According to Ampere's Law, the energized nano

  3. Investigation of the adsorption of polymer chains on amine-functionalized double-walled carbon nanotubes.

    PubMed

    Ansari, R; Ajori, S; Rouhi, S

    2015-12-01

    Molecular dynamics (MD) simulations were used to study the adsorption of different polymer chains on functionalized double-walled carbon nanotubes (DWCNTs). The nanotubes were functionalized with two different amines: NH2 (a small amine) and CH2-NH2 (a large amine). Considering three different polymer chains, all with the same number of atoms, the effect of polymer type on the polymer-nanotube interaction was studied. In general, it was found that covalent functionalization considerably improved the polymer-DWCNT interaction. By comparing the results obtained with different polymer chains, it was observed that, unlike polyethylene and polyketone, poly(styrene sulfonate) only weakly interacts with the functionalized DWCNTs. Accordingly, the smallest radius of gyration was obtained with adsorbed poly(styrene sulfonate). It was also observed that the DWCNTs functionalized with the large amine presented more stable interactions with polyketone and poly(styrene sulfonate) than with polyethylene, whereas the DWCNTs functionalized with the small amine showed better interfacial noncovalent bonding with polyethylene.

  4. Functionalization of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Khare, Bishun N. (Inventor); Meyyappan, Meyya (Inventor)

    2009-01-01

    Method and system for functionalizing a collection of carbon nanotubes (CNTs). A selected precursor gas (e.g., H2 or F2 or CnHm) is irradiated to provide a cold plasma of selected target species particles, such as atomic H or F, in a first chamber. The target species particles are d irected toward an array of CNTs located in a second chamber while suppressing transport of ultraviolet radiation to the second chamber. A CNT array is functionalized with the target species particles, at or below room temperature, to a point of saturation, in an exposure time interval no longer than about 30 sec. *Discrimination against non-target species is provided by (i) use of a target species having a lifetime that is much greater than a lifetime of a non-target species and/or (2) use of an applied magnetic field to discriminate between charged particle trajectories for target species and for non-target species.

  5. Ultra-high density aligned Carbon-nanotube with controled nano-morphology for supercapacitors

    NASA Astrophysics Data System (ADS)

    Ghaffari, Mehdi; Zhao, Ran; Liu, Yang; Zhou, Yue; Cheng, Jiping; Guzman de Villoria, Roberto; Wardle, B. L.; Zhang, Q. M.

    2012-02-01

    Recent advances in fabricating controlled-morphology vertically aligned carbon nanotubes (VA-CNTs) with ultrahigh volume fractioncreate unique opportunities for developing unconventional supercapacitors with ultra-high energy density, power density, and long charge/discharge cycle life.Continuous paths through inter-VA-CNT channels allow fast ion transport, and high electrical conduction of the aligned CNTs in the composite electrodes lead to fast discharge speed. We investigate the charge-discharge characteristics of VA-CNTs with >20 vol% of CNT and ionic liquids as electrolytes. By employing both the electric and electromechanical spectroscopes, as well as nanostructured materials characterization, the ion transport and storage behaviors in porous electrodes are studied. The results suggest pathways for optimizing the electrode morphology in supercapacitorsusing ultra-high volume fraction VA-CNTs to further enhance performance.

  6. Gas-phase noncovalent functionalization of carbon nanotubes with a Ni(II) tetraaza[14]annulene complex

    NASA Astrophysics Data System (ADS)

    Basiuk, Vladimir A.; Henao-Holguín, Laura Verónica; Álvarez-Zauco, Edgar; Bassiouk, María; Basiuk, Elena V.

    2013-04-01

    The noncovalent functionalization of carbon nanotubes (CNTs) with aromatic polyazamacrocyclic compounds, based on π-π-interactions, keeps the intrinsic electronic structure of CNTs totally intact and allows for combining unique properties of the two interacting components. In addition to porphyrins and phthalocyanines, there are other, simpler compounds exhibiting similar properties, potentially useful for photovoltaic, catalytic and electrochemical applications: for example, tetraaza[14]annulenes. Many of them are highly thermally stable, which makes it possible to employ physical vapor deposition for the preparation of macrocycle-nanotube hybrids. One of such compounds is Ni(II) complex of 5,7,12,14-tetramethyldibenzo-1,4,8,11-tetraazacyclotetradeca-3,5,7,10,12,14-hexaene (also called Ni(II)-tetramethyldibenzotetraaza[14]annulene, or NiTMTAA for simplicity). In the present work, we attempted the noncovalent functionalization of both single-walled and multi-walled CNTs with NiTMTAA in the gas phase at two selected temperatures of 220 and 270 °C, which does not require the use of organic solvents and therefore can be considered as ecologically friendly. The nanohybrids obtained were characterized by means of scanning and transmission electron microscopy, energy dispersive X-ray, Fourier-transform infrared and Raman spectroscopy, as well as thermogravimetric analysis. An additional insight into the structure of adsorption complexes of NiTMTAA on CNTs was provided from density functional theory and molecular mechanics calculations.

  7. Photosensitive function of encapsulated dye in carbon nanotubes.

    PubMed

    Yanagi, Kazuhiro; Iakoubovskii, Konstantin; Matsui, Hiroyuki; Matsuzaki, Hiroyuki; Okamoto, Hiroshi; Miyata, Yasumitsu; Maniwa, Yutaka; Kazaoui, Said; Minami, Nobutsugu; Kataura, Hiromichi

    2007-04-25

    Single-wall carbon nanotubes (SWCNTs) exhibit resonant absorption localized in specific spectral regions. To expand the light spectrum that can be utilized by SWCNTs, we have encapsulated squarylium dye into SWCNTs and clarified its microscopic structure and photosensitizing function. X-ray diffraction and polarization-resolved optical absorption measurements revealed that the encapsulated dye molecules are located at an off center position inside the tubes and aligned to the nanotube axis. Efficient energy transfer from the encapsulated dye to SWCNTs was clearly observed in the photoluminescence spectra. Enhancement of transient absorption saturation in the S1 state of the semiconducting SWCNTs was detected after the photoexcitation of the encapsulated dye, which indicates that ultrafast (<190 fs) energy transfer occurred from the dye to the SWCNTs.

  8. Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory

    NASA Astrophysics Data System (ADS)

    Ambrusi, Ruben E.; Luna, C. Romina; Sandoval, Mario G.; Bechthold, Pablo; Pronsato, M. Estela; Juan, Alfredo

    2017-12-01

    The Spin-polarized density functional theory is used to study the effect of a single vacancy in a (8,0) single-walled carbon nanotube (SWCNT) on the Rh clustering process. The vacancy is considered oxygenated and non-oxygenated and, in each case, different Rhn cluster sizes (n = 1-4) are taken into account. For the analysis of these systems some physical and chemical properties are calculated, such as binding energy (Eb), work function (WF), magnetic moment, charge transfer, bond length, band gap (Eg), and density of state (DOS). From this analysis it can be concluded that: a single Rh atom and Rh2 dimer are adsorbed on vacancy without oxygen, whereas Rh3 and Rh4 clusters prefer to be adsorbed on oxygenated vacancy. In all cases, Rh adsorption induces a magnetic moment. When the Rh atom and Rh2 dimer are bonded to the defective SWCNT, it has been found that they show a semiconductor behavior that could be interesting to use in the spintronic area. In the case of Rh3 and Rh4 clusters our results show a metallic behavior suggesting that these systems are good candidates for nanotube contact.

  9. Probing Photosensitization by Functionalized Carbon Nanotubes

    EPA Science Inventory

    Carbon nanotubes (CNTs) photosensitize the production of reactive oxygen species that can damage organisms by biomembrane oxidation or mediate CNTs' environmental transformations. The photosensitized nature of derivatized carbon nanotubes from various synthetic methods, and thus ...

  10. Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes.

    PubMed

    Zurek, Eva; Pickard, Chris J; Walczak, Brian; Autschbach, Jochen

    2006-11-02

    NMR chemical shifts were calculated for semiconducting (n,0) single-walled carbon nanotubes (SWNTs) with n ranging from 7 to 17. Infinite isolated SWNTs were calculated using a gauge-including projector-augmented plane-wave (GIPAW) approach with periodic boundary conditions and density functional theory (DFT). In order to minimize intertube interactions in the GIPAW computations, an intertube distance of 8 A was chosen. For the infinite tubes, we found a chemical shift range of over 20 ppm for the systems considered here. The SWNT family with lambda = mod(n, 3) = 0 has much smaller chemical shifts compared to the other two families with lambda = 1 and lambda = 2. For all three families, the chemical shifts decrease roughly inversely proportional to the tube's diameter. The results were compared to calculations of finite capped SWNT fragments using a gauge-including atomic orbital (GIAO) basis. Direct comparison of the two types of calculations could be made if benzene was used as the internal (computational) reference. The NMR chemical shifts of finite SWNTs were found to converge very slowly, if at all, to the infinite limit, indicating that capping has a strong effect (at least for the (9,0) tubes) on the calculated properties. Our results suggest that (13)C NMR has the potential for becoming a useful tool in characterizing SWNT samples.

  11. Free vibration of functionally graded carbon-nanotube-reinforced composite plates with cutout

    PubMed Central

    Mirzaei, Mostafa

    2016-01-01

    Summary During the past five years, it has been shown that carbon nanotubes act as an exceptional reinforcement for composites. For this reason, a large number of investigations have been devoted to analysis of fundamental, structural behavior of solid structures made of carbon-nanotube-reinforced composites (CNTRC). The present research, as an extension of the available works on the vibration analysis of CNTRC structures, examines the free vibration characteristics of plates containing a cutout that are reinforced with uniform or nonuniform distribution of carbon nanotubes. The first-order shear deformation plate theory is used to estimate the kinematics of the plate. The solution method is based on the Ritz method with Chebyshev basis polynomials. Such a solution method is suitable for arbitrary in-plane and out-of-plane boundary conditions of the plate. It is shown that through a functionally graded distribution of carbon nanotubes across the thickness of the plate, the fundamental frequency of a rectangular plate with or without a cutout may be enhanced. Furthermore, the frequencies are highly dependent on the volume fraction of carbon nanotubes and may be increased upon using more carbon nanotubes as reinforcement. PMID:27335742

  12. Electronic Transport and Possible Superconductivity at Van Hove Singularities in Carbon Nanotubes.

    PubMed

    Yang, Y; Fedorov, G; Shafranjuk, S E; Klapwijk, T M; Cooper, B K; Lewis, R M; Lobb, C J; Barbara, P

    2015-12-09

    Van Hove singularities (VHSs) are a hallmark of reduced dimensionality, leading to a divergent density of states in one and two dimensions and predictions of new electronic properties when the Fermi energy is close to these divergences. In carbon nanotubes, VHSs mark the onset of new subbands. They are elusive in standard electronic transport characterization measurements because they do not typically appear as notable features and therefore their effect on the nanotube conductance is largely unexplored. Here we report conductance measurements of carbon nanotubes where VHSs are clearly revealed by interference patterns of the electronic wave functions, showing both a sharp increase of quantum capacitance, and a sharp reduction of energy level spacing, consistent with an upsurge of density of states. At VHSs, we also measure an anomalous increase of conductance below a temperature of about 30 K. We argue that this transport feature is consistent with the formation of Cooper pairs in the nanotube.

  13. Arrays of Bundles of Carbon Nanotubes as Field Emitters

    NASA Technical Reports Server (NTRS)

    Manohara, Harish; Bronkowski, Michael

    2007-01-01

    Experiments have shown that with suitable choices of critical dimensions, planar arrays of bundles of carbon nanotubes (see figure) can serve as high-current-density field emitter (cold-cathode) electron sources. Whereas some hot-cathode electron sources must be operated at supply potentials of thousands of volts, these cold-cathode sources generate comparable current densities when operated at tens of volts. Consequently, arrays of bundles of carbon nanotubes might prove useful as cold-cathode sources in miniature, lightweight electron-beam devices (e.g., nanoklystrons) soon to be developed. Prior to the experiments, all reported efforts to develop carbon-nanotube-based field-emission sources had yielded low current densities from a few hundred microamperes to a few hundred milliamperes per square centimeter. An electrostatic screening effect, in which taller nanotubes screen the shorter ones from participating in field emission, was conjectured to be what restricts the emission of electrons to such low levels. It was further conjectured that the screening effect could be reduced and thus emission levels increased by increasing the spacing between nanotubes to at least by a factor of one to two times the height of the nanotubes. While this change might increase the emission from individual nanotubes, it would decrease the number of nanotubes per unit area and thereby reduce the total possible emission current. Therefore, to maximize the area-averaged current density, it would be necessary to find an optimum combination of nanotube spacing and nanotube height. The present concept of using an array of bundles of nanotubes arises partly from the concept of optimizing the spacing and height of field emitters. It also arises partly from the idea that single nanotubes may have short lifetimes as field emitters, whereas bundles of nanotubes could afford redundancy so that the loss of a single nanotube would not significantly reduce the overall field emission.

  14. Nanotube Sensors

    NASA Technical Reports Server (NTRS)

    McEuen, Paul L.

    2002-01-01

    Under this project, we explored the feasibility of utilizing carbon nanotubes in sensing applications. The grant primarily supported a graduate student, who worked on a number of aspects of the electrical properties of carbon nanotubes in collaboration with other researchers in my group. The two major research accomplishments are described below. The first accomplishment is the demonstration that solution carbon nanotube transistors functioned well in an electrolyte environment. This was important for two reasons. First, it allowed us to explore the ultimate limits of nanotube electronic performance by using the electrolyte as a highly effective gate, with a dielectric constant of approximately 80 and an effective insulator thickness of approximately 1 nm. Second, it showed that nanotubes function well under biologically relevant conditions (salty water) and therefore offer great promise as biological sensors. The second accomplishment was the demonstration that a voltage pulse applied to an AFM tip could be used to electrically cut carbon nanotubes. We also showed that a carefully applied pulse could also 'nick' a nanotube, creating a tunnel barrier without completely breaking the tube. Nicking was employed to make, for example, a quantum dot within a nanotube.

  15. Green's function calculations for semi-infinite carbon nanotubes

    NASA Astrophysics Data System (ADS)

    John, D. L.; Pulfrey, D. L.

    2006-02-01

    In the modeling of nanoscale electronic devices, the non-equilibrium Green's function technique is gaining increasing popularity. One complication in this method is the need for computation of the self-energy functions that account for the interactions between the active portion of a device and its leads. In the one-dimensional case, these functions may be computed analytically. In higher dimensions, a numerical approach is required. In this work, we generalize earlier methods that were developed for tight-binding Hamiltonians, and present results for the case of a carbon nanotube.

  16. Functionalization of multi-walled carbon nanotubes with iron phthalocyanine via a liquid chemical reaction for oxygen reduction in alkaline media

    NASA Astrophysics Data System (ADS)

    Yan, Xiaomei; Xu, Xiao; Liu, Qin; Guo, Jia; Kang, Longtian; Yao, Jiannian

    2018-06-01

    Iron single-atom catalyst in form of iron-nitrogen-carbon structure possesses the excellent catalytic activity in various chemical reactions. However, exploring a sustainable and stable single-atom metal catalyst still faces a great challenge due to low yield and complicated synthesis. Here, we report a functional multi-wall carbon nanotubes modified with iron phthalocyanine molecules via a liquid chemical reaction and realize the performance of similar single-atom catalysis for oxygen reduction reaction. A serial of characterizations strongly imply the structure change of iron phthalocyanine molecule and its close recombination with multi-wall carbon nanotubes, which are in favor of ORR catalysis. Compared to commercial platinum-carbon catalyst, composites exhibit superior activity for oxygen reduction reaction with higher half-wave potential (0.86 V), lower Tafel slope (38 mV dec-1), higher limiting current density and excellent electrochemical stability. The corresponding Zinc-air battery also presents higher maximum power density and discharge stability. Therefore, these findings provide a facile route to synthesize a highly efficient non-precious metal carbon-based catalyst.

  17. Carbon nanotube composite materials

    DOEpatents

    O'Bryan, Gregory; Skinner, Jack L; Vance, Andrew; Yang, Elaine Lai; Zifer, Thomas

    2015-03-24

    A material consisting essentially of a vinyl thermoplastic polymer, un-functionalized carbon nanotubes and hydroxylated carbon nanotubes dissolved in a solvent. Un-functionalized carbon nanotube concentrations up to 30 wt % and hydroxylated carbon nanotube concentrations up to 40 wt % can be used with even small concentrations of each (less than 2 wt %) useful in producing enhanced conductivity properties of formed thin films.

  18. Adsorption of cyanogen chloride on the surface of boron nitride nanotubes for CNCl sensing

    NASA Astrophysics Data System (ADS)

    Movlarooy, Tayebeh; Fadradi, Mahboobeh Amiri

    2018-05-01

    The adsorption of CNCl gas, on the surface of boron nitride nanotubes in pure form, as well as doped with Al and Ga, based on the density functional theory (DFT) has been studied. The electron and structural properties of pristine and doped nanotubes have been investigated. By calculating the adsorption energy, the most stable positions and the equilibrium distance are obtained, and charge transferred and electronic properties have been calculated. The most stable molecule adsorption position for pure nanotube is obtained at the center of the hexagon and for doped nanotube above the impurity atom from N side.

  19. Three-dimensional polymer MEMS with functionalized carbon nanotubes by microstereolithography

    NASA Astrophysics Data System (ADS)

    Varadan, Vijay K.; Xie, Jining

    2002-11-01

    Microfabrication techniques such as bulk micromachining and surface micromachining currently employed to conceive MEMS are largely derived from the standard IC and microelectronics technology. Even though many MEMS devices with integrated electronics have been achieved by using the traditional micromachining techniques, some limitations have nevertheless to be underlined: 1) these techniques are very expensive and need specific installations as well as a cleanroom environment, 2) the materials that can be used up to now are restricted to silicon and metals, 3) the manufacture of 3D parts having curved surfaces or an important numberof layers is not possible. Moreover, for some biological applications, the materials used for sensors must be compatible with human body and the actuators need to have high strain and displacement which the current silicon based MEMS do not provide. It is thus natural for the researchers to 'look' for alternative methods such as Microstereolithography (MSL) to make 3D sensors and actuators using polymeric based materials. For MSL techniques to be successful as their silicon counterparts, one has to come up with multifunctional polyers with electrical properties comparable to silicon. These multifunctional polymers should not only have a high sensing capability but also a high strain and actuation performance. A novel UV-curable polymer uniformly bonded with functionalized nanotubes was synthesized via a modified three-step in-sity polumerization. Purified multi-walled nanotubes, gained from the microwave chemical vapor deposition method, were functionalized by oxidation. The UV curable polymer was prepared from toluene diisocyanate (TDI), functionalized nanotubes, and 2-hydroxyethyl methacrylate (HEMA). The chemical bonds between -NCO groups of TDI and -OH, -COOH groups of functionalized nanotubes help for conceiving polymeric based MEMS devices. A cost effective fabrication techniques was presented using Micro Stereo Lithography and an

  20. Three-dimensional polymer MEMS with functionalized carbon nanotubes by microstereolithography

    NASA Astrophysics Data System (ADS)

    Varadan, Vijay K.; Xie, Jining

    2003-01-01

    Microfabrication techniques such as bulk micromachining and surface micromachining currently employed to conceive MEMS are largely derived from the standard IC and microelectronics technology. Even though many MEMS devices with integrated electronics have been achieved by using the traditional micromachining techniques, some limitations have nevertheless to be underlined: 1) these techniques are very expensive and need specific installations as well as a cleanroom environment, 2) the materials that can be used up to now are restricted to silicon and metals, 3) the manufacture of 3D parts having curved surfaces or an important number of layers is not possible. Moreover, for some biological applications, the materials used for sensors must be compatible with human body and the actuators need to have high strain and displacement which the current silicon based MEMS do not provide. It is thus natural for the researchers to look for alternative methods such as Microstereolithography (MSL) to make 3D sensors and actuators using polymeric based materials. For MSL techniques to be successful as their silicon counterparts, one has to come up with multifunctional polymers with electrical properties comparable to silicon. These multifunctional polymers should not only have a high sensing capability but also a high strain and actuation performance. A novel UV-curable polymer uniformly bonded with functionalized nanotubes was synthesized via a modified three-step in-situ polymerization. Purified multi-walled nanotubes, gained from the microwave chemical vapor deposition method, were functionalized by oxidation. The UV curable polymer was prepared from toluene diisocyanate (TDI), functionalized nanotubes, and 2 hydroxyethyl methacrylate (HEMA). The chemical bonds between NCO groups of TDI and OH, COOH groups of functionalized nanotubes help for conceiving polymeric based MEMS devices. A cost effective fabrication techniques was presented using Micro Stereo Lithography and an

  1. Objective Molecular Dynamics with Self-consistent Charge Density Functional Tight-Binding (SCC-DFTB) Method

    NASA Astrophysics Data System (ADS)

    Dumitrica, Traian; Hourahine, Ben; Aradi, Balint; Frauenheim, Thomas

    We discus the coupling of the objective boundary conditions into the SCC density functional-based tight binding code DFTB+. The implementation is enabled by a generalization to the helical case of the classical Ewald method, specifically by Ewald-like formulas that do not rely on a unit cell with translational symmetry. The robustness of the method in addressing complex hetero-nuclear nano- and bio-fibrous systems is demonstrated with illustrative simulations on a helical boron nitride nanotube, a screw dislocated zinc oxide nanowire, and an ideal double-strand DNA. Work supported by NSF CMMI 1332228.

  2. A High-Performance Nanocomposite Material Based on Functionalized Carbon Nanotube and Polymer for Gas Sensing Applications

    NASA Astrophysics Data System (ADS)

    Wang, L. C.; Tang, K. T.; Kuo, C. T.; Yang, S. R.; Sung, Yuh; Hsu, H. L.; Jehng, J. M.

    2009-05-01

    The aim of this study is to develop a novel chemical gas sensing nanocomposite material. The traditional use for carbon nanotube in gas sensing polymer is to increase the composite's conductivity. However, we added functionalized carbon nanotube to fill the free volume of the sensing polymer films and enhance the gas absorption/desorption response time of these nanocomposites. These sensing materials were prepared by mixing functionalized multiwalled carbon nanotubes (MWNTs) and Poly (n, n dimethylamino propylsilsequioxane) SXNR polymer. These new materials were coated on the Surface Acoustic Wave (SAW) device, which is expected to increase its sensitivity in analyzing specific classes of vapors. The proposed materials showed an enhanced sensitivity upon exposure to ethanol and dimethyl methylphosphonate (Dmmp) vapors. Additionally, the performances of our nanocomposite film are much higher than those polymers without functionalized carbon nanotubes.

  3. Magnetoreresistance of carbon nanotube-polypyrrole composite yarns

    NASA Astrophysics Data System (ADS)

    Ghanbari, R.; Ghorbani, S. R.; Arabi, H.; Foroughi, J.

    2018-05-01

    Three types of samples, carbon nanotube yarn and carbon nanotube-polypyrrole composite yarns had been investigated by measurement of the electrical conductivity as a function of temperature and magnetic field. The conductivity was well explained by 3D Mott variable range hopping (VRH) law at T < 100 K. Both positive and negative magnetoresistance (MR) were observed by increasing magnetic field. The MR data were analyzed based a theoretical model. A quadratic positive and negative MR was observed for three samples. It was found that the localization length decreases with applied magnetic field while the density of states increases. The increasing of the density of states induces increasing the number of available energy states for hopping. Thus the electron hopping probability increases in between sites with the shorter distance that results to small the average hopping length.

  4. Dynamic Response of Functionally Graded Carbon Nanotube Reinforced Sandwich Plate

    NASA Astrophysics Data System (ADS)

    Mehar, Kulmani; Panda, Subrata Kumar

    2018-03-01

    In this article, the dynamic response of the carbon nanotube-reinforced functionally graded sandwich composite plate has been studied numerically with the help of finite element method. The face sheets of the sandwich composite plate are made of carbon nanotube- reinforced composite for two different grading patterns whereas the core phase is taken as isotropic material. The final properties of the structure are calculated using the rule of mixture. The geometrical model of the sandwich plate is developed and discretized suitably with the help of available shell element in ANSYS library. Subsequently, the corresponding numerical dynamic responses computed via batch input technique (parametric design language code in ANSYS) of ANSYS including Newmark’s integration scheme. The stability of the sandwich structural numerical model is established through the proper convergence study. Further, the reliability of the sandwich model is checked by comparison study between present and available results from references. As a final point, some numerical problems have been solved to examine the effect of different design constraints (carbon nanotube distribution pattern, core to face thickness ratio, volume fractions of the nanotube, length to thickness ratio, aspect ratio and constraints at edges) on the time-responses of sandwich plate.

  5. Carbon nanotubes for thermal interface materials in microelectronic packaging

    NASA Astrophysics Data System (ADS)

    Lin, Wei

    , an in situ functionalization process has for the first time been demonstrated. The in situ functionalization renders the vertically aligned carbon nanotubes a proper chemical reactivity for forming chemical bonding with other substrate materials such as gold and silicon. 2. An ultrafast microwave annealing process has been developed to reduce the defect density in vertically aligned carbon nanotubes. Raman and thermogravimetric analyses have shown a distinct defect reduction in the CNTs annealed in microwave for 3 min. Fibers spun from the as-annealed CNTs, in comparison with those from the pristine CNTs, show increases of ˜35% and ˜65%, respectively, in tensile strength (˜0.8 GPa) and modulus (˜90 GPa) during tensile testing; an ˜20% improvement in electrical conductivity (˜80000 S m-1) was also reported. The mechanism of the microwave response of CNTs was discussed. Such a microwave annealing process has been extended to the preparation of reduced graphene oxide. 3. Based on the fundamental understanding of interfacial thermal transport and surface chemistry of metals and carbon nanotubes, two major transfer/assembling processes have been developed: molecular bonding and metal bonding. Effective improvement of the interfacial thermal transport has been achieved by the interfacial bonding. 4. The thermal diffusivity of vertically aligned carbon nanotube (VACNT, multi-walled) films was measured by a laser flash technique, and shown to be ˜30 mm2 s-1 along the tube-alignment direction. The calculated thermal conductivities of the VACNT film and the individual CNTs are ˜27 and ˜540 W m-1 K-1, respectively. The technique was verified to be reliable although a proper sampling procedure is critical. A systematic parametric study of the effects of defects, buckling, tip-to-tip contacts, packing density, and tube-tube interaction on the thermal diffusivity was carried out. Defects and buckling decreased the thermal diffusivity dramatically. An increased packing

  6. Carbon nanotube nanoelectrode arrays

    DOEpatents

    Ren, Zhifeng; Lin, Yuehe; Yantasee, Wassana; Liu, Guodong; Lu, Fang; Tu, Yi

    2008-11-18

    The present invention relates to microelectode arrays (MEAs), and more particularly to carbon nanotube nanoelectrode arrays (CNT-NEAs) for chemical and biological sensing, and methods of use. A nanoelectrode array includes a carbon nanotube material comprising an array of substantially linear carbon nanotubes each having a proximal end and a distal end, the proximal end of the carbon nanotubes are attached to a catalyst substrate material so as to form the array with a pre-determined site density, wherein the carbon nanotubes are aligned with respect to one another within the array; an electrically insulating layer on the surface of the carbon nanotube material, whereby the distal end of the carbon nanotubes extend beyond the electrically insulating layer; a second adhesive electrically insulating layer on the surface of the electrically insulating layer, whereby the distal end of the carbon nanotubes extend beyond the second adhesive electrically insulating layer; and a metal wire attached to the catalyst substrate material.

  7. Theoretical studies of urea adsorption on single wall boron-nitride nanotubes

    NASA Astrophysics Data System (ADS)

    Chermahini, Alireza Najafi; Teimouri, Abbas; Farrokhpour, Hossein

    2014-11-01

    Surface modification of a boron nitride nanotube (BNNT) with urea molecule was investigated in terms of its energetic, geometric, and electronic properties using B3LYP and PW91 density functionals. In this investigation, various armchair (n,n) nanotubes, where n = 5, 6, 7 have been used. Two different interaction modes, including interaction with outer layer and inner layer of tube were studied. The results indicated that the adsorption of single urea molecule in all of its configurations is observed to be exothermic and physical in nature. Interestingly, the adsorption energy for the most stable configuration of urea was observed when the molecule located inside of the nanotube. Besides, the adsorption of urea on BNNTs changes the conductivity of nanotube.

  8. Self-Assembled Cu-Sn-S Nanotubes with High (De)Lithiation Performance.

    PubMed

    Lin, Jie; Lim, Jin-Myoung; Youn, Duck Hyun; Kawashima, Kenta; Kim, Jun-Hyuk; Liu, Yang; Guo, Hang; Henkelman, Graeme; Heller, Adam; Mullins, Charles Buddie

    2017-10-24

    Through a gelation-solvothermal method without heteroadditives, Cu-Sn-S composites self-assemble to form nanotubes, sub-nanotubes, and nanoparticles. The nanotubes with a Cu 3-4 SnS 4 core and Cu 2 SnS 3 shell can tolerate long cycles of expansion/contraction upon lithiation/delithiation, retaining a charge capacity of 774 mAh g -1 after 200 cycles with a high initial Coulombic efficiency of 82.5%. The importance of the Cu component for mitigation of the volume expansion and structural evolution upon lithiation is informed by density functional theory calculations. The self-generated template and calculated results can inspire the design of analogous Cu-M-S (M = metal) nanotubes for lithium batteries or other energy storage systems.

  9. Functionalization of Single-Wall Carbon Nanotubes by Photo-Oxidation

    NASA Technical Reports Server (NTRS)

    Lebron-Colon, Marisabel; Meador, Michael A.

    2010-01-01

    new technique for carbon nanotube oxidation was developed based upon the photo-oxidation of organic compounds. The resulting method is more benign than conventional oxidation approaches and produces single-wall carbon nanotubes (SWCNTs) with higher levels of oxidation. In this procedure, an oxygen saturated suspension of SWNTs in a suitable solvent containing a singlet oxygen sensitizer, such as Rose Bengal, is irradiated with ultraviolet light. The resulting oxidized tubes are recovered by filtering the suspension, followed by washing to remove any adsorbed solvent and sensitizer, and drying in a vacuum oven. Chemical analysis by FT-infrared and x-ray photoelectron spectroscopy revealed that the oxygen content of the photo-oxidized SWCNT was 11.3 atomic % compared to 6.7 atomic % for SWCNT that had been oxidized by standard treatment in refluxing acid. The photo-oxidized SWCNT produced by this method can be used directly in various polymer matrixes, or can be further modified by chemical reactions at the oxygen functional groups and then used as additives. This method may also be suitable for use in oxidation of multiwall carbon nanotubes and graphenes.

  10. Double-walled silicon nanotubes: an ab initio investigation

    NASA Astrophysics Data System (ADS)

    Lima, Matheus P.

    2018-02-01

    The synthesis of silicon nanotubes realized in the last decade demonstrates multi-walled tubular structures consisting of Si atoms in {{sp}}2 and the {{sp}}3 hybridizations. However, most of the theoretical models were elaborated taking as the starting point {{sp}}2 structures analogous to carbon nanotubes. These structures are unfavorable due to the natural tendency of the Si atoms to undergo {{sp}}3. In this work, through ab initio simulations based on density functional theory, we investigated double-walled silicon nanotubes proposing layered tubes possessing most of the Si atoms in an {{sp}}3 hybridization, and with few {{sp}}2 atoms localized at the outer wall. The lowest-energy structures have metallic behavior. Furthermore, the possibility to tune the band structure with the application of a strain was demonstrated, inducing a metal-semiconductor transition. Thus, the behavior of silicon nanotubes differs significantly from carbon nanotubes, and the main source of the differences is the distortions in the lattice associated with the tendency of Si to make four chemical bonds.

  11. Energy-density enhancement of carbon-nanotube-based supercapacitors with redox couple in organic electrolyte.

    PubMed

    Park, Jinwoo; Kim, Byungwoo; Yoo, Young-Eun; Chung, Haegeun; Kim, Woong

    2014-11-26

    We demonstrate for the first time that the incorporation of a redox-active molecule in an organic electrolyte can increase the cell voltage of a supercapacitor. The redox molecule also contributes to increasing the cell capacitance by a faradaic redox reaction, and therefore the energy density of the supercapacitor can be significantly increased. More specifically, the addition of redox-active decamethylferrocene in an organic electrolyte results in an approximately 27-fold increase in the energy density of carbon-nanotube-based supercapacitors. The resulting high energy density (36.8 Wh/kg) stems from the increased cell voltage (1.1 V→2.1 V) and cell capacitance (8.3 F/g→61.3 F/g) resulting from decamethylferrocene addition. We found that the voltage increase is associated with the potential of the redox species relative to the electrochemical stability window of the supporting electrolyte. These results will be useful in identifying new electrolytes for high-energy-density supercapacitors.

  12. Inorganic nanotubes: One contribution of 12 to a Theme 'Nanotechnology of carbon and related materials'

    NASA Astrophysics Data System (ADS)

    Tenne, Reshef; Rao, C. N. R.

    2004-10-01

    Following the discovery of carbon fullerenes and carbon nanotubes, it was hypothesized that nanoparticles of inorganic compounds with layered (two-dimensional) structure, such as MoS2, will not be stable against folding and form nanotubes and fullerene-like structures: IF. The synthesis of numerous other inorganic nanotubes has been reported in recent years. Various techniques for the synthesis of inorganic nanotubes, including high-temperature reactions and strategies based on 'chemie douce' (soft chemistry, i.e. low-temperature) processes, are described. First-principle, density functional theory based calculations are able to provide substantial information on the structure and properties of such nanotubes. Various properties of inorganic nanotubes, including mechanical, electronic and optical properties, are described in brief. Some potential applications of the nanotubes in tribology, protection against impact, (photo)catalysis, batteries, etc., are discussed.

  13. Multi-walled carbon nanotubes: A cytotoxicity study in relation to functionalization, dose and dispersion.

    PubMed

    Zhou, Lulu; Forman, Henry Jay; Ge, Yi; Lunec, Joseph

    2017-08-01

    Chemical functionalization broadens carbon nanotube (CNT) applications, conferring new functions, but at the same time potentially altering toxicity. Although considerable experimental data related to CNT toxicity, at the molecular and cellular levels, have been reported, there is very limited information available for the corresponding mechanism involved (e.g. cell apoptosis and genotoxicity). The threshold dose for safe medical application in relation to both pristine and functionalized carbon nanotubes remains ambiguous. In this study, we evaluated the in vitro cytotoxicity of pristine and functionalized (OH, COOH) multi-walled carbon nanotubes (MWCNTs) for cell viability, oxidant detection, apoptosis and DNA mutations, to determine the non-toxic dose and influence of functional group in a human lung-cancer cell line exposed to 1-1000μg/ml MWCNTs for 24, 48 and 72h. The findings suggest that pristine MWCNTs induced more cell death than functionalized MWCNTs while functionalized MWCNTs are more genotoxic compared to their pristine form. The level of both dose and dispersion in the matrix used should be taken into consideration before applying further clinical applications of MWCNTs. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Template-mediated synthesis and bio-functionalization of flexible lignin-based nanotubes and nanowires

    NASA Astrophysics Data System (ADS)

    Caicedo, Hector M.; Dempere, Luisa A.; Vermerris, Wilfred

    2012-03-01

    Limitations of cylindrical carbon nanotubes based on the buckminsterfullerene structure as delivery vehicles for therapeutic agents include their chemical inertness, sharp edges and toxicological concerns. As an alternative, we have developed lignin-based nanotubes synthesized in a sacrificial template of commercially available alumina membranes. Lignin is a complex phenolic plant cell wall polymer that is generated as a waste product from paper mills and biorefineries that process lignocellulosic biomass into fuels and chemicals. We covalently linked isolated lignin to the inner walls of activated alumina membranes and then added layers of dehydrogenation polymer onto this base layer via a peroxidase-catalyzed reaction. By using phenolic monomers displaying different reactivities, we were able to change the thickness of the polymer layer deposited within the pores, resulting in the synthesis of nanotubes with a wall thickness of approximately 15 nm or nanowires with a nominal diameter of 200 nm. These novel nanotubes are flexible and can be bio-functionalized easily and specifically, as shown by in vitro assays with biotin and Concanavalin A. Together with their intrinsic optical properties, which can also be varied as a function of their chemical composition, these lignin-based nanotubes are expected to enable a variety of new applications including as delivery systems that can be easily localized and imaged after uptake by living cells.

  15. A high efficient nanostructured filter based on functionalized carbon nanotube to reduce the tobacco-specific nitrosamines, NNK

    NASA Astrophysics Data System (ADS)

    Yoosefian, Mehdi

    2018-03-01

    Filtration efficiency of Pd and Ni loaded single-walled carbon nanotubes via the applicability of the adsorption process for the removal NNK, the tobacco-specific nitrosamines, from tobacco smoke were investigated using first-principles calculations. The thermal and mechanical stability of designed nanostructured filter could allow them to compete with typical commercially used. It is expected that the removal efficiency of the proposed nanostructured filter could also provide a promising adsorbent candidate in removing the environmental pollutant. The suggested separation mechanism in this study was discussed with frontier molecular orbital theory, natural bond orbital (NBO) analyses and the density of states in the density functional theory framework. Finally, by the Bader theory of atoms in molecules (AIM), the topological properties of the electron density contributions for intermolecular and intramolecular interactions has been analyzed. Calculations show that the transition metal-loaded SWCNT exhibit strong affinity toward the NNK molecules.

  16. Study on the Electronic Transport Properties of Zigzag GaN Nanotubes

    NASA Astrophysics Data System (ADS)

    Li, Enling; Wang, Xiqiang; Hou, Liping; Zhao, Danna; Dai, Yuanbin; Wang, Xuewen

    2011-02-01

    The electronic transport properties of zigzag GaN nanotubes (n, 0) (4 <= n <= 9) have been calculated using the density functional theory and non-equilibrium Green's functions method. Firstly, the density functional theory (DFT) is used to optimize and calculate the electronic structure of GaNNTs (n, 0) (4<=n<=9). Secondly, DFT and non-equilibrium Green function (NEGF) method are also used to predict the electronic transport properties of GaNNTs two-probe system. The results showed: there is a corresponding relation between the electronic transport properties and the valley of state density of each GaNNT. In addition, the volt-ampere curve of GaNNT is approximately linear.

  17. Immunomodulatory properties of carbon nanotubes are able to compensate immune function dysregulation caused by microgravity conditions

    NASA Astrophysics Data System (ADS)

    Crescio, Claudia; Orecchioni, Marco; Ménard-Moyon, Cécilia; Sgarrella, Francesco; Pippia, Proto; Manetti, Roberto; Bianco, Alberto; Delogu, Lucia Gemma

    2014-07-01

    Spaceflights lead to dysregulation of the immune cell functionality affecting the expression of activation markers and cytokine production. Short oxidized multi-walled carbon nanotubes functionalized by 1,3-dipolar cycloaddition have been reported to activate immune cells. In this Communication we have performed surface marker assays and multiplex ELISA on primary monocytes and T cells under microgravity. We have discovered that carbon nanotubes, through their immunostimulatory properties, are able to fight spaceflight immune system dysregulations.Spaceflights lead to dysregulation of the immune cell functionality affecting the expression of activation markers and cytokine production. Short oxidized multi-walled carbon nanotubes functionalized by 1,3-dipolar cycloaddition have been reported to activate immune cells. In this Communication we have performed surface marker assays and multiplex ELISA on primary monocytes and T cells under microgravity. We have discovered that carbon nanotubes, through their immunostimulatory properties, are able to fight spaceflight immune system dysregulations. Electronic supplementary information (ESI) available: Experimental section, structures of f-MWCNTs and uptake by human primary immune cells. See DOI: 10.1039/c4nr02711f

  18. Importance of network density of nanotube: Effect on nitrogen dioxide gas sensing by solid state resistive sensor

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mishra, Prabhash; Grachyova, D. V.; Moskalenko, A. S.

    2016-04-13

    Dispersion of single-walled carbon nanotubes (SWCNTs) is an established fact, however, its effect on toxic gas sensing for the development of solid state resistive sensor was not well reported. In this report, the dispersion quality of SWCNTs has been investigated and improved, and this well-dispersed SWCNTs network was used for sensor fabrication to monitor nitrogen dioxide gas. Ultraviolet (UV)-visible spectroscopic studies shows the strength of SWNTs dispersion and scanning electron microscopy (SEM) imaging provides the morphological properties of the sensor device. In this gas sensor device, two sets of resistive type sensors were fabricated that consisting of a pair ofmore » interdigitated electrodes (IDEs) using dielectrophoresis technique with different SWCNTs network density. With low-density SWCNTs networks, this fabricated sensor exhibits a high response for nitrogen dioxide sensing. The sensing of nitrogen dioxide is mainly due to charge transfer from absorbed molecules to sidewalls of nanotube and tube-tube screening acting a major role for the transport properties of charge carriers.« less

  19. Structural dependence of the multi-functionalized carbon nanotubes to the substituents on the grafted diazo compounds

    NASA Astrophysics Data System (ADS)

    Amiri, Rahebeh; Rasouli, Sousan; Ghasemi, Alireza; Eghbali, Babak; Mohammadi, Soutodeh

    2014-05-01

    Systematic studies on the covalent functionalization of multi-walled carbon nanotubes were performed by a series of azo molecules with different substituents. For this investigation, 4-substituted diazonium reagents have been used in the reaction with the functionalized multi-walled carbon nanotubes. We analyzed the effect of the substituted groups on the diazo component affinity in the grafting. Also, the structural differences of the final products were evaluated by visual dispersion test, UV-Vis absorption. Fourier transforms infrared, Raman, and several complementary techniques (scanning electron microscopy, thermal gravimetric analysis, and colorimetry test). Nuclear magnetic resonance spectroscopy has been used to confirm the allylic protons attached to the surface of carbon nanotubes after functionalization.

  20. Multiconfiguration Pair-Density Functional Theory.

    PubMed

    Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

    2014-09-09

    We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

  1. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Peng, Bo; Govind, Niranjan; Aprà, Edoardo

    In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (EA) for sin- gled walled carbon nanotubes. EOMCC formulations for ionization potentials and electron affinities employing excitation manifolds spanned by single and double ex- citations (IP/EA-EOMCCSD) are used to study IPs and EAs of nanotubes as a function of nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2 - 6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent ofmore » nanotube length. We also compare IP/EA- EOMCCSD results with those obtained with the coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density func- tional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.« less

  2. Vacuum template synthesis of multifunctional nanotubes with tailored nanostructured walls

    NASA Astrophysics Data System (ADS)

    Filippin, A. Nicolas; Macias-Montero, Manuel; Saghi, Zineb; Idígoras, Jesús; Burdet, Pierre; Barranco, Angel; Midgley, Paul; Anta, Juan A.; Borras, Ana

    2016-02-01

    A three-step vacuum procedure for the fabrication of vertical TiO2 and ZnO nanotubes with three dimensional walls is presented. The method combines physical vapor deposition of small-molecules, plasma enhanced chemical vapor deposition of inorganic functional thin films and layers and a post-annealing process in vacuum in order to remove the organic template. As a result, an ample variety of inorganic nanotubes are made with tunable length, hole dimensions and shapes and tailored wall composition, microstructure, porosity and structure. The fabrication of multishell nanotubes combining different semiconducting oxides and metal nanoparticles is as well explored. This method provides a feasible and reproducible route for the fabrication of high density arrays of vertically alligned nanotubes on processable substrates. The emptying mechanism and microstructure of the nanotubes have been elucidated through SEM, STEM, HAADF-STEM tomography and energy dispersive X-ray spectroscopy. In this article, as a proof of concept, it is presented the straightforward integration of ZnO nanotubes as photoanode in a photovoltaic cell and as a photonic oxygen gas sensor.

  3. Vacuum template synthesis of multifunctional nanotubes with tailored nanostructured walls

    PubMed Central

    Filippin, A. Nicolas; Macias-Montero, Manuel; Saghi, Zineb; Idígoras, Jesús; Burdet, Pierre; Barranco, Angel; Midgley, Paul; Anta, Juan A.; Borras, Ana

    2016-01-01

    A three-step vacuum procedure for the fabrication of vertical TiO2 and ZnO nanotubes with three dimensional walls is presented. The method combines physical vapor deposition of small-molecules, plasma enhanced chemical vapor deposition of inorganic functional thin films and layers and a post-annealing process in vacuum in order to remove the organic template. As a result, an ample variety of inorganic nanotubes are made with tunable length, hole dimensions and shapes and tailored wall composition, microstructure, porosity and structure. The fabrication of multishell nanotubes combining different semiconducting oxides and metal nanoparticles is as well explored. This method provides a feasible and reproducible route for the fabrication of high density arrays of vertically alligned nanotubes on processable substrates. The emptying mechanism and microstructure of the nanotubes have been elucidated through SEM, STEM, HAADF-STEM tomography and energy dispersive X-ray spectroscopy. In this article, as a proof of concept, it is presented the straightforward integration of ZnO nanotubes as photoanode in a photovoltaic cell and as a photonic oxygen gas sensor. PMID:26860367

  4. Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

    DOE PAGES

    Hartmann, Nicolai F.; Velizhanin, Kirill A.; Haroz, Erik H.; ...

    2016-08-16

    Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential,more » with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.« less

  5. Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hartmann, Nicolai F.; Velizhanin, Kirill A.; Haroz, Erik H.

    Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential,more » with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.« less

  6. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

    PubMed

    Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A

    2016-06-15

    We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G

  7. Nanomolecular gas sensor architectures based on functionalized carbon nanotubes for vapor detection

    NASA Astrophysics Data System (ADS)

    Hines, Deon; Zhang, Henan; Rümmeli, Mark H.; Adebimpe, David; Akins, Daniel L.

    2015-05-01

    There is enormous interest in detection of simple & complex odors by mean of electronic instrumentation. Specifically, our work focuses on creating derivatized-nanotube-based "electronic noses" for the detection and identification of gases, and other materials. We have grafted single-walled carbon nanotubes (SWNTs) with an array of electron-donating and electron withdrawing moieties and have characterized some of the physicochemical properties of the modified nanotubes. Gas sensing elements have been fabricated by spin coating the functionalized nanotubes onto interdigitated electrodes (IDE's), creating an array of sensors. Each element in the sensor array can contain a different functionalized matrix. This facilitates the construction of chemical sensor arrays with high selectivity and sensitivity; a methodology that mimics the mammalian olfactory system. Exposure of these coated IDEs to organic vapors and the successful classification of the data obtained under DC monitoring, indicate that the system can function as gas sensors of high repeatability and selectivity for a wide range of common analytes. Since the detection of explosive materials is also of concern in this research, our next phase focuses on explosives such as, TNT, RDX, and Triacetone Triperoxide (TATP). Sensor data from individual detection are assessed on their own individual merits, after which they are amalgamated and reclassified to present each vapor as unique data point on a 2-dimensional map and with minimum loss of information. This approach can assist the nation's need for a technology to defeat IEDs through the use of methods that detect unique chemical signatures associated with explosive molecules and byproducts.

  8. Methods of Functionalization of Carbon Nanotubes by Photooxidation

    NASA Technical Reports Server (NTRS)

    Lebron-Colon, Marisabel (Inventor); Meador, Michael A. (Inventor)

    2016-01-01

    A method of photooxidizing carbon nanotubes, such as single-walled and multi-walled carbon nanotubes. The nanotubes are purified and dispersed in a solvent, such as n-methyl pyrrolidinone or dimethylformamide. A singlet oxygen sensitizer like Rose Bengal is added to the solution. Oxygen gas is continuously supplied while irradiating the solution while irradiating the solution with ultraviolet light to produce singlet oxygen to oxidize the single-walled carbon nanotubes. Advantageously, the method significantly increases the level of oxidation compared with prior art methods.

  9. Defect engineering of the electrochemical characteristics of carbon nanotube varieties

    NASA Astrophysics Data System (ADS)

    Hoefer, Mark A.; Bandaru, Prabhakar R.

    2010-08-01

    The electrochemical behavior of carbon nanotubes (CNTs) containing both intrinsic and extrinsically introduced defects has been investigated through the study of bamboo and hollow multiwalled CNT morphologies. The controlled addition of argon ions was used for varying the charge and type of extrinsic defects. It was indicated from Raman spectroscopy and voltammetry that the electrocatalytic response of hollow type CNTs could be tailored more significantly, compared to bamboo type CNTs which have innately high reactive site densities and are less amenable to modification. An in-plane correlation length parameter was used to understand the variation of the defect density as a function of argon ion irradiation. The work has implications in the design of nanotube based chemical sensors, facilitated through the introduction of suitable reactive sites.

  10. Inducing injection barrier by covalent functionalization of multiwall carbon nanotubes acting as Moiré crystals

    NASA Astrophysics Data System (ADS)

    Bonnet, Roméo; Barraud, Clément; Martin, Pascal; Della Rocca, Maria Luisa; Lafarge, Philippe

    2016-10-01

    Covalent functionalization of multiwall carbon nanotubes is a direct method to suppress the conduction of the outermost shell, subject to interactions with the environment. The rehybridized sp3 external shell of the functionalized multiwall carbon nanotubes becomes naturally a hybrid injection barrier allowing the control of the contact resistances and the study of quantum transport in the more protected inner shells. Charge transport measurements performed on isolated multiwall carbon nanotubes of large diameter show an increase of the contact resistance and stabilization in the MΩ range. Electronic quantum properties of the inner shells are highlighted by the observation of superlattice structures in the conductance, recently attributed to the formation of a one-dimensional Moiré pattern.

  11. Morphology and anisotropy of thin conductive inkjet printed lines of single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Torres-Canas, Fernando; Blanc, Christophe; Mašlík, Jan; Tahir, Said; Izard, Nicolas; Karasahin, Senguel; Castellani, Mauro; Dammasch, Matthias; Zamora-Ledezma, Camilo; Anglaret, Eric

    2017-03-01

    We show that the properties of thin conductive inkjet printed lines of single-walled carbon nanotubes (SWCNT) can be greatly tuned, using only a few deposition parameters. The morphology, anisotropy and electrical resistivity of single-stroke printed lines are studied as a function of ink concentration and drop density. An original method based on coupled profilometry-Raman measurements is developed to determine the height, mass, orientational order and density profiles of SWCNT across the printed lines with a micrometric lateral resolution. Height profiles can be tuned from ‘rail tracks’ (twin parallel lines) to layers of homogeneous thickness by controlling nanotube concentration and drop density. In all samples, the nanotubes are strongly oriented parallel to the line axis at the edges of the lines, and the orientational order decreases continuously towards the center of the lines. The resistivity of ‘rail tracks’ is significantly larger than that of homogeneous deposits, likely because of large amounts of electrical dead-ends.

  12. Fully-flexible supercapacitors using spray-deposited carbon-nanotube films as electrodes

    NASA Astrophysics Data System (ADS)

    Lee, Churl Seung; Bae, Joonho

    2013-12-01

    Fully-flexible carbon-nanotube-based supercapacitors were successfully fabricated using a spray method. For electrodes, multiwalled carbon-nanotube films sprayed on polyethylene terephthalate (PET) substrates were employed. Thin Al films on PET were used as current collectors. The electrolyte was 1 M KNO3. Cyclic voltammetry and galvanostatic charge-discharge measurements on the flexible supercapacitors revealed that the area-specific capacitance was 0.11 mF/cm2. Electrochemical impedance spectroscopy of the supercapacitors resulted in a low internal resistance (3.7 Ω). The energy density and the power density of the flexible supercapacitor were measured to be 3.06 × 10-8 Wh/cm2 and 2.65 × 10-7 W/cm2, respectively. The Bode | z| and phase-angle plots showed that the supercapacitors functioned close to ideal capacitors at the frequencies near 2 kHz. These results indicate that the spray deposition method of carbon nanotubes could be promising for fabricating flexible energy devices or electronics.

  13. Effect of Morphology and Size of Halloysite Nanotubes on Functional Pectin Bionanocomposites for Food Packaging Applications.

    PubMed

    Makaremi, Maziyar; Pasbakhsh, Pooria; Cavallaro, Giuseppe; Lazzara, Giuseppe; Aw, Yoong Kit; Lee, Sui Mae; Milioto, Stefana

    2017-05-24

    Pectin bionanocomposite films filled with various concentrations of two different types of halloysite nanotubes were prepared and characterized in this study as potential films for food packaging applications. The two types of halloysite nanotubes were long and thin (patch) (200-30 000 nm length) and short and stubby (Matauri Bay) (50-3000 nm length) with different morphological, physical, and dispersibility properties. Both matrix (pectin) and reinforcer (halloysite nanotubes) used in this study are considered as biocompatible, natural, and low-cost materials. Various characterization tests including Fourier transform infrared spectroscopy, field emission scanning electron microscopy, release kinetics, contact angle, and dynamic mechanical analysis were performed to evaluate the performance of the pectin films. Exceptional thermal, tensile, and contact angle properties have been achieved for films reinforced by patch halloysite nanotubes due to the patchy and lengthy nature of these tubes, which form a bird nest structure in the pectin matrix. Matauri Bay halloysite nanotubes were dispersed uniformly and individually in the matrix in low and even high halloysite nanotube concentrations. Furthermore, salicylic acid as a biocidal agent was encapsulated in the halloysite nanotubes lumen to control its release kinetics. On this basis, halloysite nanotubes/salicylic acid hybrids were dispersed into the pectin matrix to develop functional biofilms with antimicrobial properties that can be extended over time. Results revealed that shorter nanotubes (Matauri Bay) had better ability for the encapsulation of salicylic acid into their lumen, while patchy structure and longer tubes of patch halloysite nanotubes made the encapsulation process more difficult, as they might need more time and energy to be fully loaded by salicylic acid. Moreover, antimicrobial activity of the films against four different strains of Gram-positive and Gram-negative bacteria indicated the

  14. Hydrogen adsorption in metal-decorated silicon carbide nanotubes

    NASA Astrophysics Data System (ADS)

    Singh, Ram Sevak; Solanki, Ankit

    2016-09-01

    Hydrogen storage for fuel cell is an active area of research and appropriate materials with excellent hydrogen adsorption properties are highly demanded. Nanotubes, having high surface to volume ratio, are promising storage materials for hydrogen. Recently, silicon carbide nanotubes have been predicted as potential materials for future hydrogen storage application, and studies in this area are ongoing. Here, we report a systematic study on hydrogen adsorption properties in metal (Pt, Ni and Al) decorated silicon carbide nanotubes (SiCNTs) using first principles calculations based on density functional theory. The hydrogen adsorption properties are investigated by calculations of adsorption energy, electronic band structure, density of states (DOS) and Mulliken charge population analysis. Our findings show that hydrogen adsorptions on Pt, Ni and Al-decorated SiCNTs undergo spontaneous exothermic reactions with significant modulation of electronic structure of SiCNTs in all cases. Importantly, according to the Mulliken charge population analysis, dipole-dipole interaction causes chemisorptions of hydrogen in Pt, Ni and Al decorated SiCNTs with formation of chemical bonds. The study is a platform for the development of metal decorated SiCNTs for hydrogen adsorption or hydrogen storage application.

  15. Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems.

    NASA Astrophysics Data System (ADS)

    Soto, Matias; Barrera, Enrique

    Using carbon nanotubes for electrical conduction applications at the macroscale has proven to be a difficult task, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route and the topic of this work is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present, so that the electrical conduction of a bundle or even wire may be enhanced. We used density functional theory calculations to study the effect of defects and doping on the electronic structure of metallic, semi-metal and semiconducting carbon nanotubes in order to gain a clear picture of their properties. Additionally, using dopants to increase the conductance across a junction between two carbon nanotubes was studied for different configurations. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics. Partial funding was received from CONACyT Scholarship 314419.

  16. Polymer composites containing nanotubes

    NASA Technical Reports Server (NTRS)

    Bley, Richard A. (Inventor)

    2008-01-01

    The present invention relates to polymer composite materials containing carbon nanotubes, particularly to those containing singled-walled nanotubes. The invention provides a polymer composite comprising one or more base polymers, one or more functionalized m-phenylenevinylene-2,5-disubstituted-p-phenylenevinylene polymers and carbon nanotubes. The invention also relates to functionalized m-phenylenevinylene-2,5-disubstituted-p-phenylenevinylene polymers, particularly to m-phenylenevinylene-2,5-disubstituted-p-phenylenevinylene polymers having side chain functionalization, and more particularly to m-phenylenevinylene-2,5-disubstituted-p-phenylenevinylene polymers having olefin side chains and alkyl epoxy side chains. The invention further relates to methods of making polymer composites comprising carbon nanotubes.

  17. First Principles Study of Electronic Band Structure and Structural Stability of Al2C Monolayer and Nanotubes

    NASA Astrophysics Data System (ADS)

    Pramchu, S.; Jaroenjittichai, A. P.; Laosiritaworn, Y.

    2017-09-01

    We used density functional theory (DFT) based on generalized gradient approximation (GGA) and hybrid functional (HSE06) to investigate band gap and structural stability of Al2C monolayer and nanotubes. From the results, both GGA and HSE06 band gaps of Al2C monolayer agree well with previously reported data. For the Al2C nanotubes, we found that their band gaps are more sensitive to the size and the chirality than that of the widely studied SiC2 nanotubes, indicating the Al2C nanotubes may have higher band gap tuning capabilities (with varying diameter size and chirality) compared with those of SiC2 nanotubes. We have also discovered a desirable direct band gap in the case of (n,0) nanotubes, although Al2C monolayer band gap is indirect. The calculated strain energy reveals that (n,0) nanotubes constructed by wrapping up Al2C monolayer consume less energy than (0,n) nanotubes. Thus, (n,0) nanotubes is easier to synthesize than (0,n) nanotubes. This discovery of direct band gap in (n,0) Al2C nanotubes and their adjustable band gap suggests them as promising sensitizer for enhancing power conversion efficiency of excitonic solar cells.

  18. Efficient Transfer Doping of Carbon Nanotube Forests by MoO3.

    PubMed

    Esconjauregui, Santiago; D'Arsié, Lorenzo; Guo, Yuzheng; Yang, Junwei; Sugime, Hisashi; Caneva, Sabina; Cepek, Cinzia; Robertson, John

    2015-10-27

    We dope nanotube forests using evaporated MoO3 and observe the forest resistivity to decrease by 2 orders of magnitude, reaching values as low as ∼5 × 10(-5) Ωcm, thus approaching that of copper. Using in situ photoemission spectroscopy, we determine the minimum necessary MoO3 thickness to dope a forest and study the underlying doping mechanism. Homogenous coating and tube compaction emerge as key factors for decreasing the forest resistivity. When all nanotubes are fully coated with MoO3 and packed, conduction channels are created both inside the nanotubes and on the outside oxide layer. This is supported by density functional theory calculations, which show a shift of the Fermi energy of the nanotubes and the conversion of the oxide into a layer of metallic character. MoO3 doping removes the need for chirality control during nanotube growth and represents a step forward toward the use of forests in next-generation electronics and in power cables or conductive polymers.

  19. Carbon Nanotube Based Molecular Electronics

    NASA Technical Reports Server (NTRS)

    Srivastava, Deepak; Saini, Subhash; Menon, Madhu

    1998-01-01

    Carbon nanotubes and the nanotube heterojunctions have recently emerged as excellent candidates for nanoscale molecular electronic device components. Experimental measurements on the conductivity, rectifying behavior and conductivity-chirality correlation have also been made. While quasi-one dimensional simple heterojunctions between nanotubes with different electronic behavior can be generated by introduction of a pair of heptagon-pentagon defects in an otherwise all hexagon graphene sheet. Other complex 3- and 4-point junctions may require other mechanisms. Structural stability as well as local electronic density of states of various nanotube junctions are investigated using a generalized tight-binding molecular dynamics (GDBMD) scheme that incorporates non-orthogonality of the orbitals. The junctions investigated include straight and small angle heterojunctions of various chiralities and diameters; as well as more complex 'T' and 'Y' junctions which do not always obey the usual pentagon-heptagon pair rule. The study of local density of states (LDOS) reveal many interesting features, most prominent among them being the defect-induced states in the gap. The proposed three and four pointjunctions are one of the smallest possible tunnel junctions made entirely of carbon atoms. Furthermore the electronic behavior of the nanotube based device components can be taylored by doping with group III-V elements such as B and N, and BN nanotubes as a wide band gap semiconductor has also been realized in experiments. Structural properties of heteroatomic nanotubes comprising C, B and N will be discussed.

  20. Defective boron nitride nanotubes: mechanical properties, electronic structures and failure behaviors

    NASA Astrophysics Data System (ADS)

    Wang, Huan; Ding, Ning; Zhao, Xian; Wu, Chi-Man Lawrence

    2018-03-01

    Due to their excellent physical and chemical characteristics, boron nitride nanotubes (BNNTs) are regarded as a complementary addition to carbon nanotubes. Pioneer studies have demonstrated that defects in carbon nanotubes are considered tools for tuning the physical properties of these materials. In the present work, investigation on the mechanical and electronic properties of pristine and defective BNNTs was performed using the density functional theory method. The analysis on the intrinsic strength, stiffness, and failure critical strain of different types of BNNTs was conducted systematically. The computing results showed that the intrinsic strength of BNNTs decreased linearly with the increased Stone-Wales (SW) defect density around the axis. The SW defect density along the axis played a minor role on the changing of mechanical properties of BNNTs. The BNNT with a B vacancy expressed higher intrinsic strength than that of the N vacancy model. The final failure of the pristine BNNTs was due to the fracture of the Type1 bonds under the mechanical strain. Defects like SW or vacancy are served as the initial break site of BNNTs. Applying strain or creating defects are both effective methods for reducing the band gap of BNNTs.

  1. High pressure Raman spectroscopy of single-walled carbon nanotubes: Effect of chemical environment on individual nanotubes and the nanotube bundle

    NASA Astrophysics Data System (ADS)

    Proctor, John E.; Halsall, Matthew P.; Ghandour, Ahmad; Dunstan, David J.

    2006-12-01

    The pressure-induced tangential mode Raman peak shifts for single-walled carbon nanotubes (SWNTs) have been studied using a variety of different solvents as hydrostatic pressure-transmitting media. The variation in the nanotube response to hydrostatic pressure with different pressure transmitting media is evidence that the common solvents used are able to penetrate the interstitial spaces in the nanotube bundle. With hexane, we find the surprising result that the individual nanotubes appear unaffected by hydrostatic pressures (i.e. a flat Raman response) up to 0.7 GPa. Qualitatively similar results have been obtained with butanol. Following the approach of Amer et al. [J. Chem. Phys. 121 (2004) 2752], we speculate that this is due to the inability of SWNTs to adsorb some solvents onto their surface at lower pressures. We also find that the role of cohesive energy density in the solvent nanotube interaction is more complex than previously thought.

  2. A review of functionalized carbon nanotubes and graphene for heavy metal adsorption from water: Preparation, application, and mechanism.

    PubMed

    Xu, Jiang; Cao, Zhen; Zhang, Yilin; Yuan, Zilin; Lou, Zimo; Xu, Xinhua; Wang, Xiangke

    2018-03-01

    Carbon-based nanomaterials, especially carbon nanotubes and graphene, have drawn wide attention in recent years as novel materials for environmental applications. Notably, the functionalized derivatives of carbon nanotubes and graphene with high surface area and adsorption sites are proposed to remove heavy metals via adsorption, addressing the pressing pollution of heavy metal. This critical revies assesses the recent development of various functionalized carbon nanotubes and graphene that are used to remove heavy metals from contaminated water, including the preparation and characterization methods of functionalized carbon nanotubes and graphene, their applications for heavy metal adsorption, effects of water chemistry on the adsorption capacity, and decontamination mechanism. Future research directions have also been proposed with the goal of further improving their adsorption performance, the feasibility of industrial applications, and better simulating adsorption mechanisms. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Ag2S/CdS/TiO2 Nanotube Array Films with High Photocurrent Density by Spotting Sample Method.

    PubMed

    Sun, Hong; Zhao, Peini; Zhang, Fanjun; Liu, Yuliang; Hao, Jingcheng

    2015-12-01

    Ag2S/CdS/TiO2 hybrid nanotube array films (Ag2S/CdS/TNTs) were prepared by selectively depositing a narrow-gap semiconductor-Ag2S (0.9 eV) quantum dots (QDs)-in the local domain of the CdS/TiO2 nanotube array films by spotting sample method (SSM). The improvement of sunlight absorption ability and photocurrent density of titanium dioxide (TiO2) nanotube array films (TNTs) which were obtained by anodic oxidation method was realized because of modifying semiconductor QDs. The CdS/TNTs, Ag2S/TNTs, and Ag2S/CdS/TNTs fabricated by uniformly depositing the QDs into the TNTs via the successive ionic layer adsorption and reaction (SILAR) method were synthesized, respectively. The X-ray powder diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray photoelectron spectrum (XPS) results demonstrated that the Ag2S/CdS/TNTs prepared by SSM and other films were successfully prepared. In comparison with the four films of TNTs, CdS/TNTs, Ag2S/TNTs, and Ag2S/CdS/TNTs by SILAR, the Ag2S/CdS/TNTs prepared by SSM showed much better absorption capability and the highest photocurrent density in UV-vis range (320~800 nm). The cycles of local deposition have great influence on their photoelectric properties. The photocurrent density of Ag2S/CdS/TNTs by SSM with optimum deposition cycles of 6 was about 37 times that of TNTs without modification, demonstrating their great prospective applications in solar energy utilization fields.

  4. Spontaneous and controlled-diameter synthesis of single-walled and few-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Inoue, Shuhei; Lojindarat, Supanat; Kawamoto, Takahiro; Matsumura, Yukihiko; Charinpanitkul, Tawatchai

    2018-05-01

    In this study, we explored the spontaneous and controlled-diameter growth of carbon nanotubes. We evaluated the effects of catalyst density, reduction time, and a number of catalyst coating on the substrate (for multi-walled carbon nanotubes) on the diameter of single-walled carbon nanotubes and the number of layers in few-walled carbon nanotubes. Increasing the catalyst density and reduction time increased the diameters of the carbon nanotubes, with the average diameter increasing from 1.05 nm to 1.86 nm for single-walled carbon nanotubes. Finally, we succeeded in synthesizing a significant double-walled carbon nanotube population of 24%.

  5. Graphene nanoribbons production from flat carbon nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Melo, W. S.; Guerini, S.; Diniz, E. M., E-mail: eduardo.diniz@ufma.br

    2015-11-14

    Graphene nanoribbons are of great interest for pure and applied sciences due to their unique properties which depend on the nanoribbon edges, as, for example, energy gap and antiferromagnetic coupling. Nevertheless, the synthesis of nanoribbons with well-defined edges remains a challenge. To collaborate with this subject, here we propose a new route for the production of graphene nanoribbons from flat carbon nanotubes filled with a one-dimensional chain of Fe atoms by first principles calculations based on density functional theory. Our results show that Fe-filled flat carbon nanotubes are energetically more stable than non flattened geometries. Also we find that bymore » hydrogenation or oxygenation of the most curved region of the Fe-filled flat armchair carbon nanotube, it occurred a spontaneous production of zigzag graphene nanoribbons which have metallic or semiconducting behavior depending on the edge and size of the graphene nanoribbon. Such findings can be used to create a new method of synthesis of regular-edge carbon nanoribbons.« less

  6. Toward the Limits of Uniformity of Mixed Metallicity SWCNT TFT Arrays with Spark-Synthesized and Surface-Density-Controlled Nanotube Networks.

    PubMed

    Kaskela, Antti; Mustonen, Kimmo; Laiho, Patrik; Ohno, Yutaka; Kauppinen, Esko I

    2015-12-30

    We report the fabrication of thin film transistors (TFTs) from networks of nonbundled single-walled carbon nanotubes with controlled surface densities. Individual nanotubes were synthesized by using a spark generator-based floating catalyst CVD process. High uniformity and the control of SWCNT surface density were realized by mixing of the SWCNT aerosol in a turbulent flow mixer and monitoring the online number concentration with a condensation particle counter at the reactor outlet in real time. The networks consist of predominantly nonbundled SWCNTs with diameters of 1.0-1.3 nm, mean length of 3.97 μm, and metallic to semiconducting tube ratio of 1:2. The ON/OFF ratio and charge carrier mobility of SWCNT TFTs were simultaneously optimized through fabrication of devices with SWCNT surface densities ranging from 0.36 to 1.8 μm(-2) and channel lengths and widths from 5 to 100 μm and from 100 to 500 μm, respectively. The density optimized TFTs exhibited excellent performance figures with charge carrier mobilities up to 100 cm(2) V(-1) s(-1) and ON/OFF current ratios exceeding 1 × 10(6), combined with high uniformity and more than 99% of devices working as theoretically expected.

  7. Non-covalent biofunctionalization of single-walled carbon nanotubes via biotin attachment by π-stacking interactions and pyrrole polymerization.

    PubMed

    Haddad, R; Cosnier, S; Maaref, A; Holzinger, M

    2009-12-01

    Single-walled carbon nanotubes were functionalized with biotin using either electropolymerization or formation of pi-stacking interactions for the construction of biosensors. Thanks to the high affinity of the avidin-biotin interactions, a biotinylated glucose oxidase (B-GOX) as a biomolecule model was immobilized on the biotinylated nanotubes. The influence of the biosensor configuration on their amperometric performances was investigated by changing the amount of nanotubes and the numbers of avidin/B-GOX layers. By increasing the amount of nanotube and avidin/B-GOX layers, both sensor setups show a perfect linear increase of immobilized enzymes reflecting a high reproducibility of our systems. The highest sensitivities (up to 5.2 mA M(-1) cm(-2)) and maximum current densities (up to 55 microA cm(-2)) were obtained using nanotube deposits modified by electrochemical coatings. In contrast, non-covalently functionalized biotin-nanotubes show a better permeability for the enzymatically generated hydrogen peroxide.

  8. Self-assembly of diphenylalanine backbone homologues and their combination with functionalized carbon nanotubes.

    PubMed

    Dinesh, Bhimareddy; Squillaci, Marco A; Ménard-Moyon, Cécilia; Samorì, Paolo; Bianco, Alberto

    2015-10-14

    The integration of carbon nanotubes (CNTs) into organized nanostructures is of great interest for applications in materials science and biomedicine. In this work we studied the self-assembly of β and γ homologues of diphenylalanine peptides under different solvent and pH conditions. We aimed to investigate the role of peptide backbone in tuning the formation of different types of nanostructures alone or in combination with carbon nanotubes. In spite of having the same side chain, β and γ peptides formed distinctively different nanofibers, a clear indication of the role played by the backbone homologation on the self-assembly. The variation of the pH allowed to transform the nanofibers into spherical structures. Moreover, the co-assembly of β and γ peptides with carbon nanotubes covalently functionalized with the same peptide generated unique dendritic assemblies. This comparative study on self-assembly using diphenylalanine backbone homologues and of the co-assembly with CNT covalent conjugates is the first example exploring the capacity of β and γ peptides to adopt precise nanostructures, particularly in combination with carbon nanotubes. The dendritic organization obtained by mixing carbon nanotubes and peptides might find interesting applications in tissue engineering and neuronal interfacing.

  9. Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes.

    PubMed

    López-Oyama, A B; Silva-Molina, R A; Ruíz-García, J; Gámez-Corrales, R; Guirado-López, R A

    2014-11-07

    We present a combined experimental and theoretical study to analyze the structure, electronic properties, and aggregation behavior of hydroxylated multiwalled carbon nanotubes (OH-MWCNT). Our MWCNTs have average diameters of ~2 nm, lengths of approximately 100-300 nm, and a hydroxyl surface coverage θ~0.1. When deposited on the air/water interface the OH-MWCNTs are partially soluble and the floating units interact and link with each other forming extended foam-like carbon networks. Surface pressure-area isotherms of the nanotube films are performed using the Langmuir balance method at different equilibration times. The films are transferred into a mica substrate and atomic force microscopy images show that the foam like structure is preserved and reveals fine details of their microstructure. Density functional theory calculations performed on model hydroxylated carbon nanotubes show that low energy atomic configurations are found when the OH groups form molecular islands on the nanotube's surface. This patchy behavior for the OH species is expected to produce nanotubes having reduced wettabilities, in line with experimental observations. OH doping yields nanotubes having small HOMO-LUMO energy gaps and generates a nanotube → OH direction for the charge transfer leading to the existence of more hole carriers in the structures. Our synthesized OH-MWCNTs might have promising applications.

  10. Adsorption of TCDD molecule onto CNTs and BNNTs: Ab initio van der Waals density-functional study

    NASA Astrophysics Data System (ADS)

    Darvish Ganji, M.; Alinezhad, H.; Soleymani, E.; Tajbakhsh, M.

    2015-03-01

    2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCCD) is one of the most dangerous compounds that infect the environment and hence its removal is crucial for safety in human life. In this work, we have investigated the interaction of TCDD with boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) by using the density functional theory (DFT) calculations. Our first-principles results have been validated by experiment and also other theoretical values for the similar system. The adsorption energies for TCDD molecule on the BNNTs and CNT are calculated. It was found that TCDD adsorption ability of BNNT is slightly stronger than that of CNT and TCDD molecule prefers to be adsorbed on BNNTs with molecular axis parallel to the tube axis. The results obtained indicate that TCDD is weakly bound to the outer surface of all the considered nanotubes and the obtained adsorption energy values and binding distance are typical for the physisorption. We also evaluated the influence of curvature and introduced defects on the TCDD adsorption ability of BNNTs. Furthermore, we have analyzed the electronic structure and charge population for the energetically most favorable complexes and the results indicate that no significant hybridization between the respective orbitals of the two entities was accomplished.

  11. Carbon nanotube filters

    NASA Astrophysics Data System (ADS)

    Srivastava, A.; Srivastava, O. N.; Talapatra, S.; Vajtai, R.; Ajayan, P. M.

    2004-09-01

    Over the past decade of nanotube research, a variety of organized nanotube architectures have been fabricated using chemical vapour deposition. The idea of using nanotube structures in separation technology has been proposed, but building macroscopic structures that have controlled geometric shapes, density and dimensions for specific applications still remains a challenge. Here we report the fabrication of freestanding monolithic uniform macroscopic hollow cylinders having radially aligned carbon nanotube walls, with diameters and lengths up to several centimetres. These cylindrical membranes are used as filters to demonstrate their utility in two important settings: the elimination of multiple components of heavy hydrocarbons from petroleum-a crucial step in post-distillation of crude oil-with a single-step filtering process, and the filtration of bacterial contaminants such as Escherichia coli or the nanometre-sized poliovirus (~25 nm) from water. These macro filters can be cleaned for repeated filtration through ultrasonication and autoclaving. The exceptional thermal and mechanical stability of nanotubes, and the high surface area, ease and cost-effective fabrication of the nanotube membranes may allow them to compete with ceramic- and polymer-based separation membranes used commercially.

  12. Carbon nanotube filters.

    PubMed

    Srivastava, A; Srivastava, O N; Talapatra, S; Vajtai, R; Ajayan, P M

    2004-09-01

    Over the past decade of nanotube research, a variety of organized nanotube architectures have been fabricated using chemical vapour deposition. The idea of using nanotube structures in separation technology has been proposed, but building macroscopic structures that have controlled geometric shapes, density and dimensions for specific applications still remains a challenge. Here we report the fabrication of freestanding monolithic uniform macroscopic hollow cylinders having radially aligned carbon nanotube walls, with diameters and lengths up to several centimetres. These cylindrical membranes are used as filters to demonstrate their utility in two important settings: the elimination of multiple components of heavy hydrocarbons from petroleum-a crucial step in post-distillation of crude oil-with a single-step filtering process, and the filtration of bacterial contaminants such as Escherichia coli or the nanometre-sized poliovirus ( approximately 25 nm) from water. These macro filters can be cleaned for repeated filtration through ultrasonication and autoclaving. The exceptional thermal and mechanical stability of nanotubes, and the high surface area, ease and cost-effective fabrication of the nanotube membranes may allow them to compete with ceramic- and polymer-based separation membranes used commercially.

  13. A selective iodide ion sensor electrode based on functionalized ZnO nanotubes.

    PubMed

    Ibupoto, Zafar Hussain; Khun, Kimleang; Willander, Magnus

    2013-02-04

    In this research work, ZnO nanotubes were fabricated on a gold coated glass substrate through chemical etching by the aqueous chemical growth method. For the first time a nanostructure-based iodide ion selective electrode was developed. The ZnO nanotubes were functionalized with miconazole ion exchanger and the electromotive force (EMF) was measured by the potentiometric method. The iodide ion sensor exhibited a linear response over a wide range of concentrations (1 × 10-6 to 1 × 10-1 M) and excellent sensitivity of -62 ± 1 mV/decade. The detection limit of the proposed sensor was found to be 5 × 10-7 M. The effects of pH, temperature, additive, plasticizer and stabilizer on the potential response of iodide ion selective electrode were also studied. The proposed iodide ion sensor demonstrated a fast response time of less than 5 s and high selectivity against common organic and the inorganic anions. All the obtained results revealed that the iodide ion sensor based on functionalized ZnO nanotubes may be used for the detection of iodide ion in environmental water samples, pharmaceutical products and other real samples.

  14. A Selective Iodide Ion Sensor Electrode Based on Functionalized ZnO Nanotubes

    PubMed Central

    Ibupoto, Zafar Hussain; Khun, Kimleang; Willander, Magnus

    2013-01-01

    In this research work, ZnO nanotubes were fabricated on a gold coated glass substrate through chemical etching by the aqueous chemical growth method. For the first time a nanostructure-based iodide ion selective electrode was developed. The ZnO nanotubes were functionalized with miconazole ion exchanger and the electromotive force (EMF) was measured by the potentiometric method. The iodide ion sensor exhibited a linear response over a wide range of concentrations (1 × 10−6 to 1 × 10−1 M) and excellent sensitivity of −62 ± 1 mV/decade. The detection limit of the proposed sensor was found to be 5 × 10−7 M. The effects of pH, temperature, additive, plasticizer and stabilizer on the potential response of iodide ion selective electrode were also studied. The proposed iodide ion sensor demonstrated a fast response time of less than 5 s and high selectivity against common organic and the inorganic anions. All the obtained results revealed that the iodide ion sensor based on functionalized ZnO nanotubes may be used for the detection of iodide ion in environmental water samples, pharmaceutical products and other real samples. PMID:23385412

  15. Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach

    NASA Astrophysics Data System (ADS)

    Ribeiro, M. S.; Pascoini, A. L.; Knupp, W. G.; Camps, I.

    2017-12-01

    Carbon nanotubes (CNTs) have important electronic, mechanical and optical properties. These features may be different when comparing a pristine nanotube with other presenting its surface functionalized. These changes can be explored in areas of research and application, such as construction of nanodevices that act as sensors and filters. Following this idea, in the current work, we present the results from a systematic study of CNT's surface functionalized with hydroxyl and carboxyl groups. Using the entropy as selection criterion, we filtered a library of 10k stochastically generated complexes for each functional concentration (5, 10, 15, 20 and 25%). The structurally related parameters (root-mean-square deviation, entropy, and volume/area) have a monotonic relationship with functionalization concentration. Differently, the electronic parameters (frontier molecular orbital energies, electronic gap, molecular hardness, and electrophilicity index) present and oscillatory behavior. For a set of concentrations, the nanotubes present spin polarized properties that can be used in spintronics.

  16. Low temperature hall effect investigation of conducting polymer-carbon nanotubes composite network.

    PubMed

    Bahrami, Afarin; Talib, Zainal Abidin; Yunus, Wan Mahmood Mat; Behzad, Kasra; M Abdi, Mahnaz; Din, Fasih Ud

    2012-11-14

    Polypyrrole (PPy) and polypyrrole-carboxylic functionalized multi wall carbon nanotube composites (PPy/f-MWCNT) were synthesized by in situ chemical oxidative polymerization of pyrrole on the carbon nanotubes (CNTs). The structure of the resulting complex nanotubes was characterized by transmission electron microscopy (TEM) and X-ray diffraction (XRD). The effects of f-MWCNT concentration on the electrical properties of the resulting composites were studied at temperatures between 100 K and 300 K. The Hall mobility and Hall coefficient of PPy and PPy/f-MWCNT composite samples with different concentrations of f-MWCNT were measured using the van der Pauw technique. The mobility decreased slightly with increasing temperature, while the conductivity was dominated by the gradually increasing carrier density.

  17. Nanotube resonator devices

    DOEpatents

    Jensen, Kenneth J; Zettl, Alexander K; Weldon, Jeffrey A

    2014-05-06

    A fully-functional radio receiver fabricated from a single nanotube is being disclosed. Simultaneously, a single nanotube can perform the functions of all major components of a radio: antenna, tunable band-pass filter, amplifier, and demodulator. A DC voltage source, as supplied by a battery, can power the radio. Using carrier waves in the commercially relevant 40-400 MHz range and both frequency and amplitude modulation techniques, successful music and voice reception has been demonstrated. Also disclosed are a radio transmitter and a mass sensor using a nanotube resonator device.

  18. Carbohydrate conjugation through microwave-assisted functionalization of single-walled carbon nanotubes using perfluorophenyl azides.

    PubMed

    Kong, Na; Shimpi, Manishkumar R; Ramström, Olof; Yan, Mingdi

    2015-03-20

    Carbohydrate-functionalized single-walled carbon nanotubes (SWNTs) were synthesized using microwave-assisted reaction of perfluorophenyl azide with the nanotubes. The results showed that microwave radiation provides a rapid and effective means to covalently attach carbohydrates to SWNTs, producing carbohydrate-SWNT conjugates for biorecognition. The carbohydrate-functionalized SWNTs were furthermore shown to interact specifically with cognate carbohydrate-specific proteins (lectins), resulting in predicted recognition patterns. The carbohydrate-presenting SWNTs constitute a new platform for sensitive protein- or cell recognition, which pave the way for glycoconjugated carbon nanomaterials in biorecognition applications. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Influence of acid functionalization on the cardio-pulmonary toxicity of carbon nanotubes and carbon black in mice

    EPA Science Inventory

    Engineered carbon nanotubes are being developed for a wide range of industrial and medical applications. Because of their unique properties, nanotubes can impose potentially toxic effects, particularly if they have been modified to express functionally reactive chemical groups o...

  20. Functionalization of Carbon Nanotubes using Atomic Hydrogen

    NASA Technical Reports Server (NTRS)

    Khare, Bishun N.; Cassell, Alan M.; Nguyen, Cattien V.; Meyyappan, M.; Han, Jie; Arnold, Jim (Technical Monitor)

    2001-01-01

    We have investigated the irradiation of multi walled and single walled carbon nanotubes (SWNTs) with atomic hydrogen. After irradiating the SWNT sample, a band at 2940/cm (3.4 microns) that is characteristic of the C-H stretching mode is observed using Fourier transform infrared (FTIR) spectroscopy. Additional confirmation of SWNT functionalization is tested by irradiating with atomic deuterium. A weak band in the region 1940/cm (5.2 micron) to 2450/cm (4.1 micron) corresponding to C-D stretching mode is also observed in the FTIR spectrum. This technique provides a clean gas phase process for the functionalization of SWNTs, which could lead to further chemical manipulation and/or the tuning of the electronic properties of SWNTs for nanodevice applications.

  1. Progress toward Making Epoxy/Carbon-Nanotube Composites

    NASA Technical Reports Server (NTRS)

    Tiano, Thomas; Roylance, Margaret; Gassner, John; Kyle, William

    2008-01-01

    A modicum of progress has been made in an effort to exploit single-walled carbon nanotubes as fibers in epoxy-matrix/fiber composite materials. Two main obstacles to such use of carbon nanotubes are the following: (1) bare nanotubes are not soluble in epoxy resins and so they tend to agglomerate instead of becoming dispersed as desired; and (2) because of lack of affinity between nanotubes and epoxy matrices, there is insufficient transfer of mechanical loads between the nanotubes and the matrices. Part of the effort reported here was oriented toward (1) functionalization of single-walled carbon nanotubes with methyl methacrylate (MMA) to increase their dispersability in epoxy resins and increase transfer of mechanical loads and (2) ultrasonic dispersion of the functionalized nanotubes in tetrahydrofuran, which was used as an auxiliary solvent to aid in dispersing the functionalized nanotubes into a epoxy resin. In another part of this effort, poly(styrene sulfonic acid) was used as the dispersant and water as the auxiliary solvent. In one experiment, the strength of composite of epoxy with MMA-functionalized-nanotubes was found to be 29 percent greater than that of a similar composite of epoxy with the same proportion of untreated nanotubes.

  2. Computational investigation of single-wall carbon nanotube functionalized with palladium nanoclusters as hydrogen sulfide gas sensor

    NASA Astrophysics Data System (ADS)

    Bagherzadeh-Nobari, S.; Hosseini-Istadeh, K.; Kalantarinejad, R.; Elahi, S. M.; Shokri, A. A.

    2018-03-01

    Our aim is to study theoretically, the sensitivity of a hydrogen sulfide gas sensor, with regard to electrical conductance behavior. Our senor consists of a semiconductor single-wall carbon nanotube (SWCNT), functionalized with palladium nanoclusters, sandwiched between two gold electrodes. Initially, we have computed the optimized structure of the sensor, via molecular dynamic simulations. Then by using non-equilibrium Green's function method, combined with density functional theory, the electronic and transport properties of the sensor were calculated, and compared before and after adsorption of H2S gas, at different bias voltages. The highest sensitivity is achieved at 40 mV bias voltage. In this bias voltage, H2S gas adsorption causes a significant decrease of current, because as a result of charge transfer from the CNT and palladium nanoclusters, to H2S gas, majority carriers (electrons) decrease. The results show that CNT decorated with palladium nanoclusters can be a promising candidate in gas-sensorics.

  3. Interfacial adsorption and surfactant release characteristics of magnetically functionalized halloysite nanotubes for responsive emulsions.

    PubMed

    Owoseni, Olasehinde; Nyankson, Emmanuel; Zhang, Yueheng; Adams, Daniel J; He, Jibao; Spinu, Leonard; McPherson, Gary L; Bose, Arijit; Gupta, Ram B; John, Vijay T

    2016-02-01

    Magnetically responsive oil-in-water emulsions are effectively stabilized by a halloysite nanotube supported superparamagnetic iron oxide nanoparticle system. The attachment of the magnetically functionalized halloysite nanotubes at the oil-water interface imparts magnetic responsiveness to the emulsion and provides a steric barrier to droplet coalescence leading to emulsions that are stabilized for extended periods. Interfacial structure characterization by cryogenic scanning electron microscopy reveals that the nanotubes attach at the oil-water interface in a side on-orientation. The tubular structure of the nanotubes is exploited for the encapsulation and release of surfactant species that are typical of oil spill dispersants such as dioctyl sulfosuccinate sodium salt and polyoxyethylene (20) sorbitan monooleate. The magnetically responsive halloysite nanotubes anchor to the oil-water interface stabilizing the interface and releasing the surfactants resulting in reduction in the oil-water interfacial tension. The synergistic adsorption of the nanotubes and the released surfactants at the oil-water interface results in oil emulsification into very small droplets (less than 20μm). The synergy of the unique nanotubular morphology and interfacial activity of halloysite with the magnetic properties of iron oxide nanoparticles has potential applications in oil spill dispersion, magnetic mobilization and detection using magnetic fields. Copyright © 2015 Elsevier Inc. All rights reserved.

  4. Ultrahigh-Energy Density Lithium-Ion Cable Battery Based on the Carbon-Nanotube Woven Macrofilms.

    PubMed

    Wu, Ziping; Liu, Kaixi; Lv, Chao; Zhong, Shengwen; Wang, Qinghui; Liu, Ting; Liu, Xianbin; Yin, Yanhong; Hu, Yingyan; Wei, Di; Liu, Zhongfan

    2018-05-01

    Moore's law predicts the performance of integrated circuit doubles every two years, lasting for more than five decades. However, the improvements of the performance of energy density in batteries lag far behind that. In addition, the poor flexibility, insufficient-energy density, and complexity of incorporation into wearable electronics remain considerable challenges for current battery technology. Herein, a lithium-ion cable battery is invented, which is insensitive to deformation due to its use of carbon nanotube (CNT) woven macrofilms as the charge collectors. An ultrahigh-tap density of 10 mg cm -2 of the electrodes can be obtained, which leads to an extremely high-energy density of 215 mWh cm -3 . The value is approximately seven times than that of the highest performance reported previously. In addition, the battery displays very stable rate performance and lower internal resistance than conventional lithium-ion batteries using metal charge collectors. Moreover, it demonstrates excellent convenience for connecting electronics as a new strategy is applied, in which both electrodes can be integrated into one end by a CNT macrorope. Such an ultrahigh-energy density lithium-ion cable battery provides a feasible way to power wearable electronics with commercial viability. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Photovoltaic devices based on high density boron-doped single-walled carbon nanotube/n-Si heterojunctions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Saini, Viney; Li, Zhongrui; Bourdo, Shawn

    2011-01-13

    A simple and easily processible photovoltaic device has been developed based on borondoped single-walled carbon nanotubes (B-SWNTs) and n-type silicon (n-Si) heterojunctions. The single-walled carbon nanotubes (SWNTs) were substitutionally doped with boron atoms by thermal annealing, in the presence of B 2O 3. The samples used for these studies were characterized by Raman spectroscopy, thermal gravimetric analysis (TGA), transmission electron microscopy (TEM), and x-ray photoelectron spectroscopy (XPS). The fully functional solar cell devices were fabricated by airbrush deposition that generated uniform B-SWNT films on top of the n-Si substrates. The carbon nanotube films acted as exciton-generation sites, charge collection andmore » transportation, while the heterojunctions formed between B-SWNTs and n-Si acted as charge dissociation centers. The current-voltage characteristics in the absence of light and under illumination, as well as optical transmittance spectrum are reported here. It should be noted that the device fabrication process can be made amenable to scalability by depositing direct and uniform films using airbrushing, inkjet printing, or spin-coating techniques.« less

  6. Growing Carbon Nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    None

    In situ transmission electron microscope (TEM) video (accelerated 10 times) of nucleation and self-organization of a high-density carbon nanotube network from catalytic iron nanoparticles, forming a vertically aligned forest.

  7. Carbon nanotube-ceramic nanocomposites: Synthesis and characterization

    NASA Astrophysics Data System (ADS)

    Clark, Michael David

    Ceramic materials are widely used in modern society for a variety of applications including fuel cell electrolytes, bio-medical implants, and jet turbines. However, ceramics are inherently brittle making them excellent candidates for mechanical reinforcement. In this work, the feasibility of dispersing multi-walled carbon nanotubes into a silicon carbide matrix for mechanical property enhancement is explored. Prior to dispersing, nanotubes were purified using an optimized, three step methodology that incorporates oxidative treatment, acid sonication, and thermal annealing rendering near-superhydrophobic behavior in synthesized thin films. Alkyl functionalized nanotube dispersability was characterized in various solvents. Dispersability was contingent on fostering polar interactions between the functionalized nanotubes and solvent despite the purely dispersive nature of the aliphatic chains. Interpretation of these results yielded values of 45.6 +/- 1.2, 0.78 +/- 0.04, and 2 4 +/- 0.9 mJ/m2 for the Lifshitz-van der Waals, electron acceptor and electron donor surface energy components respectively. Aqueous nanotube dispersions were prepared using a number of surfactants to examine surfactant concentration and pH effects on nanotube dispersability. Increasing surfactant concentrations resulted in a solubility plateau, which was independent of the surfactant's critical micelle concentration. Deviations from neutral pH demonstrated negligible influence on non-ionic surfactant adsorption while, ionic surfactants showed substantial pH dependent behavior. These results were explained in the context of nanotube surface ionization and Debye length variation. Successful MWNT dispersion into a silicon carbide based matrix is reported by in-situ ceramic formation using two routes; sol-gel chemistry and pre-ceramic polymeric precursor workup. For the former, nanotube dispersion was assisted by PluronicRTM surfactants. Pyrolytic treatment and consolidation of formed powders

  8. CoMn2O4-supported functionalized carbon nanotube: efficient catalyst for oxygen reduction in microbial fuel cells

    NASA Astrophysics Data System (ADS)

    Zhu, Nengwu; Lu, Yu; Liu, Bowen; Zhang, Taiping; Huang, Jianjian; Shi, Chaohong; Wu, Pingxiao; Dang, Zhi; Wang, Ruixin

    2017-10-01

    Recently, the synthesis of nonprecious metal catalysts with low cost and high oxygen reduction reaction (ORR) efficiency is paid much attention in field of microbial fuel cells (MFCs). Transition metal oxides (AMn2O4, A = Co、Ni, and Zn) supported on carbon materials such as graphene and carbon nanotube exhibit stronger electroconductivity and more active sites comparing to bare AMn2O4. Herein, we demonstrate an easy operating Hummer's method to functionalize carbon nanotubes (CNTs) with poly (diallyldimethylammonium chloride) in order to achieve effective loading of CoMn2O4 nanoparticles, named CoMn2O4/PDDA-CNTs (CMODT). After solvothermal treatment, nanoscale CoMn2O4 particles ( 80 nm) were successfully attached on the noncovalent functionalized carbon nanotube. Results show that such composites possess an outstanding electrocatalytic activity towards ORR comparable to the commercial Pt/C catalyst in neutral media. Electrochemical detections as cyclic voltammogram (CV) and rotating ring-disk electrode tests (RRDE) showed that the potential of oxygen reduction peak of 30% CMODT was at - 0.3 V (vs Ag/AgCl), onset potential was at + 0.4 V. Among them, 30% CMODT composite appeared the best candidate of oxygen reduction via 3.9 electron transfer pathway. When 30% CMODT composite was utilized as cathode catalyst in air cathode MFC, the reactor obtained 1020 mW m-2 of the highest maximum power density and 0.781 V of open circuit voltage. The excellent activity and low cost (0.2 g-1) of the hybrid materials demonstrate the potential of transition metal oxide/carbon as effective cathode ORR catalyst for microbial fuel cells. [Figure not available: see fulltext.

  9. Elastomer Reinforced with Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Hudson, Jared L.; Krishnamoorti, Ramanan

    2009-01-01

    Elastomers are reinforced with functionalized, single-walled carbon nanotubes (SWNTs) giving them high-breaking strain levels and low densities. Cross-linked elastomers are prepared using amine-terminated, poly(dimethylsiloxane) (PDMS), with an average molecular weight of 5,000 daltons, and a functionalized SWNT. Cross-link densities, estimated on the basis of swelling data in toluene (a dispersing solvent) indicated that the polymer underwent cross-linking at the ends of the chains. This thermally initiated cross-linking was found to occur only in the presence of the aryl alcohol functionalized SWNTs. The cross-link could have been via a hydrogen-bonding mechanism between the amine and the free hydroxyl group, or via attack of the amine on the ester linage to form an amide. Tensile properties examined at room temperature indicate a three-fold increase in the tensile modulus of the elastomer, with rupture and failure of the elastomer occurring at a strain of 6.5.

  10. FeNi nanotubes: perspective tool for targeted delivery

    NASA Astrophysics Data System (ADS)

    Kaniukov, Egor; Shumskaya, Alena; Yakimchuk, Dzmitry; Kozlovskiy, Artem; Korolkov, Ilya; Ibragimova, Milana; Zdorovets, Maxim; Kadyrzhanov, Kairat; Rusakov, Vyacheslav; Fadeev, Maxim; Lobko, Eugenia; Saunina, Kristina; Nikolaevich, Larisa

    2018-05-01

    Targeted delivery of drugs and proteins by magnetic field is a promising method to treat cancer that reduces undesired systemic toxicity of drugs. In this method, the therapeutic agent is attached through links to functional groups with magnetic nanostructure and injected into the blood to be transported to the problem area. To provide a local effect of drug treatment, nanostructures are concentrated and fixed in the selected area by the external magnetic field (magnet). After the exposure, carriers are removed from the circulatory system by magnetic field. In this study, Fe20Ni80 nanotubes are considered as carriers for targeted delivery of drugs and proteins. A simple synthesis method is proposed to form these structures by electrodeposition in PET template pores, and structural and magnetic properties are studied in detail. Nanotubes have polycrystalline walls providing mechanical strength of carriers and magnetic anisotropy that allow controlling the nanostructure movement under the exposure of by magnetic field. Moreover, potential advantages of magnetic nanotubes are discussed in comparison with other carrier types. Most sufficient of them is predictable behavior in magnetic field due to the absence of magnetic core, low specific density that allows floating in biological media, and large specific surface area providing the attachment of a larger number of payloads for the targeted delivery. A method of coating nanotube surfaces with PMMA is proposed to exclude possible negative impact of the carrier material and to form functional bonds for the payload connection. Cytotoxicity studies of coated and uncoated nanotubes are carried out to understand their influence on the biological media.

  11. Biscrolling nanotube sheets and functional guests into yarns

    NASA Astrophysics Data System (ADS)

    Baughman, Ray

    2011-03-01

    Multifunctional applications of textiles have been limited by the inability to spin important materials into yarns. Generically applicable methods are demonstrated for producing weavable yarns comprising up to 95 wt % of otherwise unspinnable particulate or nanofiber powders that remain highly functional. Scrolled 50 nm thick carbon nanotube sheets confine these powders in the galleries of irregular scroll sacks, whose observed complex structures are related to twist-dependent extension of Archimedean spirals, Fermat spirals, or spiral pairs into scrolls. The strength and electronic connectivity of a small weight fraction of scrolled carbon nanotube sheet enables yarn weaving, sewing, knotting, braiding, and charge collection. This technology is used to make yarns of superconductors, Li-ion battery materials, graphene ribbons, catalytic nanofibers for fuel cells, and Ti O2 for photocatalysis. Work done in collaboration with Shaoli Fang, Xavier Lepro-Chavez, Chihye Lewis, Raquel Ovalle-Robles, Javier Carratero-Gonzalez, Elisabet Castillo-Martinez, Mikhail Kozlov, Jiyoung Oh, Neema Rawat, Carter Haines, Mohammed Haque, Vaishnavi Aare, Stephanie Stoughton, Anvar Zakhidov, and Ray Baughman, The University of Texas at Dallas / Alan G. MacDiarmid NanoTech Institute.

  12. Structural and electronic properties of chiral single-wall copper nanotubes

    NASA Astrophysics Data System (ADS)

    Duan, YingNi; Zhang, JianMin; Xu, KeWei

    2014-04-01

    The structural, energetic and electronic properties of chiral ( n, m) (3⩽ n⩽6, n/2⩽ m⩽ n) single-wall copper nanotubes (CuNTs) have been investigated by using projector-augmented wave method based on density-functional theory. The (4, 3) CuNT is energetically stable and should be observed experimentally in both free-standing and tip-suspended conditions, whereas the (5, 5) and (6, 4) CuNTs should be observed in free-standing and tip-suspended conditions, respectively. The number of conductance channels in the CuNTs does not always correspond to the number of atomic strands comprising the nanotube. Charge density contours show that there is an enhanced interatomic interaction in CuNTs compared with Cu bulk. Current transporting states display different periods and chirality, the combined effects of which lead to weaker chiral currents on CuNTs.

  13. Phototransformation-Induced Aggregation of Functionalized Single-Walled Carbon Nanotubes: The Importance of Amorphous Carbon

    EPA Science Inventory

    Single-walled carbon nanotubes (SWCNTs) with proper functionalization are desirable for applications that require dispersion in aqueous and biological environments, and functionalized SWCNTs also serve as building blocks for conjugation with specific molecules in these applicatio...

  14. Rapid prototyping of three-dimensional microstructures from multiwalled carbon nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hung, W.H.; Kumar, Rajay; Bushmaker, Adam

    The authors report a method for creating three-dimensional carbon nanotube structures, whereby a focused laser beam is used to selectively burn local regions of a dense forest of multiwalled carbon nanotubes. Raman spectroscopy and scanning electron microscopy are used to quantify the threshold for laser burnout and depth of burnout. The minimum power density for burning carbon nanotubes in air is found to be 244 {mu}W/{mu}m{sup 2}. We create various three-dimensional patterns using this method, illustrating its potential use for the rapid prototyping of carbon nanotube microstructures. Undercut profiles, changes in nanotube density, and nanoparticle formation are observed after lasermore » surface treatment and provide insight into the dynamic process of the burnout mechanism.« less

  15. Targeted self-assembly of functionalized carbon nanotubes on tumors

    DOEpatents

    Scheinberg, David A.; McDevitt, Michael R.; Villa, Carlos H.; Mulvey, J. Justin

    2018-05-22

    Provided herein are methods for delivering a molecule in situ to a cell and for treating a cancer via the in situ delivery. The methods comprise contacting or administering to the cell, as two separate components, a morpholino oligonucleotide comprising a targeting moiety followed by a single wall nanotube construct comprising second morpholino oligonucleotides complementary to the first morpholino oligonucleotides and one or both of a therapeutic or diagnostic payload molecule linked to the single wall nanotube construct. Upon self-assembly of a single wall nanotube complex via hybridization of the first morpholino and second complementary morpholino oligonucleotides at the cell, the payload molecule is delivered. Also provided is the two component self-assembly single wall nanotube system and the single wall nanotube construct comprising the second component.

  16. Mechanics of Carbon Nanotubes and their Polymer Composites

    NASA Technical Reports Server (NTRS)

    Wei, Chenyu; Cho, K. J.; Srivastava, Deepak; Tang, Harry (Technical Monitor)

    2002-01-01

    Contents include the folloving: carbon nanotube (CNT): structures, application of carbon nanotubes, simulation method, Elastic properties of carbon nanotubes, yield strain of CNT, yielding under tensile stress, yielding: strain-rate and temperature dependence, yield strain under tension, yielding at realistic conditions, nano fibers, polymer CNT composite, force field, density dependency on temperature, diffusion coefficients, young modulus, and conclusions.

  17. Visualization of electronic density

    DOE PAGES

    Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; ...

    2015-04-22

    An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

  18. Single-step electrochemical functionalization of double-walled carbon nanotube (DWCNT) membranes and the demonstration of ionic rectification

    PubMed Central

    2013-01-01

    Carbon nanotube (CNT) membranes allow the mimicking of natural ion channels for applications in drug delivery and chemical separation. Double-walled carbon nanotube membranes were simply functionalized with dye in a single step instead of the previous two-step functionalization. Non-faradic electrochemical impedance spectra indicated that the functionalized gatekeeper by single-step modification can be actuated to mimic the protein channel under bias. This functional chemistry was proven by a highly efficient ion rectification, wherein the highest experimental rectification factor of ferricyanide was up to 14.4. One-step functionalization by electrooxidation of amine provides a simple and promising functionalization chemistry for the application of CNT membranes. PMID:23758999

  19. Structure and dynamics of water inside endohedrally functionalized carbon nanotubes.

    PubMed

    Paul, Sanjib; Abi, T G; Taraphder, Srabani

    2014-05-14

    We have carried out classical molecular dynamics simulations on the formation of extended water chains inside single-walled carbon nanotubes (SWCNTs) in water in the presence of selected functional groups covalently attached to the inner wall of the tube. Analogues of polar amino acid sidechains have been chosen to carry out the endohedral functionalization of SWCNTs. Our results show a spontaneous and asymmetric filling of the nanotube with dynamical water chains in all the cases studied. The presence of Asp- and Glu-like sidechains is found to result in the formation of well-ordered water chains across the tube having the maximum number of water molecules being retained within the core with the largest residence times. The presence of methyl or methylene groups along the suspended chain is observed to disrupt the formation of water chains with higher length and/or longer residence times. The importance of hydrogen bonding in forming these water chains is assessed in terms of the relaxations of different hydrogen bond correlation functions. For a given dimension of the hydrophobic nanopore, we thus obtain a scale comparing the ability of carboxylic, alcohol, and imidazole groups in controlling the structure and dynamics of water in it. Our results also suggest that SWCNTs of varying lengths, endohedrally functionalized with Asp- and Glu-like sidechains, may be used as design templates in CNT-based water storage devices.

  20. Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    López-Oyama, A. B.; Silva-Molina, R. A.; Ruíz-García, J.

    2014-11-07

    We present a combined experimental and theoretical study to analyze the structure, electronic properties, and aggregation behavior of hydroxylated multiwalled carbon nanotubes (OH–MWCNT). Our MWCNTs have average diameters of ∼2 nm, lengths of approximately 100–300 nm, and a hydroxyl surface coverage θ∼0.1. When deposited on the air/water interface the OH–MWCNTs are partially soluble and the floating units interact and link with each other forming extended foam-like carbon networks. Surface pressure-area isotherms of the nanotube films are performed using the Langmuir balance method at different equilibration times. The films are transferred into a mica substrate and atomic force microscopy images showmore » that the foam like structure is preserved and reveals fine details of their microstructure. Density functional theory calculations performed on model hydroxylated carbon nanotubes show that low energy atomic configurations are found when the OH groups form molecular islands on the nanotube's surface. This patchy behavior for the OH species is expected to produce nanotubes having reduced wettabilities, in line with experimental observations. OH doping yields nanotubes having small HOMO–LUMO energy gaps and generates a nanotube → OH direction for the charge transfer leading to the existence of more hole carriers in the structures. Our synthesized OH–MWCNTs might have promising applications.« less

  1. Excited State Dynamics in Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Miyamoto, Yoshiyuki

    2004-03-01

    Carbon nanotube, one of the most promising materials for nano-technology, still suffers from its imperfection in crystalline structure that will make performance of nanotube behind theoretical limit. From the first-principles simulations, I propose efficient methods to overcome the imperfection. I show that photo-induced ion dynamics can (1) identify defects in nanotubes, (2) stabilize defected nanotubes, and (3) purify contaminated nanotubes. All of these methods can be alternative to conventional heat treatments and will be important techniques for realizing nanotube-devices. Ion dynamics under electronic excitation has been simulated with use of the computer code FPSEID (First-Principles Simulation tool for Electron Ion Dynamics) [1], which combines the time-dependent density functional method [2] to classical molecular dynamics. This very challenging approach is time-consuming but can automatically treat the level alternation of differently occupied states, and can observe initiation of non-adiabatic decay of excitation. The time-dependent Kohn-Sham equation has been solved by using the Suzuki-Trotter split operator method [3], which is a numerically stable method being suitable for plane wave basis, non-local pseudopotentials, and parallel computing. This work has been done in collaboration with Prof. Angel Rubio, Prof. David Tomanek, Dr. Savas Berber and Mina Yoon. Most of present calculations have been done by using the SX5 Vector-Parallel system in the NEC Fuchu-plant, and the Earth Simulator in Yokohama Japan. [1] O. Sugino and Y. Miyamoto, Phys. Rev. B59, 2579 (1999); ibid, B66 089901(E) (2001) [2] E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). [3] M. Suzuki, J. Phys. Soc. Jpn. 61, L3015 (1992).

  2. Chemistry of carbon nanomaterials: Uses of lithium nanotube salts in organic syntheses and functionalization of graphite

    NASA Astrophysics Data System (ADS)

    Chattopadhyay, Jayanta

    The effective utilization of carbon nanomaterials, such as single-walled carbon nanotubes (SWNTs) and graphite, has been hindered due to difficulties (poor solubility, poly-dispersity) in processing. Therefore, a high degree of sidewall functionalization, either covalent or non-covalent, is often required to overcome these difficulties as the functionalized nanomaterials exhibit better solubility (either in organic solvents or in water), dispersity, manipulation, and processibility. This thesis presents a series of convenient and efficient organic synthetic routes to functionalize carbon nanomaterials. Carbon nanotube salts, prepared by treating SWNTs with lithium in liquid ammonia, react readily with aryl halides to yield aryl-functionalized SWNTs. These arylated SWNTs are soluble in methanol and water upon treatment with oleum. Similarly, SWNTs can be covalently functionalized by different heteroatoms (nitrogen, oxygen, and sulfur). Using the reductive alkylation approach, a synthetic scheme is designed to prepare long chain carboxylic acid functionalized SWNTs [SWNTs-(RCOOH)] that can react with (1) amine-terminated polyethylene glycol (PEG) chains to yield water-soluble biocompatible PEGylated SWNTs that are likely to be useful in a variety of biomedical applications; (2) polyethyleneimine (PEI) to prepare a SWNTs-PEI based adsorbent material that shows a four-fold improvement in the adsorption capacity of carbon dioxide over commonly used materials, making it useful for regenerable carbon dioxide removal in spaceflight; (3) chemically modified SWNTs-(RCOOH) to permit covalent bonding to the nylon matrix, thus allowing the formation of nylon 6,10 and nylon 6,10/SWNTs-(RCOOH) nanocomposites. Furthermore, we find that the lithium salts of carbon nanotubes serve as a source of electrons to induce polymerization of simple alkenes and alkynes onto the surface of carbon nanotubes. In the presence of sulfide/disulfide bonds, SWNT salts can initiate the single electron

  3. Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes

    PubMed Central

    Khan, Mohammad Irfan; Tyagi, Neha; Swaroop Khare, Purnima

    2014-01-01

    The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). The structural stability has been analyzed in terms of minimum ground state total energy, binding, and formation energy. As an effect of Mn doping (1–4 atoms), all the GaN nanotubes taken into consideration show semiconducting to metallic transition first and after certain level of Mn doping changes its trend. PMID:24707225

  4. Environmental Electrometry with Luminescent Carbon Nanotubes.

    PubMed

    Noé, Jonathan C; Nutz, Manuel; Reschauer, Jonathan; Morell, Nicolas; Tsioutsios, Ioannis; Reserbat-Plantey, Antoine; Watanabe, Kenji; Taniguchi, Takashi; Bachtold, Adrian; Högele, Alexander

    2018-06-25

    We demonstrate that localized excitons in luminescent carbon nanotubes can be utilized to study electrostatic fluctuations in the nanotube environment with sensitivity down to the elementary charge. By monitoring the temporal evolution of the cryogenic photoluminescence from individual carbon nanotubes grown on silicon oxide and hexagonal boron nitride, we characterize the dynamics of charge trap defects for both dielectric supports. We find a one order of magnitude reduction in the photoluminescence spectral wandering for nanotubes on extended atomically flat terraces of hexagonal boron nitride. For nanotubes on hexagonal boron nitride with pronounced spectral fluctuations, our analysis suggests proximity to terrace ridges where charge fluctuators agglomerate to exhibit areal densities exceeding those of silicon oxide. Our results establish carbon nanotubes as sensitive probes of environmental charge fluctuations and highlight their potential for applications in electrometric nanodevices with all-optical readout.

  5. Iodine doped carbon nanotube cables exceeding specific electrical conductivity of metals

    PubMed Central

    Zhao, Yao; Wei, Jinquan; Vajtai, Robert; Ajayan, Pulickel M.; Barrera, Enrique V.

    2011-01-01

    Creating highly electrically conducting cables from macroscopic aggregates of carbon nanotubes, to replace metallic wires, is still a dream. Here we report the fabrication of iodine-doped, double-walled nanotube cables having electrical resistivity reaching ∼10−7 Ω.m. Due to the low density, their specific conductivity (conductivity/weight) is higher than copper and aluminum and is only just below that of the highest specific conductivity metal, sodium. The cables exhibit high current-carrying capacity of 104∼105 A/cm2 and can be joined together into arbitrary length and diameter, without degradation of their electrical properties. The application of such nanotube cables is demonstrated by partly replacing metal wires in a household light bulb circuit. The conductivity variation as a function of temperature for the cables is five times smaller than that for copper. The high conductivity nanotube cables could find a range of applications, from low dimensional interconnects to transmission lines. PMID:22355602

  6. Measurement of carbon nanotube microstructure relative density by optical attenuation and observation of size-dependent variations.

    PubMed

    Park, Sei Jin; Schmidt, Aaron J; Bedewy, Mostafa; Hart, A John

    2013-07-21

    Engineering the density of carbon nanotube (CNT) forest microstructures is vital to applications such as electrical interconnects, micro-contact probes, and thermal interface materials. For CNT forests on centimeter-scale substrates, weight and volume can be used to calculate density. However, this is not suitable for smaller samples, including individual microstructures, and moreover does not enable mapping of spatial density variations within the forest. We demonstrate that the relative mass density of individual CNT microstructures can be measured by optical attenuation, with spatial resolution equaling the size of the focused spot. For this, a custom optical setup was built to measure the transmission of a focused laser beam through CNT microstructures. The transmittance was correlated with the thickness of the CNT microstructures by Beer-Lambert-Bouguer law to calculate the attenuation coefficient. We reveal that the density of CNT microstructures grown by CVD can depend on their size, and that the overall density of arrays of microstructures is affected significantly by run-to-run process variations. Further, we use the technique to quantify the change in CNT microstructure density due to capillary densification. This is a useful and accessible metrology technique for CNTs in future microfabrication processes, and will enable direct correlation of density to important properties such as stiffness and electrical conductivity.

  7. Quantum Chemistry Study of Cycloaddition Pathways for the Reaction of o-Benzyne with Fullerenes and Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Jaffe, Richard; Han, Jie; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Functionalization of fullerenes via the [2+2] cycloaddition reaction with o-benzyne has been demonstrated in the laboratory. In contrast, [2+4) cycloaddition products are formed when benzyne reacts with planar polycyclic aromatic hydrocarbons. Using density functional theory (DFT) calculations with Becke's hybrid functional and small contracted gaussian basis sets, we are able to reproduce these product preferences. The objective of this work is to explore the functionalization of carbon nanotubes. We have studied o-benzyne cycloaddition products with a [14,0] single-walled nanotube. We find both the [2+2] and [2+4] adducts to be stable, with the latter product being somewhat favored.

  8. Spectral function of few electrons in quantum wires and carbon nanotubes as a signature of Wigner localization

    NASA Astrophysics Data System (ADS)

    Secchi, Andrea; Rontani, Massimo

    2012-03-01

    We demonstrate that the profile of the space-resolved spectral function at finite temperature provides a signature of Wigner localization for electrons in quantum wires and semiconducting carbon nanotubes. Our numerical evidence is based on the exact diagonalization of the microscopic Hamiltonian of few particles interacting in gate-defined quantum dots. The minimal temperature required to suppress residual exchange effects in the spectral function image of (nanotubes) quantum wires lies in the (sub)kelvin range.

  9. TiS2 and ZrS2 single- and double-wall nanotubes: first-principles study.

    PubMed

    Bandura, Andrei V; Evarestov, Robert A

    2014-02-15

    Hybrid density functional theory has been applied for investigations of the electronic and atomic structure of bulk phases, nanolayers, and nanotubes based on titanium and zirconium disulfides. Calculations have been performed on the basis of the localized atomic functions by means of the CRYSTAL-2009 computer code. The full optimization of all atomic positions in the regarded systems has been made to study the atomic relaxation and to determine the most favorable structures. The different layered and isotropic bulk phases have been considered as the possible precursors of the nanotubes. Calculations on single-walled TiS2 and ZrS2 nanotubes confirmed that the nanotubes obtained by rolling up the hexagonal crystalline layers with octahedral 1T morphology are the most stable. The strain energy of TiS2 and ZrS2 nanotubes is small, does not depend on the tube chirality, and approximately obeys to D(-2) law (D is nanotube diameter) of the classical elasticity theory. It is greater than the strain energy of the similar TiO2 and ZrO2 nanotubes; however, the formation energy of the disulfide nanotubes is considerably less than the formation energy of the dioxide nanotubes. The distance and interaction energy between the single-wall components of the double-wall nanotubes is proved to be close to the distance and interaction energy between layers in the layered crystals. Analysis of the relaxed nanotube shape using radial coordinate of the metal atoms demonstrates a small but noticeable deviation from completely cylindrical cross-section of the external walls in the armchair-like double-wall nanotubes. Copyright © 2013 Wiley Periodicals, Inc.

  10. Titanium Disulfide Coated Carbon Nanotube Hybrid Electrodes Enable High Energy Density Symmetric Pseudocapacitors.

    PubMed

    Zang, Xining; Shen, Caiwei; Kao, Emmeline; Warren, Roseanne; Zhang, Ruopeng; Teh, Kwok Siong; Zhong, Junwen; Wei, Minsong; Li, Buxuan; Chu, Yao; Sanghadasa, Mohan; Schwartzberg, Adam; Lin, Liwei

    2018-02-01

    While electrochemical supercapacitors often show high power density and long operation lifetimes, they are plagued by limited energy density. Pseudocapacitive materials, in contrast, operate by fast surface redox reactions and are shown to enhance energy storage of supercapacitors. Furthermore, several reported systems exhibit high capacitance but restricted electrochemical voltage windows, usually no more than 1 V in aqueous electrolytes. Here, it is demonstrated that vertically aligned carbon nanotubes (VACNTs) with uniformly coated, pseudocapacitive titanium disulfide (TiS 2 ) composite electrodes can extend the stable working range to over 3 V to achieve a high capacitance of 195 F g -1 in an Li-rich electrolyte. A symmetric cell demonstrates an energy density of 60.9 Wh kg -1 -the highest among symmetric pseudocapacitors using metal oxides, conducting polymers, 2D transition metal carbides (MXene), and other transition metal dichalcogenides. Nanostructures prepared by an atomic layer deposition/sulfurization process facilitate ion transportation and surface reactions to result in a high power density of 1250 W kg -1 with stable operation over 10 000 cycles. A flexible solid-state supercapacitor prepared by transferring the TiS 2 -VACNT composite film onto Kapton tape is demonstrated to power a 2.2 V light emitting diode (LED) for 1 min. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Density functional theory and an experimentally-designed energy functional of electron density.

    PubMed

    Miranda, David A; Bueno, Paulo R

    2016-09-21

    We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C [small mu, Greek, macron] [ρ], was previously understood from conceptual and computational density functional theory (DFT) calculations. Thus, we herein propose a quantum mechanical experiment-based variational method for electron charging processes based on an experimentally-designed functional of the ground state electron density. In this methodology, the electron state density, ρ, and an energy functional of the electron density, E [small mu, Greek, macron] [ρ], can be obtained from CS data. CS allows the derivative of the electrochemical potential with respect to the electron density, (δ[small mu, Greek, macron][ρ]/δρ), to be obtained as a unique functional of the energetically minimised system, i.e., β/C [small mu, Greek, macron] [ρ], where β is a constant (associated with the size of the system) and C [small mu, Greek, macron] [ρ] is an experimentally observable quantity. Thus the ground state energy (at a given fixed external potential) can be obtained simply as E [small mu, Greek, macron] [ρ], from the experimental measurement of C [small mu, Greek, macron] [ρ]. An experimental data-set was interpreted to demonstrate the potential of this quantum mechanical experiment-based variational principle.

  12. Density Functionals of Chemical Bonding

    PubMed Central

    Putz, Mihai V.

    2008-01-01

    The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems. PMID:19325846

  13. Gold nanotube encapsulation enhanced magnetic properties of transition metal monoatomic chains: An ab initio study.

    PubMed

    Zhu, Liyan; Wang, Jinlan; Ding, Feng

    2009-02-14

    The magnetic properties of gold nanotubes encapsulated transition metal (TM, TM=Co and Mn) and monoatomic chains (TM@Au) are studied using first-principles density functional calculations. The TM chains are significantly stabilized by the gold nanotube coating. TM-TM distance-dependent ferromagnetic-antiferromagnetic phase transition in TM@Au is observed and can be understood by Ruderman-Kittel-Kasuya-Yosida (RKKY) model. The magnetocrystalline anisotropy energies of the TM@Au tubes are dramatically enhanced by one order of magnitude compared to those of free TM chains. Furthermore, the stronger interaction between Mn chain and gold nanotube even switches the easy magnetization axis along the tube.

  14. Gold nanotube encapsulation enhanced magnetic properties of transition metal monoatomic chains: An ab initio study

    NASA Astrophysics Data System (ADS)

    Zhu, Liyan; Wang, Jinlan; Ding, Feng

    2009-02-01

    The magnetic properties of gold nanotubes encapsulated transition metal (TM, TM=Co and Mn) and monoatomic chains (TM@Au) are studied using first-principles density functional calculations. The TM chains are significantly stabilized by the gold nanotube coating. TM-TM distance-dependent ferromagnetic-antiferromagnetic phase transition in TM@Au is observed and can be understood by Ruderman-Kittel-Kasuya-Yosida (RKKY) model. The magnetocrystalline anisotropy energies of the TM@Au tubes are dramatically enhanced by one order of magnitude compared to those of free TM chains. Furthermore, the stronger interaction between Mn chain and gold nanotube even switches the easy magnetization axis along the tube.

  15. Functionalizing Carbon Nanotubes and Related Nanostructures for Various Applications

    DTIC Science & Technology

    2010-10-26

    Hsu-Cheng Hsu, Ying-Chieh Liao, Po-Han Tseng, Yen -Ting Chen, Zhe-Chuan Feng, Li-Wei Tu, Mitch M. C. Chou, Li-Chyong Chen*, and Kuei-Hsien Chen*, J...Final Report for AOARD Grant 09-4050 “Functionalizing Carbon Nanotubes and Related Nanostructures for Various Applications” AFOSR/AOARD...Research Fellow Institute of Atomic and Molecular Sciences, Academia Sinica PO Box 23-166, Taipei 106, Taiwan Tel: 886-2-2366-8232; Fax: 886-2-2362

  16. Carbon nanotubes on a substrate

    DOEpatents

    Gao, Yufei [Kennewick, WA; Liu, Jun [West Richland, WA

    2002-03-26

    The present invention includes carbon nanotubes whose hollow cores are 100% filled with conductive filler. The carbon nanotubes are in uniform arrays on a conductive substrate and are well-aligned and can be densely packed. The uniformity of the carbon nanotube arrays is indicated by the uniform length and diameter of the carbon nanotubes, both which vary from nanotube to nanotube on a given array by no more than about 5%. The alignment of the carbon nanotubes is indicated by the perpendicular growth of the nanotubes from the substrates which is achieved in part by the simultaneous growth of the conductive filler within the hollow core of the nanotube and the densely packed growth of the nanotubes. The present invention provides a densely packed carbon nanotube growth where each nanotube is in contact with at least one nearest-neighbor nanotube. The substrate is a conductive substrate coated with a growth catalyst, and the conductive filler can be single crystals of carbide formed by a solid state reaction between the substrate material and the growth catalyst. The present invention further provides a method for making the filled carbon nanotubes on the conductive substrates. The method includes the steps of depositing a growth catalyst onto the conductive substrate as a prepared substrate, creating a vacuum within a vessel which contains the prepared substrate, flowing H2/inert (e.g. Ar) gas within the vessel to increase and maintain the pressure within the vessel, increasing the temperature of the prepared substrate, and changing the H2/Ar gas to ethylene gas such that the ethylene gas flows within the vessel. Additionally, varying the density and separation of the catalyst particles on the conductive substrate can be used to control the diameter of the nanotubes.

  17. Deconvoluting hepatic processing of carbon nanotubes

    DOE PAGES

    Alidori, Simone; Bowman, Robert L.; Yarilin, Dmitry; ...

    2016-07-29

    Single-wall carbon nanotubes present unique opportunities for drug delivery, but have not advanced into the clinic. Differential nanotube accretion and clearance from critical organs have been observed, but the mechanism not fully elucidated. The liver has a complex cellular composition that regulates a range of metabolic functions and coincidently accumulates most particulate drugs. Here we provide the unexpected details of hepatic processing of covalently functionalized nanotubes including receptor-mediated endocytosis, cellular trafficking and biliary elimination. Ammonium-functionalized fibrillar nanocarbon is found to preferentially localize in the fenestrated sinusoidal endothelium of the liver but not resident macrophages. Stabilin receptors mediate the endocytic clearancemore » of nanotubes. Biocompatibility is evidenced by the absence of cell death and no immune cell infiltration. Towards clinical application of this platform, nanotubes were evaluated for the first time in non-human primates. Lastly, the pharmacologic profile in cynomolgus monkeys is equivalent to what was reported in mice and suggests that nanotubes should behave similarly in humans.« less

  18. Deconvoluting hepatic processing of carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Alidori, Simone; Bowman, Robert L.; Yarilin, Dmitry; Romin, Yevgeniy; Barlas, Afsar; Mulvey, J. Justin; Fujisawa, Sho; Xu, Ke; Ruggiero, Alessandro; Riabov, Vladimir; Thorek, Daniel L. J.; Ulmert, Hans David S.; Brea, Elliott J.; Behling, Katja; Kzhyshkowska, Julia; Manova-Todorova, Katia; Scheinberg, David A.; McDevitt, Michael R.

    2016-07-01

    Single-wall carbon nanotubes present unique opportunities for drug delivery, but have not advanced into the clinic. Differential nanotube accretion and clearance from critical organs have been observed, but the mechanism not fully elucidated. The liver has a complex cellular composition that regulates a range of metabolic functions and coincidently accumulates most particulate drugs. Here we provide the unexpected details of hepatic processing of covalently functionalized nanotubes including receptor-mediated endocytosis, cellular trafficking and biliary elimination. Ammonium-functionalized fibrillar nanocarbon is found to preferentially localize in the fenestrated sinusoidal endothelium of the liver but not resident macrophages. Stabilin receptors mediate the endocytic clearance of nanotubes. Biocompatibility is evidenced by the absence of cell death and no immune cell infiltration. Towards clinical application of this platform, nanotubes were evaluated for the first time in non-human primates. The pharmacologic profile in cynomolgus monkeys is equivalent to what was reported in mice and suggests that nanotubes should behave similarly in humans.

  19. Deconvoluting hepatic processing of carbon nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Alidori, Simone; Bowman, Robert L.; Yarilin, Dmitry

    Single-wall carbon nanotubes present unique opportunities for drug delivery, but have not advanced into the clinic. Differential nanotube accretion and clearance from critical organs have been observed, but the mechanism not fully elucidated. The liver has a complex cellular composition that regulates a range of metabolic functions and coincidently accumulates most particulate drugs. Here we provide the unexpected details of hepatic processing of covalently functionalized nanotubes including receptor-mediated endocytosis, cellular trafficking and biliary elimination. Ammonium-functionalized fibrillar nanocarbon is found to preferentially localize in the fenestrated sinusoidal endothelium of the liver but not resident macrophages. Stabilin receptors mediate the endocytic clearancemore » of nanotubes. Biocompatibility is evidenced by the absence of cell death and no immune cell infiltration. Towards clinical application of this platform, nanotubes were evaluated for the first time in non-human primates. Lastly, the pharmacologic profile in cynomolgus monkeys is equivalent to what was reported in mice and suggests that nanotubes should behave similarly in humans.« less

  20. Long conducting polymer nanonecklaces with a `beads-on-a-string' morphology: DNA nanotube-template synthesis and electrical properties

    NASA Astrophysics Data System (ADS)

    Chen, Guofang; Mao, Chengde

    2016-05-01

    Complex and functional nanostructures are always desired. Herein, we present the synthesis of novel long conducting polymer nanonecklaces with a `beads-on-a-string' morphology by the DNA nanotube-template approach and in situ oxidative polymerization of the 3-methylthiophene monomer with FeCl3 as the oxidant/catalyst. The length of the nanonecklaces is up to 60 μm, and the polymer beads of around 20-25 nm in diameter are closely packed along the axis of the DNA nanotube template with a density of ca. 45 particles per μm. The formation of porous DNA nanotubes impregnated with FeCl3 was also demonstrated as intermediate nanostructures. The mechanisms for the formation of both the porous DNA nanotubes and the conducting polymer nanonecklaces are discussed in detail. The as-synthesized polymer/DNA nanonecklaces exhibit good electrical properties.Complex and functional nanostructures are always desired. Herein, we present the synthesis of novel long conducting polymer nanonecklaces with a `beads-on-a-string' morphology by the DNA nanotube-template approach and in situ oxidative polymerization of the 3-methylthiophene monomer with FeCl3 as the oxidant/catalyst. The length of the nanonecklaces is up to 60 μm, and the polymer beads of around 20-25 nm in diameter are closely packed along the axis of the DNA nanotube template with a density of ca. 45 particles per μm. The formation of porous DNA nanotubes impregnated with FeCl3 was also demonstrated as intermediate nanostructures. The mechanisms for the formation of both the porous DNA nanotubes and the conducting polymer nanonecklaces are discussed in detail. The as-synthesized polymer/DNA nanonecklaces exhibit good electrical properties. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01603k

  1. The effects of functional magnetic nanotubes with incorporated nerve growth factor in neuronal differentiation of PC12 cells

    NASA Astrophysics Data System (ADS)

    Xie, Jining; Chen, Linfeng; Varadan, Vijay K.; Yancey, Justin; Srivatsan, Malathi

    2008-03-01

    In this in vitro study the efficiency of magnetic nanotubes to bind with nerve growth factor (NGF) and the ability of NGF-incorporated magnetic nanotubes to release the bound NGF are investigated using rat pheochromocytoma cells (PC12 cells). It is found that functional magnetic nanotubes with NGF incorporation enabled the differentiation of PC12 cells into neurons exhibiting growth cones and neurite outgrowth. Microscope observations show that filopodia extending from neuron growth cones were in close proximity to the NGF-incorporated magnetic nanotubes, at times appearing to extend towards or into them. These results show that magnetic nanotubes can be used as a delivery vehicle for NGF and thus may be exploited in attempts to treat neurodegenerative disorders such as Parkinson's disease with neurotrophins. Further neurite outgrowth can be controlled by manipulating magnetic nanotubes with external magnetic fields, thus helping in directed regeneration.

  2. Tailored semiconducting carbon nanotube networks with enhanced thermoelectric properties

    DOE PAGES

    Avery, Azure D.; Zhou, Ben H.; Lee, Jounghee; ...

    2016-04-04

    Thermoelectric power generation, allowing recovery of part of the energy wasted as heat, is emerging as an important component of renewable energy and energy efficiency portfolios. Although inorganic semiconductors have traditionally been employed in thermoelectric applications, organic semiconductors garner increasing attention as versatile thermoelectric materials. Here we present a combined theoretical and experimental study suggesting that semiconducting single-walled carbon nanotubes with carefully controlled chirality distribution and carrier density are capable of large thermoelectric power factors, higher than 340 μW m -1 K -2, comparable to the best-performing conducting polymers and larger than previously observed for carbon nanotube films. Furthermore, wemore » demonstrate that phonons are the dominant source of thermal conductivity in the networks, and that our carrier doping process significantly reduces the thermal conductivity relative to undoped networks. As a result, these findings provide the scientific underpinning for improved functional organic thermoelectric composites with carbon nanotube inclusions.« less

  3. Tailored semiconducting carbon nanotube networks with enhanced thermoelectric properties

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Avery, Azure D.; Zhou, Ben H.; Lee, Jounghee

    Thermoelectric power generation, allowing recovery of part of the energy wasted as heat, is emerging as an important component of renewable energy and energy efficiency portfolios. Although inorganic semiconductors have traditionally been employed in thermoelectric applications, organic semiconductors garner increasing attention as versatile thermoelectric materials. Here we present a combined theoretical and experimental study suggesting that semiconducting single-walled carbon nanotubes with carefully controlled chirality distribution and carrier density are capable of large thermoelectric power factors, higher than 340 μW m -1 K -2, comparable to the best-performing conducting polymers and larger than previously observed for carbon nanotube films. Furthermore, wemore » demonstrate that phonons are the dominant source of thermal conductivity in the networks, and that our carrier doping process significantly reduces the thermal conductivity relative to undoped networks. As a result, these findings provide the scientific underpinning for improved functional organic thermoelectric composites with carbon nanotube inclusions.« less

  4. Plasticity and Kinky Chemistry of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Srivastava, Deepak; Dzegilenko, Fedor

    2000-01-01

    Since their discovery in 1991, carbon nanotubes have been the subject of intense research interest based on early predictions of their unique mechanical, electronic, and chemical properties. Materials with the predicted unique properties of carbon nanotubes are of great interest for use in future generations of aerospace vehicles. For their structural properties, carbon nanotubes could be used as reinforcing fibers in ultralight multifunctional composites. For their electronic properties, carbon nanotubes offer the potential of very high-speed, low-power computing elements, high-density data storage, and unique sensors. In a continuing effort to model and predict the properties of carbon nanotubes, Ames accomplished three significant results during FY99. First, accurate values of the nanomechanics and plasticity of carbon nanotubes based on quantum molecular dynamics simulations were computed. Second, the concept of mechanical deformation catalyzed-kinky-chemistry as a means to control local chemistry of nanotubes was discovered. Third, the ease of nano-indentation of silicon surfaces with carbon nanotubes was established. The elastic response and plastic failure mechanisms of single-wall nanotubes were investigated by means of quantum molecular dynamics simulations.

  5. Production and Characterization of Carbon Nanotubes and Nanotube-Based Composites

    NASA Technical Reports Server (NTRS)

    Nikolaev, Pavel; Arepalli, Sivaram; Holmes, William; Gorelik, Olga; Files, Brad; Scott, Carl; Santos, Beatrice; Mayeaux, Brian; Victor, Joe

    1999-01-01

    The Nobel Prize winning discovery of the Buckuball (C60) in 1985 at Rice University by a group including Dr. Richard Smalley led to the whole new class of carbon allotropes including fullerenes and nanotubes. Especially interesting from many viewpoints are single-walled carbon nanotubes, which structurally are like a single graphitic sheet wrapped around a cylinder and capped at the ends. This cylinders have diameter as small as 0.5 - 2 nm (1/100,000th the diameter of a human hair) and are as long as 0.1 - 1 mm. Nanotubes are really individual molecules and believed to be defect-free, leading to high tensile strength despite their low density. Additionally, these fibers exhibit electrical conductivity as high as copper, thermal conductivity as high as diamond, strength 100 times higher than steel at one-sixth the weight, and high strain to failure. Thus it is believed that developments in the field of nanotechnology will lead to stronger and lighter composite materials for next generation spacecraft. Lack of a bulk method of production is the primary reason nanotubes are not used widely today. Toward this goal JSC nanotube team is exploring three distinct production techniques: laser ablation, arc discharge and chemical vapor deposition (CVD, in collaboration with Rice University). In laser ablation technique high-power laser impinges on the piece of carbon containing small amount of catalyst, and nanotubes self-assemble from the resulting carbon vapor. In arc generator similar vapor is created in arc discharge between carbon electrodes with catalyst. In CVD method nanotubes grow at much lower temperature on small catalyst particles from carbon-containing feedstock gas (methane or carbon monoxide). As of now, laser ablation produces cleanest material, but mass yield is rather small. Arc discharge produces grams of material, but purity is low. CVD technique is still in baby steps, but preliminary results look promising, as well as perspective of scaling the process

  6. Limited transport of functionalized multi-walled carbon nanotubes in two natural soils

    USDA-ARS?s Scientific Manuscript database

    Column experiments were conducted in undisturbed and in repacked soil columns at water contents close to saturation (85–96%) to investigate the transport and retention of functionalized 14C-labeled multi-walled carbon nanotubes (MWCNT) in two natural soils. Additionally, a field lysimeter experiment...

  7. Effect of vertically aligned carbon nanotube density on the water flux and salt rejection in desalination membranes.

    PubMed

    Trivedi, Samarth; Alameh, Kamal

    2016-01-01

    In this paper, vertically aligned carbon nanotube (VACNT) membranes of different densities are developed and their performances are investigated. VACNT arrays of densities 5 × 10(9), 10(10), 5 × 10(10) and 10(11) tubes cm(-2), are initially grown on 1 cm × 1 cm silicon substrates using chemical vapour deposition. A VACNT membrane is realised by attaching a 300 μm-thick 1 cm × 1 cm VACNT array on silicon to a 4″ glass substrate, applying polydimethylsiloxane (PDMS) through spin coating to fill the gaps between the VACNTs, and using a microtome to slice the VACNT-PDMS composite into 25-μm-thick membranes. Experimental results show that the permeability of the developed VACNT membranes increases with the density of the VACNTs, while the salt rejection is almost independent of the VACNT density. The best measured permeance is attained with a VACNT membrane having a CNT density of 10(11) tubes cm(-2) is 1203 LMH at 1 bar.

  8. Carbon Nanotube Nanoelectrode Array for Ultrasensitive DNA Detection

    NASA Technical Reports Server (NTRS)

    Li, Jun; Koehne, Jessica; Chen, Hua; Cassell, Alan; Ng, Hou Tee; Fan, Wendy; Ye, Qi; Han, Jie; Meyyappan, M.

    2003-01-01

    A reliable nanoelectrode array based on vertically aligned multi-walled carbon nanotubes (MWNTs) embedded in SiO2 is used for ultrasensitive DNA detection. Characteristic nanoelectrode behavior is observed using low-density MWNT arrays for measuring both bulk and surface immobilized redox species such as K4Fe(CN)6. The open-end of MWNTs present similar properties as graphite edge-plane electrodes with wide potential window, flexible chemical functionalities, and good biocompatibility. Oligonucleotide probes are selectively functionalized at the open ends cf the nanotube array and specifically hybridized with oligonucleotide targets. The guanine groups are employed as the signal moieties in the electrochemical measurements. Ru(bpy)3(2+) mediator is used to further amplify the guanine oxidation signal. The hybridization of subattomoles of PCR amplified DNA targets is detected electrochemically by combining the MWNT nanoelectrode array with the Ru(bpy)32' amplification mechanism. This system provides a general platform of molecular diagnostics for applications requiring ultrahigh sensitivity, high-degree of miniaturization, and simple sample preparations.

  9. Nanotechnology with Carbon Nanotubes: Mechanics, Chemistry, and Electronics

    NASA Technical Reports Server (NTRS)

    Srivastava, Deepak

    2003-01-01

    This viewgraph presentation reviews the Nanotechnology of carbon nanotubes. The contents include: 1) Nanomechanics examples; 2) Experimental validation of nanotubes in composites; 3) Anisotropic plastic collapse; 4) Spatio-temporal scales, yielding single-wall nanotubes; 5) Side-wall functionalization of nanotubes; 6) multi-wall Y junction carbon nanotubes; 7) Molecular electronics with Nanotube junctions; 8) Single-wall carbon nanotube junctions; welding; 9) biomimetic dendritic neurons: Carbon nanotube, nanotube electronics (basics), and nanotube junctions for Devices,

  10. A study of vibrating nanotubes with additional adsorbed masses

    NASA Astrophysics Data System (ADS)

    Adler, Joan; Adler, Omri

    2017-11-01

    We describe calculations of the electronic density surrounding strained nanotubes. These are then used to estimate the nanotube wall width. This width is an essential parameter for the analysis of the nanotube vibrations. By studying the effect of additional adsorbed molecules on the nanotubes’ vibrations and their frequency changes we can deduce the molecules’ mass. Our calculations show that the strain does not greatly affect the nanotube width, but the vibrations change sufficiently for the mass to be detected.

  11. Synthesis and characterization of RuO(2)/poly(3,4-ethylenedioxythiophene) composite nanotubes for supercapacitors.

    PubMed

    Liu, Ran; Duay, Jonathon; Lane, Timothy; Bok Lee, Sang

    2010-05-07

    We report the synthesis of composite RuO(2)/poly(3,4-ethylenedioxythiophene) (PEDOT) nanotubes with high specific capacitance and fast charging/discharging capability as well as their potential application as electrode materials for a high-energy and high-power supercapacitor. RuO(2)/PEDOT nanotubes were synthesized in a porous alumina membrane by a step-wise electrochemical deposition method, and their structures were characterized using electron microscopy. Cyclic voltammetry was used to qualitatively characterize the capacitive properties of the composite RuO(2)/PEDOT nanotubes. Their specific capacitance, energy density and power density were evaluated by galvanostatic charge/discharge cycles at various current densities. The pseudocapacitance behavior of these composite nanotubes originates from ion diffusion during the simultaneous and parallel redox processes of RuO(2) and PEDOT. We show that the energy density (specific capacitance) of PEDOT nanotubes can be remarkably enhanced by electrodepositing RuO(2) into their porous walls and onto their rough internal surfaces. The flexible PEDOT prevents the RuO(2) from breaking and detaching from the current collector while the rigid RuO(2) keeps the PEDOT nanotubes from collapsing and aggregating. The composite RuO(2)/PEDOT nanotube can reach a high power density of 20 kW kg(-1) while maintaining 80% energy density (28 Wh kg(-1)) of its maximum value. This high power capability is attributed to the fast charge/discharge of nanotubular structures: hollow nanotubes allow counter-ions to readily penetrate into the composite material and access their internal surfaces, while a thin wall provides a short diffusion distance to facilitate ion transport. The high energy density originates from the RuO(2), which can store high electrical/electrochemical energy intrinsically. The high specific capacitance (1217 F g(-1)) which is contributed by the RuO(2) in the composite RuO(2)/PEDOT nanotube is realized because of the high

  12. Surfactant functionalization induces robust, differential adhesion of tumor cells and blood cells to charged nanotube-coated biomaterials under flow.

    PubMed

    Mitchell, Michael J; Castellanos, Carlos A; King, Michael R

    2015-07-01

    The metastatic spread of cancer cells from the primary tumor to distant sites leads to a poor prognosis in cancers originating from multiple organs. Increasing evidence has linked selectin-based adhesion between circulating tumor cells (CTCs) and endothelial cells of the microvasculature to metastatic dissemination, in a manner similar to leukocyte adhesion during inflammation. Functionalized biomaterial surfaces hold promise as a diagnostic tool to separate CTCs and potentially treat metastasis, utilizing antibody and selectin-mediated interactions for cell capture under flow. However, capture at high purity levels is challenged by the fact that CTCs and leukocytes both possess selectin ligands. Here, a straightforward technique to functionalize and alter the charge of naturally occurring halloysite nanotubes using surfactants is reported to induce robust, differential adhesion of tumor cells and blood cells to nanotube-coated surfaces under flow. Negatively charged sodium dodecanoate-functionalized nanotubes simultaneously enhanced tumor cell capture while negating leukocyte adhesion, both in the presence and absence of adhesion proteins, and can be utilized to isolate circulating tumor cells regardless of biomarker expression. Conversely, diminishing nanotube charge via functionalization with decyltrimethylammonium bromide both abolished tumor cell capture while promoting leukocyte adhesion. Copyright © 2015 Elsevier Ltd. All rights reserved.

  13. Surfactant Functionalization Induces Robust, Differential Adhesion of Tumor Cells and Blood Cells to Charged Nanotube-Coated Biomaterials Under Flow

    PubMed Central

    Mitchell, Michael J.; Castellanos, Carlos A.; King, Michael R.

    2015-01-01

    The metastatic spread of cancer cells from the primary tumor to distant sites leads to a poor prognosis in cancers originating from multiple organs. Increasing evidence has linked selectin-based adhesion between circulating tumor cells (CTCs) and endothelial cells of the microvasculature to metastatic dissemination, in a manner similar to leukocyte adhesion during inflammation. Functionalized biomaterial surfaces hold promise as a diagnostic tool to separate CTCs and potentially treat metastasis, utilizing antibody and selectin-mediated interactions for cell capture under flow. However, capture at high purity levels is challenged by the fact that CTCs and leukocytes both possess selectin ligands. Here, a straightforward technique to functionalize and alter the charge of naturally occurring halloysite nanotubes using surfactants is reported to induce robust, differential adhesion of tumor cells and blood cells to nanotube-coated surfaces under flow. Negatively charged sodium dodecanoate-functionalized nanotubes simultaneously enhanced tumor cell capture while negating leukocyte adhesion, both in the presence and absence of adhesion proteins, and can be utilized to isolate circulating tumor cells regardless of biomarker expression. Conversely, diminishing nanotube charge via functionalization with decyltrimethylammonium bromide both abolished tumor cell capture while promoting leukocyte adhesion. PMID:25934290

  14. Enhanced antibacterial activity of amino acids-functionalized multi walled carbon nanotubes by a simple method.

    PubMed

    Zardini, Hadi Zare; Amiri, Ahmad; Shanbedi, Mehdi; Maghrebi, Morteza; Baniadam, Majid

    2012-04-01

    Multi-walled carbon nanotubes (MWCNTs) were first functionalized by arginine and lysine under microwave radiation. Surface functionalization was confirmed by Fourier transform infrared (FTIR) spectroscopy, Raman spectroscopy, and transmission electron microscopy (TEM). After the MWCNTs were functionalized by arginine and lysine, the antibacterial activity of all treated samples was increased significantly against all bacteria that were tested. Based on the observed minimum inhibitory concentration and radial diffusion assay, the sequence of antibacterial activity was MWCNTs-arginine>MWCNTs-lysine>pristine MWCNTs. The functionalized MWCNTs were especially effective against gram-negative bacteria (e.g., Escherichia coli and Salmonella typhimurium). Interestingly, the MWCNT samples were effective against the resistant strain Staphylococcos aureus. The enhanced antibacterial activity was attributed to electrostatic adsorption of bacteria membrane due to positive charges of the functional groups on MWCNTs surface. Since MWCNTs have lower cytotoxicity than single-walled carbon nanotubes, their functionalization with cationic amino acids could be a beneficial approach in the disinfection industry. Copyright © 2011 Elsevier B.V. All rights reserved.

  15. Mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogels

    DOEpatents

    Worsley, Marcus A.; Baumann, Theodore F.; Satcher, Jr., Joe H.

    2016-10-04

    Disclosed here is a device comprising a porous carbon aerogel or composite thereof as an energy storage material, catalyst support, sensor or adsorbent, wherein the porous carbon aerogel comprises a network of interconnected struts comprising carbon nanotube bundles covalently crosslinked by graphitic carbon nanoparticles, wherein the carbon nanotubes account for 5 to 95 wt. % of the aerogel and the graphitic carbon nanoparticles account for 5 to 95 wt. % of the aerogel, and wherein the aerogel has an electrical conductivity of at least 10 S/m and is capable of withstanding strains of more than 10% before fracture.

  16. Multicomponent density functional theory embedding formulation.

    PubMed

    Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

    2016-07-28

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

  17. Adsorption of nucleic acid bases and amino acids on single-walled carbon and boron nitride nanotubes: a first-principles study.

    PubMed

    Zheng, Jiaxin; Song, Wei; Wang, Lu; Lu, Jing; Luo, Guangfu; Zhou, Jing; Qin, Rui; Li, Hong; Gao, Zhengxiang; Lai, Lin; Li, Guangping; Mei, Wai Ning

    2009-11-01

    We study the adsorptions of nucleic acid bases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) and four amino acids phenylalanine, tyrosine, tryptophan, alanine on the single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (SWBNNTs) by using density functional theory. We find that the aromatic content plays a critical role in the adsorption. The adsorptions of nucleic acid bases and amino acids on the (7, 7) SWBNNT are stronger than those on the (7, 7) SWCNT. Oxidative treatment of SWCNTs favors the adsorption of biomolecules on nanotubes.

  18. Covalent enzyme immobilization onto carbon nanotubes using a membrane reactor

    NASA Astrophysics Data System (ADS)

    Voicu, Stefan Ioan; Nechifor, Aurelia Cristina; Gales, Ovidiu; Nechifor, Gheorghe

    2011-05-01

    Composite porous polysulfone-carbon nanotubes membranes were prepared by dispersing carbon nanotubes into a polysulfone solution followed by the membrane formation by phase inversion-immersion precipitation technique. The carbon nanotubes with amino groups on surface were functionalized with different enzymes (carbonic anhydrase, invertase, diastase) using cyanuric chloride as linker between enzyme and carbon nanotube. The composite membrane was used as a membrane reactor for a better dispersion of carbon nanotubes and access to reaction centers. The membrane also facilitates the transport of enzymes to active carbon nanotubes centers for functionalization (amino groups). The functionalized carbon nanotubes are isolated by dissolving the membranes after the end of reaction. Carbon nanotubes with covalent immobilized enzymes are used for biosensors fabrications. The obtained membranes were characterized by Scanning Electron Microscopy, Thermal analysis, FT-IR Spectroscopy, Nuclear Magnetic Resonance, and functionalized carbon nanotubes were characterized by FT-IR spectroscopy.

  19. Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes.

    PubMed

    Bandura, Andrei V; Kuruch, Dmitry D; Evarestov, Robert A

    2015-07-20

    We have studied the adsorption of water molecules on the inner and outer surfaces of nanotubes generated by rolling (001) layers of SrTiO3 cubic crystals. The stability and the atomic and electronic structures of the adsorbed layers are determined by using hybrid density functional theory. The absorption energy and the preferred adsorbate structure are essentially governed by the nature of the surface of the nanotube. Dissociative adsorption prevails on the outer nanotube surfaces. The stability of the adsorbed layers on the inner surfaces is related to the possibility of the formation of hydrogen bonds between water molecules and surface oxygen atoms, and depends on the surface curvature. The presence of water molecules on the inner surface of the nanotubes leads to an increase of the electronic band gap. Externally TiO2 -terminated nanotubes could be used for the photocatalytic decomposition of water by ultraviolet radiation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Design of antibody-functionalized carbon nanotubes filled with radioactivable metals towards a targeted anticancer therapy

    NASA Astrophysics Data System (ADS)

    Spinato, Cinzia; Perez Ruiz de Garibay, Aritz; Kierkowicz, Magdalena; Pach, Elzbieta; Martincic, Markus; Klippstein, Rebecca; Bourgognon, Maxime; Wang, Julie Tzu-Wen; Ménard-Moyon, Cécilia; Al-Jamal, Khuloud T.; Ballesteros, Belén; Tobias, Gerard; Bianco, Alberto

    2016-06-01

    In the present work we have devised the synthesis of a novel promising carbon nanotube carrier for the targeted delivery of radioactivity, through a combination of endohedral and exohedral functionalization. Steam-purified single-walled carbon nanotubes (SWCNTs) have been initially filled with radioactive analogues (i.e. metal halides) and sealed by high temperature treatment, affording closed-ended CNTs with the filling material confined in the inner cavity. The external functionalization of these filled CNTs was then achieved by nitrene cycloaddition and followed by the derivatization with a monoclonal antibody (Cetuximab) targeting the epidermal growth factor receptor (EGFR), overexpressed by several cancer cells. The targeting efficiency of the so-obtained conjugate was evaluated by immunostaining with a secondary antibody and by incubation of the CNTs with EGFR positive cells (U87-EGFR+), followed by flow cytometry, confocal microscopy or elemental analyses. We demonstrated that our filled and functionalized CNTs can internalize more efficiently in EGFR positive cancer cells.In the present work we have devised the synthesis of a novel promising carbon nanotube carrier for the targeted delivery of radioactivity, through a combination of endohedral and exohedral functionalization. Steam-purified single-walled carbon nanotubes (SWCNTs) have been initially filled with radioactive analogues (i.e. metal halides) and sealed by high temperature treatment, affording closed-ended CNTs with the filling material confined in the inner cavity. The external functionalization of these filled CNTs was then achieved by nitrene cycloaddition and followed by the derivatization with a monoclonal antibody (Cetuximab) targeting the epidermal growth factor receptor (EGFR), overexpressed by several cancer cells. The targeting efficiency of the so-obtained conjugate was evaluated by immunostaining with a secondary antibody and by incubation of the CNTs with EGFR positive cells (U87

  1. Process for derivatizing carbon nanotubes with diazonium species

    NASA Technical Reports Server (NTRS)

    Tour, James M. (Inventor); Bahr, Jeffrey L. (Inventor); Yang, Jiping (Inventor)

    2007-01-01

    The invention incorporates new processes for the chemical modification of carbon nanotubes. Such processes involve the derivatization of multi- and single-wall carbon nanotubes, including small diameter (ca. 0.7 nm) single-wall carbon nanotubes, with diazonium species. The method allows the chemical attachment of a variety of organic compounds to the side and ends of carbon nanotubes. These chemically modified nanotubes have applications in polymer composite materials, molecular electronic applications and sensor devices. The methods of derivatization include electrochemical induced reactions thermally induced reactions (via in-situ generation of diazonium compounds or pre-formed diazonium compounds), and photochemically induced reactions. The derivatization causes significant changes in the spectroscopic properties of the nanotubes. The estimated degree of functionality is ca. 1 out of every 20 to 30 carbons in a nanotube bearing a functionality moiety. Such electrochemical reduction processes can be adapted to apply site-selective chemical functionalization of nanotubes. Moreover, when modified with suitable chemical groups, the derivatized nanotubes are chemically compatible with a polymer matrix, allowing transfer of the properties of the nanotubes (such as, mechanical strength or electrical conductivity) to the properties of the composite material as a whole. Furthermore, when modified with suitable chemical groups, the groups can be polymerized to form a polymer that includes carbon nanotubes ##STR00001##.

  2. PECVD Growth of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    McAninch, Ian; Arnold, James O. (Technical Monitor)

    2001-01-01

    Plasma enhanced chemical vapor deposition (PECVD), using inductively coupled plasma, has been used to grow carbon nanotubes (CNTs) and graphitic carbon fibers (GCF) on substrates sputtered with aluminum and iron catalyst. The capacitive plasma's power has been shown to cause a transition from nanotubes to nanofibers, depending on the strength of the plasma. The temperature, placement, and other factors have been shown to affect the height and density of the tube and fiber growth.

  3. High pressure synthesis of amorphous TiO2 nanotubes

    NASA Astrophysics Data System (ADS)

    Li, Quanjun; Liu, Ran; Wang, Tianyi; Xu, Ke; Dong, Qing; Liu, Bo; Liu, Jing; Liu, Bingbing

    2015-09-01

    Amorphous TiO2 nanotubes with diameters of 8-10 nm and length of several nanometers were synthesized by high pressure treatment of anatase TiO2 nanotubes. The structural phase transitions of anatase TiO2 nanotubes were investigated by using in-situ high-pressure synchrotron X-ray diffraction (XRD) method. The starting anatase structure is stable up to ˜20GPa, and transforms into a high-density amorphous (HDA) form at higher pressure. Pressure-modified high- to low-density transition was observed in the amorphous form upon decompression. The pressure-induced amorphization and polyamorphism are in good agreement with the previous results in ultrafine TiO2 nanoparticles and nanoribbons. The relationship between the LDA form and α-PbO2 phase was revealed by high-resolution transmission electron microscopy (HRTEM) study. In addition, the bulk modulus (B0 = 158 GPa) of the anatase TiO2 nanotubes is smaller than those of the corresponding bulks and nanoparticles (180-240 GPa). We suggest that the unique open-ended nanotube morphology and nanosize play important roles in the high pressure phase transition of TiO2 nanotubes.

  4. Multicomponent density functional theory embedding formulation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density ismore » separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent

  5. Understanding Charge Transport in Mixed Networks of Semiconducting Carbon Nanotubes

    PubMed Central

    2016-01-01

    The ability to select and enrich semiconducting single-walled carbon nanotubes (SWNT) with high purity has led to a fast rise of solution-processed nanotube network field-effect transistors (FETs) with high carrier mobilities and on/off current ratios. However, it remains an open question whether it is best to use a network of only one nanotube species (monochiral) or whether a mix of purely semiconducting nanotubes but with different bandgaps is sufficient for high performance FETs. For a range of different polymer-sorted semiconducting SWNT networks, we demonstrate that a very small amount of narrow bandgap nanotubes within a dense network of large bandgap nanotubes can dominate the transport and thus severely limit on-currents and effective carrier mobility. Using gate-voltage-dependent electroluminescence, we spatially and spectrally reveal preferential charge transport that does not depend on nominal network density but on the energy level distribution within the network and carrier density. On the basis of these results, we outline rational guidelines for the use of mixed SWNT networks to obtain high performance FETs while reducing the cost for purification. PMID:26867006

  6. Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

    PubMed

    Schlüns, Danny; Franchini, Mirko; Götz, Andreas W; Neugebauer, Johannes; Jacob, Christoph R; Visscher, Lucas

    2017-02-05

    We present a new implementation of analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived and discussed in detail for various FDE and sDFT setups. The parallel implementation is numerically verified and geometry optimizations with different functional combinations (LDA/TF and PW91/PW91K) are conducted and compared to reference data. Our results confirm that sDFT-LDA/TF yields good equilibrium distances for the systems studied here (mean absolute deviation: 0.09 Å) compared to reference wave-function theory results. However, sDFT-PW91/PW91k quite consistently yields smaller equilibrium distances (mean absolute deviation: 0.23 Å). The flexibility of our new implementation is demonstrated for an HCN-trimer test system, for which several different setups are applied. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  7. Multi-walled carbon nanotube (MWCNT) synthesis, preparation, labeling, and functionalization.

    PubMed

    Kateb, Babak; Yamamoto, Vicky; Alizadeh, Darya; Zhang, Leying; Manohara, Harish M; Bronikowski, Michael J; Badie, Behnam

    2010-01-01

    Nanomedicine is a growing field with a great potential for introducing new generation of targeted and personalized drug. Amongst new generation of nano-vectors are carbon nanotubes (CNTs), which can be produced as single or multi-walled. Multi-walled carbon nanotubes (MWCNTs) can be fabricated as biocompatible nanostructures (cylindrical bulky tubes). These structures are currently under investigation for their application in nanomedicine as viable and safe nanovectors for gene and drug delivery. In this chapter, we will provide you with the necessary information to understand the synthesis of MWCNTs, functionalization, PKH26 labeling, RNAi, and DNA loading for in vitro experimentation and in vivo implantation of labeled MWCNT in mice as well as materials used in this experimentation. We used this technique to manipulate microglia as part of a novel application for the brain cancer immunotherapy. Our published data show this is a promising technique for labeling, and gene and drug delivery into microglia.

  8. Towards thiol functionalization of vanadium pentoxide nanotubes using gold nanoparticles

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lavayen, V.; O'Dwyer, C.; Cardenas, G.

    2007-04-12

    Template-directed synthesis is a promising route to realize vanadate-based 1-D nanostructures, an example of which is the formation of vanadium pentoxide nanotubes and associated nanostructures. In this work, we report the interchange of long-chained alkyl amines with alkyl thiols. This reaction was followed using gold nanoparticles prepared by the Chemical Liquid Deposition (CLD) method with an average diameter of {approx}0.9nm and a stability of {approx}85 days. V{sub 2}O{sub 5} nanotubes (VOx-NTs) with lengths of {approx}2{mu}m and internal hollow diameters of 20-100nm were synthesized and functionalized in a Au-acetone colloid with a nominal concentration of {approx}4x10{sup -3}mol dm{sup -3}. The interchangemore » reaction with dodecylamine is found only to occur in polar solvents and incorporation of the gold nanoparticles is not observed in the presence of n-decane.« less

  9. Molecular transport properties through carbon nanotube membrane

    NASA Astrophysics Data System (ADS)

    Majumder, Mainak

    Molecular transport through hollow cores of crystalline carbon nanotubes (CNTs) are of considerable interest from the fundamental and application point of view. This dissertation focuses on understanding molecular transport through a membrane platform consisting of open ended CNTs with ˜ 7 nm core diameter and ˜ 1010 CNTs/cm2 encapsulated in an inert polymer matrix. While ionic diffusion through the membrane is close to bulk diffusion expectations, gases and liquids were respectively observed to be transported ˜ 10 times faster than Knudsen diffusion and ˜ 10000--100000 times faster than hydrodynamic flow predictions. This phenomenon has been attributed to the non-interactive and frictionless graphitic interface. Functionalization of the CNT tips was observed to change selectivity and flux through the CNT membranes with analogy to 'gate-keeper' functionality in biological membranes. An electro-chemical diazonium grafting chemistry was utilized for enhancing the functional density on the CNT membranes. A strategy to confine the reactions at the CNT tips by a fast flowing liquid column was also designed. Characterization using electrochemical impedance spectroscopy and dye assay indicated ˜ 5--6 times increase in functional density. Electrochemical impedance spectroscopy experiments on CNT membrane/electrode functionalized with charged macro-molecules showed voltage-controlled conformational change. Similar chemistry has been applied for realizing 'voltage-gated' transport channels with potential application in trans-dermal drug delivery. Electrically-facilitated transport (a geometry in which an electric field gradient acts across the membrane) through the CNT and functionalized CNT membranes was observed to be electrosmotically controlled. Finally, a simulation framework based on continuum electrostatics and finite elements has been developed to further the understanding of transport through the CNT membranes. KEYWORDS: carbon nanotube membrane, nano

  10. Current-induced changes of migration energy barriers in graphene and carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Obodo, J. T.; Rungger, I.; Sanvito, S.; Schwingenschlögl, U.

    2016-05-01

    An electron current can move atoms in a nanoscale device with important consequences for the device operation and breakdown. We perform first principles calculations aimed at evaluating the possibility of changing the energy barriers for atom migration in carbon-based systems. In particular, we consider the migration of adatoms and defects in graphene and carbon nanotubes. Although the current-induced forces are large for both the systems, in graphene the force component along the migration path is small and therefore the barrier height is little affected by the current flow. In contrast, the same barrier is significantly reduced in carbon nanotubes as the current increases. Our work also provides a real-system numerical demonstration that current-induced forces within density functional theory are non-conservative.An electron current can move atoms in a nanoscale device with important consequences for the device operation and breakdown. We perform first principles calculations aimed at evaluating the possibility of changing the energy barriers for atom migration in carbon-based systems. In particular, we consider the migration of adatoms and defects in graphene and carbon nanotubes. Although the current-induced forces are large for both the systems, in graphene the force component along the migration path is small and therefore the barrier height is little affected by the current flow. In contrast, the same barrier is significantly reduced in carbon nanotubes as the current increases. Our work also provides a real-system numerical demonstration that current-induced forces within density functional theory are non-conservative. Electronic supplementary information (ESI) available. See DOI: 10.1039/C6NR00534A

  11. Amorphous and crystalline TiO2 nanotube arrays for enhanced Li-ion intercalation properties.

    PubMed

    Guan, Dongsheng; Cai, Chuan; Wang, Ying

    2011-04-01

    We have employed a simple process of anodizing Ti foils to prepare TiO2 nanotube arrays which show enhanced electrochemical properties for applications as Li-ion battery electrode materials. The lengths and pore diameters of TiO2 nanotubes can be finely tuned by varying voltage, electrolyte composition, or anodization time. The as-prepared nanotubes are amorphous and can be converted into anatase nanotubes with heat treatment at 480 degrees C. Rutile crystallites emerge in the anatase nanotube when the annealing temperature is increased to 580 degrees C, resulting in TiO2 nanotubes of mixed phases. The morphological features of nanotubes remain unchanged after annealing. Li-ion insertion performance has been studied for amorphous and crystalline TiO2 nanotube arrays. Amorphous nanotubes with a length of 3.0 microm and an outer diameter of 125 nm deliver a capacity of 91.2 microA h cm(-2) at a current density of 400 microA cm(-2), while those with a length of 25 microm and an outer diameter of 158 nm display a capacity of 533 microA h cm-2. When the 3-microm long nanotubes become crystalline, they deliver lower capacities: the anatase nanotubes and nanotubes of mixed phases show capacities of 53.8 microA h cm-2 and 63.1 microA h cm(-2), respectively at the same current density. The amorphous nanotubes show excellent capacity retention ability over 50 cycles. The cycled nanotubes show little change in morphology compared to the nanotubes before electrochemical cycling. All the TiO2 nanotubes demonstrate higher capacities than amorphous TiO2 compact layer reported in literature. The amorphous TiO2 nanotubes with a length of 1.9 microm exhibit a capacity five times higher than that of TiO2 compact layer even when the nanotube array is cycled at a current density 80 times higher than that for the compact layer. These results suggest that anodic TiO2 nanotube arrays are promising electrode materials for rechargeable Li-ion batteries.

  12. Photophysics of covalently functionalized single wall carbon nanotubes with verteporfin

    NASA Astrophysics Data System (ADS)

    Staicu, Angela; Smarandache, Adriana; Pascu, Alexandru; Pascu, Mihail Lucian

    2017-09-01

    Covalently functionalized single wall carbon nanotubes (SWCNT) with the photosensitizer verteporfin (VP) were synthesized and studied. Photophysical properties of the obtained compounds like optical absorption, laser-induced fluorescence and generated singlet oxygen were investigated. In order to highlight the features of the conjugated compound, its photophysical characteristics were compared with those of the mixtures of the initial components. The optical absorption data evidenced a compound that combines features of the primary SWCNTs and VP. This is the also the case of the laser induced fluorescence of the synthesized product. Moreover, fluorescence quantum yield (Φf) of the compound (Φf = 2.4%) is smaller than for the mixture of SWCNT and VP in (Φf = 3.2%). The behavior is expected, because linked VP (carrying the fluorescent moiety) transfers easier a part of its excitation energy to the SWCNT in the covalent structure. Relative to the quantum yield of singlet oxygen generation (ΦΔ) by Methylene Blue, it was found that the ΦΔ for the conjugated VP-SWCNT is 51% while for the mixture ΦΔ is 23%. The results indicate covalently functionalized single walled carbon nanotubes with verteporfin as potential compounds of interest in targeted drug delivery and photodynamic therapy.

  13. Influence of acid functionalization on the cardiopulmonary toxicity of carbon nanotubes and carbon black particles in mice

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tong Haiyan; McGee, John K.; Saxena, Rajiv K.

    2009-09-15

    Engineered carbon nanotubes are being developed for a wide range of industrial and medical applications. Because of their unique properties, nanotubes can impose potentially toxic effects, particularly if they have been modified to express functionally reactive chemical groups on their surface. The present study was designed to evaluate whether acid functionalization (AF) enhanced the cardiopulmonary toxicity of single-walled carbon nanotubes (SWCNT) as well as control carbon black particles. Mice were exposed by oropharyngeal aspiration to 10 or 40 {mu}g of saline-suspended single-walled carbon nanotubes (SWCNTs), acid-functionalized SWCNTs (AF-SWCNTs), ultrafine carbon black (UFCB), AF-UFCB, or 2 {mu}g LPS. 24 hours later,more » pulmonary inflammatory responses and cardiac effects were assessed by bronchoalveolar lavage and isolated cardiac perfusion respectively, and compared to saline or LPS-instilled animals. Additional mice were assessed for histological changes in lung and heart. Instillation of 40 {mu}g of AF-SWCNTs, UFCB and AF-UFCB increased percentage of pulmonary neutrophils. No significant effects were observed at the lower particle concentration. Sporadic clumps of particles from each treatment group were observed in the small airways and interstitial areas of the lungs according to particle dose. Patches of cellular infiltration and edema in both the small airways and in the interstitium were also observed in the high dose group. Isolated perfused hearts from mice exposed to 40 {mu}g of AF-SWCNTs had significantly lower cardiac functional recovery, greater infarct size, and higher coronary flow rate than other particle-exposed animals and controls, and also exhibited signs of focal cardiac myofiber degeneration. No particles were detected in heart tissue under light microscopy. This study indicates that while acid functionalization increases the pulmonary toxicity of both UFCB and SWCNTs, this treatment caused cardiac effects only with the AF

  14. Density dependence of the nuclear energy-density functional

    NASA Astrophysics Data System (ADS)

    Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho

    2018-01-01

    Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic

  15. Nitrile functionalized halloysite nanotubes/poly(arylene ether nitrile) nanocomposites: Interface control, characterization, and improved properties

    NASA Astrophysics Data System (ADS)

    Wan, Xinyi; Zhan, Yingqing; Zeng, Guangyong; He, Yi

    2017-01-01

    To develop high-performance halloysite nanotube (HNT)-based nanocomposites, the two key issues need to be considered: precise interface control and the dispersal of HNTs. This study presents an efficient way to functionalize halloysite nanotubes with 3-aminophenoxy-phthalonitrile, followed by compounding with poly(arylene ether nitrile) (PEN), to prepare functional nanocomposite films. The surface functionalization of HNTs was characterized and confirmed by Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). Compared with neat PEN, the tensile strength and modulus of the resulting PEN nanocomposites with 3 wt% functionalized HNTs were found to increase by 25.7% and 20.7%, respectively. The good dispersion and high capacitance of the dielectric layer resulted in PEN/HNTs nancomposites with enhanced dielectric permittivity and relatively low dielectric loss. Moreover, the addition of functional HNTs greatly improved the thermal stability of PEN, which could be further enhanced through the chemical cross-linking reaction between the functional HNTs and the PEN matrix. This work provides a new path toward obtaining advanced polymer-based nanocomposites with functional properties.

  16. Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

    NASA Astrophysics Data System (ADS)

    Lee, Yongju; Kwon, Dae-Gyeon; Kim, Gunn; Kwon, Young-Kyun

    We use ab intio density functional theory to investigate the adsorption properties of acetylsalicylic acid or aspirin on a (10, 0) carbon nanotube (CNT) and a (8, 0) triazine-based graphitic carbon nitride nanotube (CNNT). It is found that an aspirin molecule binds stronger to the CNNT with its adsorption energy of 0.67 eV than to the CNT with 0.51 eV. The stronger adsorption energy on the CNNT is ascribed to the high reactivity of its N atoms with high electron affinity. The CNNT exhibits local electric dipole moments, which cause strong charge redistribution in the aspirin molecule adsorbed on the CNNT than on the CNT. We also explore the influence of an external electric field on the adsorption properties of aspirin on these nanotubes by examining the modifications in their electronic band structures, partial densities of states, and charge distributions. It is found that an electric field applied along a particular direction induces aspirin molecular states in the in-gap region of the CNNT implying a potential application of aspirin detection.

  17. Fabrication and characterization of vertically aligned carbon-nanotube membranes

    NASA Astrophysics Data System (ADS)

    Castellano, Richard; Akin, Cevat; Purri, Matt; Shan, Jerry; Kim, Sangil; Fornasiero, Francesco

    2015-11-01

    Membranes having vertically-aligned carbon-nanotube (VACNT) pores offer promise as highly efficient and permeable membranes for use as breathable thin films, or in filtration and separation applications, among others. However, current membrane-fabrication techniques utilizing chemical-vapor-deposition-grown VACNT arrays are costly and difficult to scale up. We have developed a solution-based, electric-field-assisted approach as a cost-effective and scalable method to produce large-area VACNT membranes. Nanotubes are dispersed in a liquid polymer, and aligned and electrodeposited with the aid of an electric field prior to crosslinking the polymer to create VACNT membranes. We experimentally examine the electrodeposition process, focusing on parameters including the electric field, composition of the solution, and CNT functionalization that can affect the nanotube number density in the resulting membrane. We characterize the CNT pore size and number density and investigate the transport properties of the membrane. Size-exclusion tests are used to check for defects and infer the pore size of the VACNT membranes. Dry-gas membrane permeability is measured with a pressurized nitrogen-flow system, while moisture-vapor-transfer rate is measured with the ASTM-E96 upright-cup test. We discuss the measured transport properties of the solution-based, electric-field-fabricated VACNT membranes in reference to their application as breathable thin films. We would like to acknowledge DTRA for their funding and support of our research.

  18. The unrestricted Hartree-Fock self consistent field calculation for spin density wave state in metallic carbon nanotube

    NASA Astrophysics Data System (ADS)

    Kobayashi, Katsushi

    1997-06-01

    The possibility of a spin density wave (SDW) state in a metallic carbon nanotube (CN) and its electronic properties are investigated within the Hartree-Fock self consistent field (SCF) energy-band calculation. Two kinds of spatial SDW states are assumed in this study. Each assumed SDW on the wave function is constructed with the degenerate π orbital in the metallic CN system. The results calculated for the one SDW model of CN always have a relative stability (˜ 0.1 eV/cell) in SCF total energy compared with the original model in which no SDW is assumed. All the results calculated for another SDW model are completely equal to the original one. Moreover, in the energy dispersion of the former stable SDW model, the degenerate π level found in the original model disappears and the band gap (3-5 eV) occurs around at the Fermi level. The energetic stability and the band gap are also found in the π-electron band calculation within the Hubbard Hamiltonian.

  19. Tungsten Disulfide Nanotubes Reinforced Biodegradable Polymers for Bone Tissue Engineering

    PubMed Central

    Lalwani, Gaurav; Henslee, Allan M.; Farshid, Behzad; Parmar, Priyanka; Lin, Liangjun; Qin, Yi-Xian; Kasper, F. Kurtis; Mikos, Antonios G.; Sitharaman, Balaji

    2013-01-01

    In this study, we have investigated the efficacy of inorganic nanotubes as reinforcing agents to improve the mechanical properties of poly(propylene fumarate) (PPF) composites as a function of nanomaterial loading concentration (0.01-0.2 wt%). Tungsten disulfide nanotubes (WSNTs) were used as reinforcing agents in the experimental groups. Single- and multi- walled carbon nanotubes (SWCNTs and MWCNTs) were used as positive controls, and crosslinked PPF composites were used as baseline control. Mechanical testing (compression and three-point bending) shows a significant enhancement (up to 28-190%) in the mechanical properties (compressive modulus, compressive yield strength, flexural modulus, and flexural yield strength) of WSNT reinforced PPF nanocomposites compared to the baseline control. In comparison to positive controls, at various concentrations, significant improvements in the mechanical properties of WSNT nanocomposites were also observed. In general, the inorganic nanotubes (WSNTs) showed a better (up to 127%) or equivalent mechanical reinforcement compared to carbon nanotubes (SWCNTs and MWCNTs). Sol fraction analysis showed significant increases in the crosslinking density of PPF in the presence of WSNTs (0.01-0.2 wt%). Transmission electron microscopy (TEM) analysis on thin sections of crosslinked nanocomposites showed the presence of WSNTs as individual nanotubes in the PPF matrix, whereas SWCNTs and MWCNTs existed as micron sized aggregates. The trend in the surface area of nanostructures obtained by BET surface area analysis was SWCNTs > MWCNTs > WSNTs. The BET surface area analysis, TEM analysis, and sol fraction analysis results taken together suggest that chemical composition (inorganic vs. carbon nanomaterials), presence of functional groups (such as sulfide and oxysulfide), and individual dispersion of the nanomaterials in the polymer matrix (absence of aggregation of the reinforcing agent) are the key parameters affecting the mechanical

  20. Intracellular degradation of chemically functionalized carbon nanotubes using a long-term primary microglial culture model

    NASA Astrophysics Data System (ADS)

    Bussy, Cyrill; Hadad, Caroline; Prato, Maurizio; Bianco, Alberto; Kostarelos, Kostas

    2015-12-01

    Chemically functionalized carbon nanotubes (f-CNTs) have been used in proof-of-concept studies to alleviate debilitating neurological conditions. Previous in vivo observations in brain tissue have suggested that microglia - acting as resident macrophages of the brain - play a critical role in the internalization of f-CNTs and their partial in situ biodegradation following a stereotactic administration in the cortex. At the same time, several reports have indicated that immune cells such as neutrophils, eosinophils and even macrophages could participate in the processing of carbon nanomaterials via oxidation processes leading to degradation, with surface properties acting as modulators of CNT biodegradability. In this study we questioned whether degradability of f-CNTs within microglia could be modulated depending on the type of surface functionalization used. We investigated the kinetics of degradation of multi-walled carbon nanotubes (MWNTs) functionalized via different chemical strategies that were internalized within isolated primary microglia over three months. A cellular model of rat primary microglia that can be maintained in cell culture for a long period of time was first developed. The Raman structural signature of the internalized f-CNTs was then studied directly in cells over a period of up to three months, following a single exposure to a non-cytotoxic concentration of three different f-CNTs (carboxylated, aminated and both carboxylated and aminated). Structural modifications suggesting partial but continuous degradation were observed for all nanotubes irrespective of their surface functionalization. Carboxylation was shown to promote more pronounced structural changes inside microglia over the first two weeks of the study.Chemically functionalized carbon nanotubes (f-CNTs) have been used in proof-of-concept studies to alleviate debilitating neurological conditions. Previous in vivo observations in brain tissue have suggested that microglia - acting as

  1. Investigation of carboxylation of carbon nanotube in the adsorption of anti-cancer drug: A theoretical approach

    NASA Astrophysics Data System (ADS)

    Hesabi, Maryam; Behjatmanesh-Ardakani, Reza

    2018-01-01

    Nowadays, an important process applied in the design of novel composite materials and drug delivery fields is the carboxylation of carbon nanotubes. In this work, we study the interaction of the anti-cancer drug hydroxyurea with carboxyl-functionalized zigzag carbon nanotubes (CNTs) by employing the method of the density functional theory (DFT) at B3LYP and CAM-B3LYP levels in gas and solvent phases. The results show that all complexes are energetically favorable, especially in the aqueous phase. The enthalpy energy values are negative in all cases, which indicate their exothermic adsorption nature. The presence of sbnd COOH groups would create enough free space on the nanotube surface for the adsorption between interacting atoms. Thus, these can increase the activity of CNTs. Data indicates that adsorption is dependent on the carboxyl sites of the nanotube as well as on the sites of the drug. Furthermore, the hydrogen-bonding interactions between drug and sbnd COOH-CNTs play an important role for the different kinds of adsorption observed.

  2. Density-functional theory for internal magnetic fields

    NASA Astrophysics Data System (ADS)

    Tellgren, Erik I.

    2018-01-01

    A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

  3. Nanotube-assisted protein deactivation

    NASA Astrophysics Data System (ADS)

    Joshi, Amit; Punyani, Supriya; Bale, Shyam Sundhar; Yang, Hoichang; Borca-Tasciuc, Theodorian; Kane, Ravi S.

    2008-01-01

    Conjugating proteins onto carbon nanotubes has numerous applications in biosensing, imaging and cellular delivery. However, remotely controlling the activity of proteins in these conjugates has never been demonstrated. Here we show that upon near-infrared irradiation, carbon nanotubes mediate the selective deactivation of proteins in situ by photochemical effects. We designed nanotube-peptide conjugates to selectively destroy the anthrax toxin, and also optically transparent coatings that can self-clean following either visible or near-infrared irradiation. Nanotube-assisted protein deactivation may be broadly applicable to the selective destruction of pathogens and cells, and will have applications ranging from antifouling coatings to functional proteomics.

  4. Carbon nanotubes as gene carriers: Focus on internalization pathways related to functionalization and properties.

    PubMed

    Caoduro, Cécile; Hervouet, Eric; Girard-Thernier, Corine; Gharbi, Tijani; Boulahdour, Hatem; Delage-Mourroux, Régis; Pudlo, Marc

    2017-02-01

    Carbon nanotubes represent promising transporters for delivery of DNA and other biomolecules into living cells. Various methods of CNTs surface functionalization have been developed. These are essential to improve CNTs dispersibility and permit their interactions with biological structures that broaden their use in advanced biomedical applications. The present review discusses the different single walled carbon nanotubes and multiwalled carbon nanotubes functionalization methods, leading to the formation of optimized and functionalized-CNT complexes with DNA. F-CNTs are recognized as efficient and promising gene carriers. Emphasis is then placed on the processes used by f-CNTs/DNA complexes to cross cell membranes. Energy independent pathways and uptake mechanisms dependent on energy, such as endocytosis or phagocytosis, are reported by many studies, and if these mechanisms seem contradictory at first sight, a detailed review of the literature illustrates that they are rather complementary. Preferential use of one or the other depends on the DNA and CNTs chemical nature and physical parameters, experimental procedures and cell types. Efficient non-viral gene delivery is desirable, yet challenging. CNTs appear as a promising solution to penetrate into cells and successfully deliver DNA. Moreover, the field of use of CNTs as gene carrier is large and is currently growing. This critical review summarizes the development and evaluation of CNTs as intracellular gene delivery system and provides an overview of functionalized CNTs/DNA cellular uptake mechanisms, depending on several parameters of CNTs/DNA complexes. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  5. A Thermal Model for Carbon Nanotube Interconnects

    PubMed Central

    Mohsin, Kaji Muhammad; Srivastava, Ashok; Sharma, Ashwani K.; Mayberry, Clay

    2013-01-01

    In this work, we have studied Joule heating in carbon nanotube based very large scale integration (VLSI) interconnects and incorporated Joule heating influenced scattering in our previously developed current transport model. The theoretical model explains breakdown in carbon nanotube resistance which limits the current density. We have also studied scattering parameters of carbon nanotube (CNT) interconnects and compared with the earlier work. For 1 µm length single-wall carbon nanotube, 3 dB frequency in S12 parameter reduces to ~120 GHz from 1 THz considering Joule heating. It has been found that bias voltage has little effect on scattering parameters, while length has very strong effect on scattering parameters. PMID:28348333

  6. Polyaniline modified graphene and carbon nanotube composite electrode for asymmetric supercapacitors of high energy density

    NASA Astrophysics Data System (ADS)

    Cheng, Qian; Tang, Jie; Shinya, Norio; Qin, Lu-Chang

    2013-11-01

    Graphene and single-walled carbon nanotube (CNT) composites are explored as the electrodes for supercapacitors by coating polyaniline (PANI) nano-cones onto the graphene/CNT composite to obtain graphene/CNT-PANI composite electrode. The graphene/CNT-PANI electrode is assembled with a graphene/CNT electrode into an asymmetric pseudocapacitor and a highest energy density of 188 Wh kg-1 and maximum power density of 200 kW kg-1 are achieved. The structure and morphology of the graphene/CNT composite and the PANI nano-cone coatings are characterized by both scanning electron microscopy and transmission electron microscopy. The excellent performance of the assembled supercapacitors is also discussed and it is attributed to (i) effective utilization of the large surface area of the three-dimensional network structure of graphene-based composite, (ii) the presence of CNT in the composite preventing graphene from re-stacking, and (ii) uniform and vertically aligned PANI coating on graphene offering increased electrical conductivity.

  7. Transport of polar and non-polar solvents through a carbon nanotube

    NASA Astrophysics Data System (ADS)

    Chopra, Manish; Phatak, Rohan; Choudhury, N.

    2013-02-01

    Transport of water through narrow pores is important in chemistry, biology and material science. In this work, we employ atomistic molecular dynamics (MD) simulations to carry out a comparative study of the transport of a polar and a non-polar solvent through a carbon nanotube (CNT). The flow of water as well as methane through the nanotube is estimated in terms of number of translocation events and is compared. Transport events occurred in bursts of unidirectional translocation pulses in both the cases. Probability density and cumulative probability distribution functions are obtained for the translocated particles and particles coming out from same side with respect to the time they spent in the nano channel.

  8. Optimisation of stability and charge transferability of ferrocene-encapsulated carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Prajongtat, Pongthep; Sriyab, Suwannee; Zentgraf, Thomas; Hannongbua, Supa

    2018-01-01

    Ferrocene-encapsulated carbon nanotubes (Fc@CNTs) became promising nanocomposite materials for a wide range of applications due to their superior catalytic, mechanical and electronic properties. To open up new windows of applications, the highly stable and charge transferable encapsulation complexes are required. In this work, we designed the new encapsulation complexes formed from ferrocene derivatives (FcR, where R = -CHO, -CH2OH, -CON3 and -PCl2) and single-walled carbon nanotubes (SWCNTs). The influence of diameter and chirality of the nanotubes on the stability, charge transferability and electronic properties of such complexes has been investigated using density functional theory. The calculations suggest that the encapsulation stability and charge transferability of the encapsulation complexes depend on the size and chirality of the nanotubes. FcR@SWCNTs are more stable than Fc@SWCNTs at the optimum tube diameter. The greatest charge transfer was observed for FcCH2OH@SWCNTs and Fc@SWCNTs since the Fe d levels of FcCH2OH and Fc are nearly equal and close to the Fermi energy level of the nanotubes. The obtained results pave the way to the design of new encapsulated ferrocene derivatives which can give rise to higher stability and charge transferability of the encapsulation complexes.

  9. Carbon Nanotube Conditioning: Ab Initio Simulations of the Effect of Interwall Interaction, Defects And Doping on the Electronic Properties of Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Castillo, Matias Soto

    Using carbon nanotubes for electrical conduction applications at the macroscale has been shown to be a difficult task for some time now, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present in bundles grown by current state-of-the-art reactors, so that the electrical conduction of a bundle or even wire may be enhanced. In our work, we have used first-principles density functional theory calculations to study the effect of interwall interaction, defects and doping on the electronic structure of metallic, semi-metal and semiconducting single- and double-walled carbon nanotubes in order to gain a clear picture of their properties. The electronic band gap for a range of zigzag single-walled carbon nanotubes with chiral indices (5,0) - (30,0) was obtained. Their properties were used as a stepping stone in the study of the interwall interaction in double-walled carbon nanotubes, from which it was found that the electronic band gap depends on the type of inner and outer tubes, average diameter, and interwall distance. The effect of vacancy defects was also studied for a range of single-walled carbon nanotubes. It was found that the electronic band gap is reduced for the entire range of zigzag carbon nanotubes, even at vacancy defects concentrations of less than 1%. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics of the adsorption doping of diatomic iodine. An ideal adsorption site

  10. Delivery of small interfering RNAs in human cervical cancer cells by polyethylenimine-functionalized carbon nanotubes

    PubMed Central

    2013-01-01

    Carbon nanotubes are capable of penetrating the cell membrane and are widely considered as potential carriers for gene or drug delivery. Because the C-C and C=C bonds in carbon nanotubes are nonpolar, functionalization is required for carbon nanotubes to interact with genes or drugs as well as to improve their biocompatibility. In this study, polyethylenimine (PEI)-functionalized single-wall (PEI-NH-SWNTs) and multiwall carbon nanotubes (PEI-NH-MWNTs) were produced by direct amination method. PEI functionalization increased the positive charge on the surface of SWNTs and MWNTs, allowing carbon nanotubes to interact electrostatically with the negatively charged small interfering RNAs (siRNAs) and to serve as nonviral gene delivery reagents. PEI-NH-MWNTs and PEI-NH-SWNTs had a better solubility in water than pristine carbon nanotubes, and further removal of large aggregates by centrifugation produced a stable suspension of reduced particle size and improved homogeneity and dispersity. The amount of grafted PEI estimated by thermogravimetric analysis was 5.08% (w/w) and 5.28% (w/w) for PEI-NH-SWNTs and PEI-NH-MWNTs, respectively. For the assessment of cytotoxicity, various concentrations of PEI-NH-SWNTs and PEI-NH-MWNTs were incubated with human cervical cancer cells, HeLa-S3, for 48 h. PEI-NH-SWNTs and PEI-NH-MWNTs induced cell deaths in a dose-dependent manner but were less cytotoxic compared to pure PEI. As determined by electrophoretic mobility shift assay, siRNAs directed against glyceraldehyde-3-phosphate dehydrogenase (siGAPDH) were completely associated with PEI-NH-SWNTs or PEI-NH-MWNTs at a PEI-NH-SWNT/siGAPDH or PEI-NH-MWNT/siGAPDH mass ratio of 80:1 or 160:1, respectively. Furthermore, PEI-NH-SWNTs and PEI-NH-MWNTs successfully delivered siGAPDH into HeLa-S3 cells at PEI-NH-SWNT/siGAPDH and PEI-NH-MWNT/siGAPDH mass ratios of 1:1 to 20:1, resulting in suppression of the mRNA level of GAPDH to an extent similar to that of DharmaFECT, a common transfection

  11. Understanding and controlling the rest potential of carbon nanotube-based supercapacitors for energy density enhancement

    NASA Astrophysics Data System (ADS)

    Yoo, Young-Eun; Park, Jinwoo; Kim, Woong

    2018-03-01

    We present a novel method for enhancing the energy density of an electrical double layer capacitor (EDLC). Surface modification of single-walled carbon nanotube (SWNT) electrodes significantly affects the rest potential (E0) of EDLCs; acid treatment and polyethyleneimine (PEI) coating of SWNTs shift E0 toward more positive and more negative values, respectively. Adjusting E0 towards the center of the electrolyte stability window can increase the cell voltage and hence the energy density. PEI coating on SWNTs increases the cell voltage from 0.8 V to 1.7 V in tetrabutylammonium perchlorate (TBAP)/tetrahydrofuran (THF) electrolyte, and from 2.5 V to 3.1 V in tetraethylammonium tetrafluoroborate (TEABF4)/3-cyanopropionic acid methyl ester (CPAME), respectively. Moreover, PEI-SWNT EDLCs exhibit excellent cycling stability (92% of capacitance retention over 10000 cycles). We attribute the shift in E0 to a change in the Fermi level of SWNTs owing to the surface charge modification. Injection of electrical charge into PEI-SWNTs consistently yielded similar trends and thus validated our hypothesis. Our results may help to push various electrolytes that have been overlooked so far to new frontiers for obtaining high energy-density supercapacitors.

  12. Atomistic Modeling of Thermal Conductivity of Epoxy Nanotube Composites

    NASA Astrophysics Data System (ADS)

    Fasanella, Nicholas A.; Sundararaghavan, Veera

    2016-05-01

    The Green-Kubo method was used to investigate the thermal conductivity as a function of temperature for epoxy/single wall carbon nanotube (SWNT) nanocomposites. An epoxy network of DGEBA-DDS was built using the `dendrimer' growth approach, and conductivity was computed by taking into account long-range Coulombic forces via a k-space approach. Thermal conductivity was calculated in the direction perpendicular to, and along the SWNT axis for functionalized and pristine SWNT/epoxy nanocomposites. Inefficient phonon transport at the ends of nanotubes is an important factor in the thermal conductivity of the nanocomposites, and for this reason discontinuous nanotubes were modeled in addition to long nanotubes. The thermal conductivity of the long, pristine SWNT/epoxy system is equivalent to that of an isolated SWNT along its axis, but there was a 27% reduction perpendicular to the nanotube axis. The functionalized, long SWNT/epoxy system had a very large increase in thermal conductivity along the nanotube axis (~700%), as well as the directions perpendicular to the nanotube (64%). The discontinuous nanotubes displayed an increased thermal conductivity along the SWNT axis compared to neat epoxy (103-115% for the pristine SWNT/epoxy, and 91-103% for functionalized SWNT/epoxy system). The functionalized system also showed a 42% improvement perpendicular to the nanotube, while the pristine SWNT/epoxy system had no improvement over epoxy. The thermal conductivity tensor is averaged over all possible orientations to see the effects of randomly orientated nanotubes, and allow for experimental comparison. Excellent agreement is seen for the discontinuous, pristine SWNT/epoxy nanocomposite. These simulations demonstrate there exists a threshold of the SWNT length where the best improvement for a composite system with randomly oriented nanotubes would transition from pristine SWNTs to functionalized SWNTs.

  13. Covalent Crosslinking of Carbon Nanotube Materials for Improved Tensile Strength

    NASA Technical Reports Server (NTRS)

    Baker, James S.; Miller, Sandi G.; Williams, Tiffany A.; Meador, Michael A.

    2013-01-01

    Carbon nanotubes have attracted much interest in recent years due to their exceptional mechanical properties. Currently, the tensile properties of bulk carbon nanotube-based materials (yarns, sheets, etc.) fall far short of those of the individual nanotube elements. The premature failure in these materials under tensile load has been attributed to inter-tube sliding, which requires far less force than that needed to fracture individual nanotubes.1,2 In order for nanotube materials to achieve their full potential, methods are needed to restrict this tube-tube shear and increase inter-tube forces.Our group is examining covalent crosslinking between the nanotubes as a means to increase the tensile properties of carbon nanotube materials. We are working with multi-walled carbon nanotube (MWCNT) sheet and yarn materials obtained from commercial sources. Several routes to functionalize the nanotubes have been examined including nitrene, aryl diazonium, and epoxide chemistries. The functional nanotubes were crosslinked through small molecule or polymeric bridges. Additionally, electron beam irradiation induced crosslinking of the non-functional and functional nanotube materials was conducted. For example, a nanotube sheet material containing approximately 3.5 mol amine functional groups exhibited a tensile strength of 75 MPa and a tensile modulus of 1.16 GPa, compared to 49 MPa and 0.57 GPa, respectively, for the as-received material. Electron beam irradiation (2.2x 1017 ecm2) of the same amine-functional sheet material further increased the tensile strength to 120 MPa and the modulus to 2.61 GPa. This represents approximately a 150 increase in tensile strength and a 360 increase in tensile modulus over the as-received material with only a 25 increase in material mass. Once we have optimized the nanotube crosslinking methods, the performance of these materials in polymer matrix composites will be evaluated.

  14. A mean-density model of ionic surfactants for the dispersion of carbon nanotubes in aqueous solutions

    NASA Astrophysics Data System (ADS)

    Joung, Young Soo

    2018-05-01

    We propose a new analytical model of ionic surfactants used for the dispersion of carbon nanotubes (CNTs) in aqueous solutions. Although ionic surfactants are commonly used to facilitate the dispersion of CNTs in aqueous solutions, understanding the dispersion process is challenging and time-consuming owing to its complexity and nonlinearity. In this work, we develop a mean-density model of ionic surfactants to simplify the calculation of interaction forces between CNTs stabilized by ionic surfactants. Using this model, we can evaluate various interaction forces between the CNTs and ionic surfactants under different conditions. The dispersion mechanism is investigated by estimating the potential of mean force (PMF) as a function of van der Waals forces, electrostatic forces, interfacial tension, and osmotic pressure. To verify the proposed model, we compare the PMFs derived using our method with those derived from molecular dynamics simulations using comparable CNTs and ionic surfactants. Notably, for stable dispersions, the osmotic pressure and interfacial energy are important for long-range and short-range interactions, respectively, in comparison with the effect of electrostatic forces. Our model effectively prescribes specific surfactants and their concentrations to achieve stable aqueous suspensions of CNTs.

  15. Physicochemical and bioactive properties of innovative resin-based materials containing functional halloysite-nanotubes fillers.

    PubMed

    Degrazia, Felipe Weidenbach; Leitune, Vicente Castelo Branco; Takimi, Antonio Shigueaki; Collares, Fabrício Mezzomo; Sauro, Salvatore

    2016-09-01

    This study aimed to assess the degree of conversion, microhardness, solvent degradation, contact angle, surface free energy and bioactivity (e.g., mineral precipitation) of experimental resin-based materials containing, pure or triclosan-encapsulated, aluminosilicate-(halloysite) nanotubes. An experimental resin blend was prepared using bis-GMA/TEGDMA, 75/25wt% (control). Halloysite nanotubes (HNT) doped with or without triclosan (TCN) were first analyzed using transmission electron microscopy (TEM). HNT or HNT/TCN fillers were incorporated into the resin blend at different concentrations (5, 10, and 20wt%). Seven experimental resins were created and the degree of conversion, microhardness, solvent degradation and contact angle were assessed. Bioactive mineral precipitation induced by the experimental resins was evaluated through Raman spectroscopy and SEM-EDX. TEM showed a clear presence of TCN particles inside the tubular lumen and along the outer surfaces of the halloysite nanotubes. The degree of conversion, surface free energy, microhardness, and mineral deposition of polymers increased with higher amount of HNTs. Conversely, the higher the amount (20wt%) of TCN-loaded HNTs the lower the microhardness of the experimental resins. The incorporation of pure or TCN-loaded aluminosilicate-(halloysite) nanotubes into resin-based materials increase the bioactivity of such experimental restorative materials and promotes mineral deposition. Therefore, innovative resin-based materials containing functional halloysite-nanotube fillers may represent a valuable alternative for therapeutic minimally invasive treatments. Copyright © 2016 The Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

  16. Advances and prospects on biomolecules functionalized carbon nanotubes.

    PubMed

    Cui, Daxiang

    2007-01-01

    In recent years, functionalization of carbon nanotubes (CNTs) with biomolecules such as nucleotide acids, proteins, and polymers as well as cells have emerged as a new exciting field. Theoretical and experimental studies of structure and function of bio-inspired CNT composites have made great advances. The importance of nucleic acids, proteins, and polymers to the fundamental developments in CNT-based bio-nano-composites or devices has been recognized. In particular, biomechanics, biochemistry, thermodynamics, electronic, optical, and magnetic properties of the bio-inspired CNT composites have become a new interdisciplinary frontier in life science and nanomaterial science. Here we review some of the main advances in this field over the past few years, explore the application prospects, and discuss the issues, approaches, and challenges, with the aim of stimulating a broader interest in developing CNT-based bio-nanotechnology.

  17. A computational NMR study on zigzag aluminum nitride nanotubes

    NASA Astrophysics Data System (ADS)

    Bodaghi, Ali; Mirzaei, Mahmoud; Seif, Ahmad; Giahi, Masoud

    2008-12-01

    A computational nuclear magnetic resonance (NMR) study is performed to investigate the electronic structure properties of the single-walled zigzag aluminum nitride nanotubes (AlNNTs). The chemical-shielding (CS) tensors are calculated at the sites of Al-27 and N-15 nuclei in three structural forms of AlNNT including H-saturated, Al-terminated, and N-terminated ones. The structural forms are firstly optimized and then the calculated CS tensors in the optimized structures are converted to chemical-shielding isotropic (CSI) and chemical-shielding anisotropic (CSA) parameters. The calculated parameters reveal that various Al-27 and N-15 nuclei are divided into some layers with equivalent electrostatic properties; furthermore, Al and N can act as Lewis base and acid, respectively. In the Al-terminated and N-terminated forms of AlNNT, in which one mouth of the nanotube is terminated by aluminum and nitrogen nuclei, respectively, just the CS tensors of the nearest nuclei to the mouth of the nanotube are significantly changed due to removal of saturating hydrogen atoms. Density functional theory (DFT) calculations are performed using GAUSSIAN 98 package of program.

  18. Grafting of Conductive Polymers onto the Functionalized Carbon Nanotubes

    DTIC Science & Technology

    2010-08-23

    2,5- benzimidazole )/carbon nanotube composite film” Journal of Polymer Science, Part A: Polymer Chemistry 2010, 48, 1067. 3. Han, S.-W.; Oh, S.-J...34Synthesis and Characterization of poly(2,5- benzimidazole ) (ABPBI) Grafted CArbon Nanotubes." MRS. 2009 fall meeting, Prepr. Boston, MA, November 30

  19. Characterization of functionalized multiwalled carbon nanotubes for use in an enzymatic sensor.

    PubMed

    Guadarrama-Fernández, Leonor; Chanona-Pérez, Jorge; Manzo-Robledo, Arturo; Calderón-Domínguez, Georgina; Martínez-Rivas, Adrián; Ortiz-López, Jaime; Vargas-García, Jorge Roberto

    2014-10-01

    Carbon nanotubes (CNT) have proven to be materials with great potential for the construction of biosensors. Development of fast, simple, and low cost biosensors to follow reactions in bioprocesses, or to detect food contaminants such as toxins, chemical compounds, and microorganisms, is presently an important research topic. This report includes microscopy and spectroscopy to characterize raw and chemically modified multiwall carbon nanotubes (MWCNTs) synthesized by chemical vapor deposition with the intention of using them as the active transducer in bioprocessing sensors. MWCNT were simultaneously purified and functionalized by an acid mixture involving HNO3-H2SO4 and amyloglucosidase attached onto the chemically modified MWCNT surface. A 49.0% decrease in its enzymatic activity was observed. Raw, purified, and enzyme-modified MWCNTs were analyzed by scanning and transmission electron microscopy and Raman and X-ray photoelectron spectroscopy. These studies confirmed purification and functionalization of the CNTs. Finally, cyclic voltammetry electrochemistry was used for electrical characterization of CNTs, which showed promising results that can be useful for construction of electrochemical biosensors applied to biological areas.

  20. Spectral function from Reduced Density Matrix Functional Theory

    NASA Astrophysics Data System (ADS)

    Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

    2015-03-01

    In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

  1. Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

    PubMed

    Kvaal, Simen; Helgaker, Trygve

    2015-11-14

    The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

  2. Carbon nanotube-based black coatings

    NASA Astrophysics Data System (ADS)

    Lehman, J.; Yung, C.; Tomlin, N.; Conklin, D.; Stephens, M.

    2018-03-01

    Coatings comprising carbon nanotubes are very black, that is, characterized by uniformly low reflectance over a broad range of wavelengths from the visible to far infrared. Arguably, there is no other material that is comparable. This is attributable to the intrinsic properties of graphitic material as well as the morphology (density, thickness, disorder, and tube size). We briefly describe a history of other coatings such as nickel phosphorous, gold black, and carbon-based paints and the comparable structural morphology that we associate with very black coatings. The need for black coatings is persistent for a variety of applications ranging from baffles and traps to blackbodies and thermal detectors. Applications for space-based instruments are of interest and we present a review of space qualification and the results of outgassing measurements. Questions of nanoparticle safety depend on the nanotube size and aspect ratio as well as the nature and route of exposure. We describe the growth of carbon nanotube forests along with the catalyst requirements and temperature limitations. We also describe coatings derived from carbon nanotubes and applied like paint. Building the measurement apparatus and determining the optical properties of something having negligible reflectance are challenging and we summarize the methods and means for such measurements. There exists information in the literature for effective media approximations to model the dielectric function of vertically aligned arrays. We summarize this along with the refractive index of graphite from the literature that is necessary for modeling the optical properties. In our experience, the scientific questions can be overshadowed by practical matters, so we provide an appendix of recipes for making as-grown and sprayed coatings along with an example of reflectance measurements.

  3. Hydrothermally Driven Transformation of Oxygen Functional Groups at Multiwall Carbon Nanotubes for Improved Electrocatalytic Applications.

    PubMed

    Suryanto, Bryan H R; Chen, Sheng; Duan, Jingjing; Zhao, Chuan

    2016-12-28

    The role of carbon nanotubes in the advancement of energy conversion and storage technologies is undeniable. In particular, carbon nanotubes have attracted significant applications for electrocatalysis. However, one central issue related to the use of carbon nanotubes is the required oxidative pretreatment that often leads to significant damage of graphitic structures which deteriorates their electrochemical properties. Traditionally, the oxidized carbon nanomaterials are treated at high temperature under an inert atmosphere to repair the oxidation-induced defect sites, which simultaneously removes a significant number of oxygen functional groups. Nevertheless, recent studies have shown that oxygen functional groups on the surface of MWCNT are the essential active centers for a number of important electrocatalytic reactions such as hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR). Herein we first show that hydrothermal treatment as a mild method to improve the electrochemical properties and activities of surface-oxidized MWCNT for OER, HER, and ORR without significantly altering the oxygen content. The results indicate that hydrothermal treatment could potentially repair the defects without significantly reducing the pre-existing oxygen content, which has never been achieved before with conventional high-temperature annealing treatment.

  4. Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

    NASA Astrophysics Data System (ADS)

    Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Hajikolaee, Fatemeh Haji; Balakhanava, Iryna; Alnajjar, Radwan

    2018-05-01

    In the present work the adsorption properties of the molecule Resveratrol (RSV) (trans-3,5,4‧-Trihydroxystilbene) on CNT(8,0-10) nanotube was investigated by Density Functional Theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds RSV and CNT(8,0-10) nanotube on the electronic properties, chemical shift tensors and natural charge were determined and discussed. The electronic spectra of the RSV and the complex CNT(8,0-10)/RSV in the gaseous phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for investigation of the maximum wavelength value of the RSV before and after the non-bonded interaction with the CNT(8,0-10) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex RSV at maximum wavelength.

  5. Electromechanics in MoS2 and WS2: nanotubes vs. monolayers

    PubMed Central

    Ghorbani-Asl, Mahdi; Zibouche, Nourdine; Wahiduzzaman, Mohammad; Oliveira, Augusto F.; Kuc, Agnieszka; Heine, Thomas

    2013-01-01

    The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial strain even induces an semiconductor-metal transition. Providing strain through mechanical contacts is difficult for TMD monolayers, but state-of-the-art for TMD nanotubes. We show using density-functional theory that similar electromechanical properties as in monolayer and bulk TMDs are found for large diameter TMD single- (SWNT) and multi-walled nanotubes (MWNTs). The semiconductor-metal transition occurs at elongations of 16%. We show that Raman signals of the in-plane and out-of-plane lattice vibrations depend significantly and linearly on the strain, showing that Raman spectroscopy is an excellent tool to determine the strain of the individual nanotubes and hence monitor the progress of nanoelectromechanical experiments in situ. TMD MWNTs show twice the electric conductance compared to SWNTs, and each wall of the MWNTs contributes to the conductance proportional to its diameter. PMID:24129919

  6. Design of covalently functionalized carbon nanotubes filled with metal oxide nanoparticles for imaging, therapy, and magnetic manipulation.

    PubMed

    Liu, Xiaojie; Marangon, Iris; Melinte, Georgian; Wilhelm, Claire; Ménard-Moyon, Cécilia; Pichon, Benoit P; Ersen, Ovidiu; Aubertin, Kelly; Baaziz, Walid; Pham-Huu, Cuong; Bégin-Colin, Sylvie; Bianco, Alberto; Gazeau, Florence; Bégin, Dominique

    2014-11-25

    Nanocomposites combining multiple functionalities in one single nano-object hold great promise for biomedical applications. In this work, carbon nanotubes (CNTs) were filled with ferrite nanoparticles (NPs) to develop the magnetic manipulation of the nanotubes and their theranostic applications. The challenges were both the filling of CNTs with a high amount of magnetic NPs and their functionalization to form biocompatible water suspensions. We propose here a filling process using CNTs as nanoreactors for high-yield in situ growth of ferrite NPs into the inner carbon cavity. At first, NPs were formed inside the nanotubes by thermal decomposition of an iron stearate precursor. A second filling step was then performed with iron or cobalt stearate precursors to enhance the encapsulation yield and block the formed NPs inside the tubes. Water suspensions were then obtained by addition of amino groups via the covalent functionalization of the external surface of the nanotubes. Microstructural and magnetic characterizations confirmed the confinement of NPs into the anisotropic structure of CNTs making them suitable for magnetic manipulations and MRI detection. Interactions of highly water-dispersible CNTs with tumor cells could be modulated by magnetic fields without toxicity, allowing control of their orientation within the cell and inducing submicron magnetic stirring. The magnetic properties were also used to quantify CNTs cellular uptake by measuring the cell magnetophoretic mobility. Finally, the photothermal ablation of tumor cells could be enhanced by magnetic stimulus, harnessing the hybrid properties of NP loaded-CNTs.

  7. Electrical conductivity and electromagnetic interference shielding of epoxy nanocomposite foams containing functionalized multi-wall carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Li, Jiantong; Zhang, Guangcheng; Zhang, Hongming; Fan, Xun; Zhou, Lisheng; Shang, Zhengyang; Shi, Xuetao

    2018-01-01

    Epoxy/functionalized multi-wall carbon nanotube (EP/F-MWCNT) microcellular foams were fabricated through a supercritical CO2 (scCO2) foaming method. MWCNTs with carboxylation treatment were disentangled by using alpha-zirconium phosphate (ZrP) assisting dispersion method and functionalized with sulfanilamide. The F-MWCNTs were redispersed in acetone for mixing with epoxy resins to prepare nanocomposites. It was found that the dispersion of MWCNTs could be improved, thus heterogeneous nucleation effect of F-MWCNTs took place effectively during the foaming process, resulting in the formation of microcellular structure with larger cell density and smaller cell size. The volume conductivity and electromagnetic interference shielding performance of foamed EP/F-MWCNT nanocomposites were studied. When the F-MWCNT addition was 5 wt%, the conductivity of the foamed EP/F-MWCNT nanocomposites was 3.02 × 10-4 S/cm and the EMI shielding effectiveness (SE) reached 20.5 dB, significantly higher than the corresponding results of nanocomposite counterparts, indicating that introducing microcellular structure in EP/F-MWCNT nanocomposites would beneficial to improve their electrical conductivity and electromagnetic interference shielding performance.

  8. The Dynamic Response and Vibration of Functionally Graded Carbon Nanotube-Reinforced Composite (FG-CNTRC) Truncated Conical Shells Resting on Elastic Foundations

    PubMed Central

    Nguyen Dinh, Duc; Nguyen, Pham Dinh

    2017-01-01

    Based on the classical shell theory, the linear dynamic response of functionally graded carbon nanotube-reinforced composite (FG-CNTRC) truncated conical shells resting on elastic foundations subjected to dynamic loads is presented. The truncated conical shells are reinforced by single-walled carbon nanotubes (SWCNTs) that vary according to the linear functions of the shell thickness. The motion equations are solved by the Galerkin method and the fourth-order Runge–Kutta method. In numerical results, the influences of geometrical parameters, elastic foundations, natural frequency parameters, and nanotube volume fraction of FG-CNTRC truncated conical shells are investigated. The proposed results are validated by comparing them with those of other authors. PMID:29057821

  9. Single-particle energies and density of states in density functional theory

    NASA Astrophysics Data System (ADS)

    van Aggelen, H.; Chan, G. K.-L.

    2015-07-01

    Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

  10. Density-dependent covariant energy density functionals

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lalazissis, G. A.

    2012-10-20

    Relativistic nuclear energy density functionals are applied to the description of a variety of nuclear structure phenomena at and away fromstability line. Isoscalar monopole, isovector dipole and isoscalar quadrupole giant resonances are calculated using fully self-consistent relativistic quasiparticle randomphase approximation, based on the relativistic Hartree-Bogoliubovmodel. The impact of pairing correlations on the fission barriers in heavy and superheavy nuclei is examined. The role of pion in constructing desnity functionals is also investigated.

  11. High-performance supercapacitors based on vertically aligned carbon nanotubes and nonaqueous electrolytes

    NASA Astrophysics Data System (ADS)

    Kim, Byungwoo; Chung, Haegeun; Kim, Woong

    2012-04-01

    We demonstrate the high performance of supercapacitors fabricated with vertically aligned carbon nanotubes and nonaqueous electrolytes such as ionic liquids and conventional organic electrolytes. Specific capacitance, maximum power and energy density of the supercapacitor measured in ionic liquid were ˜75 F g-1, ˜987 kW kg-1 and ˜27 W h kg-1, respectively. The high power performance was consistently indicated by a fast relaxation time constant of 0.2 s. In addition, electrochemical oxidation of the carbon nanotubes improved the specific capacitance (˜158 F g-1) and energy density (˜53 W h kg-1). Both high power and energy density could be attributed to the fast ion transport realized by the alignment of carbon nanotubes and the wide operational voltage defined by the ionic liquid. The demonstrated carbon-nanotube- and nonaqueous-electrolyte-based supercapacitors show great potential for the development of high-performance energy storage devices.

  12. High-performance supercapacitors based on vertically aligned carbon nanotubes and nonaqueous electrolytes.

    PubMed

    Kim, Byungwoo; Chung, Haegeun; Kim, Woong

    2012-04-20

    We demonstrate the high performance of supercapacitors fabricated with vertically aligned carbon nanotubes and nonaqueous electrolytes such as ionic liquids and conventional organic electrolytes. Specific capacitance, maximum power and energy density of the supercapacitor measured in ionic liquid were ~75 F g(-1), ~987 kW kg(-1) and ~27 W h kg(-1), respectively. The high power performance was consistently indicated by a fast relaxation time constant of 0.2 s. In addition, electrochemical oxidation of the carbon nanotubes improved the specific capacitance (~158 F g(-1)) and energy density (~53 W h kg(-1)). Both high power and energy density could be attributed to the fast ion transport realized by the alignment of carbon nanotubes and the wide operational voltage defined by the ionic liquid. The demonstrated carbon-nanotube- and nonaqueous-electrolyte-based supercapacitors show great potential for the development of high-performance energy storage devices. © 2012 IOP Publishing Ltd

  13. Template directed synthesis of plasmonic gold nanotubes with tunable IR absorbance.

    PubMed

    Bridges, Colin R; Schon, Tyler B; DiCarmine, Paul M; Seferos, Dwight S

    2013-04-01

    A nearly parallel array of pores can be produced by anodizing aluminum foils in acidic environments. Applications of anodic aluminum oxide (AAO) membranes have been under development since the 1990's and have become a common method to template the synthesis of high aspect ratio nanostructures, mostly by electrochemical growth or pore-wetting. Recently, these membranes have become commercially available in a wide range of pore sizes and densities, leading to an extensive library of functional nanostructures being synthesized from AAO membranes. These include composite nanorods, nanowires and nanotubes made of metals, inorganic materials or polymers. Nanoporous membranes have been used to synthesize nanoparticle and nanotube arrays that perform well as refractive index sensors, plasmonic biosensors, or surface enhanced Raman spectroscopy (SERS) substrates, as well as a wide range of other fields such as photo-thermal heating, permselective transport, catalysis, microfluidics, and electrochemical sensing. Here, we report a novel procedure to prepare gold nanotubes in AAO membranes. Hollow nanostructures have potential application in plasmonic and SERS sensing, and we anticipate these gold nanotubes will allow for high sensitivity and strong plasmon signals, arising from decreased material dampening.

  14. Controlled preparation of carbon nanotube-iron oxide nanoparticle hybrid materials by a modified wet impregnation method

    NASA Astrophysics Data System (ADS)

    Tsoufis, Τheodoros; Douvalis, Alexios P.; Lekka, Christina E.; Trikalitis, Pantelis N.; Bakas, Thomas; Gournis, Dimitrios

    2013-09-01

    We report a novel, simple, versatile, and reproducible approach for the in situ synthesis of iron oxide nanoparticles (NP) on the surface of carbon nanotubes (CNT). Chemically functionalized single- or multi-wall CNT were used as nanotemplates for the synthesis of a range of very small (<10 nm) ferrimagnetic and/or anti-ferromagnetic iron oxide NP on their surface. For the synthesis of the hybrid materials, we employed for the first time a modified wet impregnation method involving the adsorption of ferric cations (as nanoparticle's precursor) on the functionalized nanotube surface and the subsequent interaction with acetic acid vapors followed by calcination at 400 °C under different atmospheres (air, argon, and oxygen). X-ray diffraction, transmission electron microscopy, Mössbauer spectroscopy, and magnetization measurements were used to study in-detail the morphology, size, and type of crystalline phases in the resulting hybrid materials. In addition, Raman measurements were used to monitor possible structural changes of the nanotubes during the synthetic approach. The experimental results were further supported by density functional theory calculations. These calculations were also used to disclose, how the type of the carbon nanotube template affects the nature and the size of the resulting NP in the final hybrids.

  15. The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study.

    PubMed

    Wang, Yue; Zhang, Juan; Huang, Gang; Yao, Xinhua; Shao, Qingyi

    2014-12-01

    Rapid developments of the silicon electronics industry have close to the physical limits and nanotube materials are the ideal materials to replace silicon for the preparation of next generation electronic devices. Boron-carbon-nitrogen nanotubes (BCNNT) can be formed by joining carbon nanotube (CNT) and boron nitride nanotube (BNNT) segments, and BC2N nanotubes have been widely and deeply studied. Here, we employed first-principles calculations based on density function theory (DFT) to study the structure, stability, and electronic properties of ultra thin (4 Å diameter) BC2N nanotubes. Our results showed that the cross sections of BC2N nanotubes can transform from round to oval when CNT and BNNT segments are parallel to the tube axis. It results when the curvature of BNNT segments become larger than CNT segments. Further, we found the stability of BC2N nanotubes is sensitive to the number of B-N bonds, and the phase segregation of BNNT and CNT segments is energetically favored. We also obtained that all (3,3) BC2N nanotubes are semiconductor, whereas (5,0) BC2N nanotubes are conductor when CNT and BNNT segments are perpendicular to the tube axis; and semiconductor when CNT and BNNT segments are parallel to the tube axis. These electronic properties are abnormal when compared to the relative big ones.

  16. First-principles investigation on structural and electronic properties of antimonene nanoribbons and nanotubes

    NASA Astrophysics Data System (ADS)

    Nagarajan, V.; Chandiramouli, R.

    2018-03-01

    The electronic properties of antimonene nanotubes and nanoribbons hydrogenated along the zigzag and armchair borders are investigated with the help of density functional theory (DFT) method. The structural stability of antimonene nanostructures is confirmed with the formation energy. The electronic properties of hydrogenated zigzag and armchair antimonene nanostructures are studied in terms of highest occupied molecular orbital (HOMO) & lowest unoccupied molecular orbital (LUMO) gap and density of states (DOS) spectrum. Moreover, due to the influence of buckled orientation, hydrogen passivation and width of antimonene nanostructures, the HOMO-LUMO gap widens in the range of 0.15-0.41 eV. The findings of the present study confirm that the electronic properties of antimonene nanostructures can be tailored with the influence of width, orientation of the edges, passivation with hydrogen and morphology of antimonene nanostructures (nanoribbons, nanotubes), which can be used as chemical sensor and for spintronic devices.

  17. Highly Conductive Aromatic Functionalized Multi-Walled Carbon Nanotube for Inkjet Printable High Performance Supercapacitor Electrodes

    PubMed Central

    Attri, Pankaj

    2015-01-01

    We report the functionalization of multiwalled carbon nanotubes (MWCNT) via the 1,3-dipolar [3+2] cycloaddition of aromatic azides, which resulted in a detangled CNT as shown by transmission electron microscopy (TEM). Carboxylic moieties (-COOH) on aromatic azide result in highly stable aqueous dispersion (max. conc. ~ 10 mg/mL H2O), making the suitable for inkjet printing. Printed patterns on polyethylene terephthalate (PET) flexible substrate exhibit low sheet resistivity ~65 Ω. cm, which is attributed to enhanced conductivity. Fabricated Supercapacitors (SC) assembled using these printed substrates exhibit good electrochemical performance in organic as well as aqueous electrolytes. High energy and power density (57.8 Wh/kg and 0.85 kW/kg) in 1M H2SO4 aqueous electrolyte demonstrate the excellent performance of the proposed supercapacitor. Capacitive retention varies from ~85–94% with columbic efficiency ~95% after 1000 charge/discharge cycles in different electrolytes, demonstrating the excellent potential of the device for futuristic power applications. PMID:26153688

  18. Method of making carbon nanotube composite materials

    DOEpatents

    O'Bryan, Gregory; Skinner, Jack L; Vance, Andrew; Yang, Elaine Lai; Zifer, Thomas

    2014-05-20

    The present invention is a method of making a composite polymeric material by dissolving a vinyl thermoplastic polymer, un-functionalized carbon nanotubes and hydroxylated carbon nanotubes and optionally additives in a solvent to make a solution and removing at least a portion of the solvent after casting onto a substrate to make thin films. The material has enhanced conductivity properties due to the blending of the un-functionalized and hydroxylated carbon nanotubes.

  19. The new age of carbon nanotubes: an updated review of functionalized carbon nanotubes in electrochemical sensors.

    PubMed

    Gao, Chao; Guo, Zheng; Liu, Jin-Huai; Huang, Xing-Jiu

    2012-03-21

    Since the discovery of carbon nanotubes (CNTs), they have drawn considerable research attention and have shown great potential application in many fields due to their unique structural, mechanical, and electronic properties. However, their native insolubility severely holds back the process of application. In order to overcome this disadvantage and broaden the scope of their application, chemical functionalization of CNTs has attracted great interest over the past several decades and produced various novel hybrid materials with specific applications. Notably, the rapid development of functionalized CNTs used as electrochemical sensors has been successfully witnessed. In this featured article, the recent progress of electrochemical sensors based on functionalized CNTs is discussed and classified according to modifiers covering organic (oxygen functional groups, small organic molecules, polymers, DNA, protein, etc.), inorganic (metal nanoparticles, metal oxide, etc.) and organic-inorganic hybrids. By employing some representative examples, it will be demonstrated that functionalized CNTs as templates, carriers, immobilizers and transducers are promising for the construction of electrochemical sensors. This journal is © The Royal Society of Chemistry 2012

  20. Molecular imprinted polymer functionalized carbon nanotube sensors for detection of saccharides

    NASA Astrophysics Data System (ADS)

    Badhulika, Sushmee; Mulchandani, Ashok

    2015-08-01

    In this work, we report the synthesis and fabrication of an enzyme-free sugar sensor based on molecularly imprinted polymer (MIP) on the surface of single walled carbon nanotubes (SWNTs). Electropolymerization of 3-aminophenylboronic acid (3-APBA) in the presence of 10 M d-fructose and fluoride at neutral pH conditions resulted in the formation of a self-doped, molecularly imprinted conducting polymer (MICP) via the formation of a stable anionic boronic ester complex between poly(aniline boronic acid) and d-fructose. Template removal generated binding sites on the polymer matrix that were complementary to d-fructose both in structure, i.e., shape, size, and positioning of functional groups, thus enabling sensing of d-fructose with enhanced affinity and specificity over non-MIP based sensors. Using carbon nanotubes along with MICPs helped to develop an efficient electrochemical sensor by enhancing analyte recognition and signal generation. These sensors could be regenerated and used multiple times unlike conventional affinity based biosensors which suffer from physical and chemical stability.

  1. ZnO Functionalization of Surface Pre-treated Multi-walled Carbon Nanotubes for Methane Sensing

    EPA Science Inventory

    Bare carbon nanotubes (CNTs) cannot be used to sense most gases due to poor bonding between the chemically inert graphitic surface and the different compounds CNTs are exposed to. Consequently, for gas sensing applications, functionalization of CNTs with reactive compounds is req...

  2. Self-assembly formation of Bi-functional Co3O4/MnO2-CNTs hybrid catalysts for achieving both high energy/power density and cyclic ability of rechargeable zinc-air battery

    PubMed Central

    Xu, Nengneng; Liu, Yuyu; Zhang, Xia; Li, Xuemei; Li, Aijun; Qiao, Jinli; Zhang, Jiujun

    2016-01-01

    α-MnO2 nanotubes-supported Co3O4 (Co3O4/MnO2) and its carbon nanotubes (CNTs)-hybrids (Co3O4/MnO2-CNTs) have been successfully developed through a facile two-pot precipitation reaction and hydrothermal process, which exhibit the superior bi-functional catalytic activity for both ORR and OER. The high performance is believed to be induced by the hybrid effect among MnO2 nanotubes, hollow Co3O4 and CNTs, which can produce a synergetic enhancement. When integrated into the practical primary and electrochemically rechargeable Zn-air batteries, such a hybrid catalyst can give a discharge peak power density as high as 450 mW cm−2. At 1.0 V of cell voltage, a current density of 324 mA cm−2 is achieved. This performance is superior to all reported non-precious metal catalysts in literature for zinc-air batteries and significantly outperforms the state-of-the-art platinum-based catalyst. Particularly, the rechargeable Zn-air battery can be fabricated into all-solid-state one through a simple solid-state approach, which exhibits an excellent peak power density of 62 mW cm−2, and the charge and discharge potentials remain virtually unchanged during the overall cycles, which is comparable to the one with liquid electrolyte. PMID:27646032

  3. Self-assembly formation of Bi-functional Co3O4/MnO2-CNTs hybrid catalysts for achieving both high energy/power density and cyclic ability of rechargeable zinc-air battery.

    PubMed

    Xu, Nengneng; Liu, Yuyu; Zhang, Xia; Li, Xuemei; Li, Aijun; Qiao, Jinli; Zhang, Jiujun

    2016-09-20

    α-MnO2 nanotubes-supported Co3O4 (Co3O4/MnO2) and its carbon nanotubes (CNTs)-hybrids (Co3O4/MnO2-CNTs) have been successfully developed through a facile two-pot precipitation reaction and hydrothermal process, which exhibit the superior bi-functional catalytic activity for both ORR and OER. The high performance is believed to be induced by the hybrid effect among MnO2 nanotubes, hollow Co3O4 and CNTs, which can produce a synergetic enhancement. When integrated into the practical primary and electrochemically rechargeable Zn-air batteries, such a hybrid catalyst can give a discharge peak power density as high as 450 mW cm(-2). At 1.0 V of cell voltage, a current density of 324 mA cm(-2) is achieved. This performance is superior to all reported non-precious metal catalysts in literature for zinc-air batteries and significantly outperforms the state-of-the-art platinum-based catalyst. Particularly, the rechargeable Zn-air battery can be fabricated into all-solid-state one through a simple solid-state approach, which exhibits an excellent peak power density of 62 mW cm(-2), and the charge and discharge potentials remain virtually unchanged during the overall cycles, which is comparable to the one with liquid electrolyte.

  4. Trap-state-dominated suppression of electron conduction in carbon nanotube thin-film transistors.

    PubMed

    Qian, Qingkai; Li, Guanhong; Jin, Yuanhao; Liu, Junku; Zou, Yuan; Jiang, Kaili; Fan, Shoushan; Li, Qunqing

    2014-09-23

    The often observed p-type conduction of single carbon nanotube field-effect transistors is usually attributed to the Schottky barriers at the metal contacts induced by the work function differences or by the doping effect of the oxygen adsorption when carbon nanotubes are exposed to air, which cause the asymmetry between electron and hole injections. However, for carbon nanotube thin-film transistors, our contrast experiments between oxygen doping and electrostatic doping demonstrate that the doping-generated transport barriers do not introduce any observable suppression of electron conduction, which is further evidenced by the perfect linear behavior of transfer characteristics with the channel length scaling. On the basis of the above observation, we conclude that the environmental adsorbates work by more than simply shifting the Fermi level of the CNTs; more importantly, these adsorbates cause a poor gate modulation efficiency of electron conduction due to the relatively large trap state density near the conduction band edge of the carbon nanotubes, for which we further propose quantitatively that the adsorbed oxygen-water redox couple is responsible.

  5. Strategically functionalized carbon nanotubes as the ultrasensitive electrochemical probe for picomolar detection of sildenafil citrate (Viagra).

    PubMed

    Gopalan, Anantha Iyengar; Lee, Kwang Pill; Komathi, Shanmugasundaram

    2011-02-15

    The present work demonstrates the utility of the functionalized carbon nanotubes, poly(4-aminobenzene sulfonic acid) (PABS) grafted multiwalled carbon nanotubes, MWNT-g-PABS, as an electrode modifier towards achieving ultrasensitive detection of a model drug, sildenafil citrate (SC). PABS units in MWNT-g-PABS interact with SC, pre-concentrate and accumulate at the surface. The electron transduction from SC to electrode is augmented via MWNT-g-PABS. As a result, the MWNT-g-PABS modified electrode exhibited ultrasensitive (57.7 μA/nM) and selective detection of SC with a detection limit of 4.7 pM. The present work provides scope towards targeting ultrasensitivity for the detection of biomolecules/drug through rational design and incorporation of appropriate chemical components to carbon nanotubes. Copyright © 2010 Elsevier B.V. All rights reserved.

  6. Exfoliation in ecstasy: liquid crystal formation and concentration-dependent debundling observed for single-wall nanotubes dispersed in the liquid drug γ-butyrolactone

    NASA Astrophysics Data System (ADS)

    Bergin, Shane D.; Nicolosi, Valeria; Giordani, Silvia; de Gromard, Antoine; Carpenter, Leslie; Blau, Werner J.; Coleman, Jonathan N.

    2007-11-01

    Large-scale debundling of single-walled nanotubes has been demonstrated by dilution of nanotube dispersions in the solvent γ-butyrolactone. This liquid, sometimes referred to as 'liquid ecstasy', is well known for its narcotic properties. At high concentrations the dispersions form an anisotropic, liquid crystalline phase which can be removed by mild centrifugation. At lower concentrations an isotropic phase is observed with a biphasic region at intermediate concentrations. By measuring the absorbance before and after centrifugation, as a function of concentration, the relative anisotropic and isotropic nanotube concentrations can be monitored. The upper limit of the pure isotropic phase was CNT~0.004 mg ml-1, suggesting that this can be considered the nanotube dispersion limit in γ-butyrolactone. After centrifugation, the dispersions are stable against sedimentation and further aggregation for a period of 8 weeks at least. Atomic-force-microscopy studies on films deposited from the isotropic phase reveal that the bundle diameter distribution decreases dramatically as concentration is decreased. Detailed data analysis suggests the presence of an equilibrium bundle number density. A population of individual nanotubes is always observed which increases with decreasing concentration until almost 40% of all dispersed objects are individual nanotubes at a concentration of 6 × 10-4 mg ml-1. The number density of individual nanotubes peaks at a concentration of ~6 × 10-3 mg ml-1 where almost 10% of the nanotubes by mass are individualized.

  7. A molecular dynamics study on Young's modulus and tribology of carbon nanotube reinforced styrene-butadiene rubber.

    PubMed

    Chawla, Raj; Sharma, Sumit

    2018-03-18

    Styrene-butadiene rubber is a copolymer widely used in making car tires and has excellent abrasion resistance. The Young's modulus and tribology of pure styrene butadiene rubber (SBR) polymer and carbon nanotube reinforced polymer composites have been investigated using molecular dynamics simulations. The mechanism of enhanced tribology properties using carbon nanotube has been studied and discussed. The obtained Young's modulus shows the enhancement in mechanical properties of SBR polymer when carbon nanotubes are used as reinforcement. The concentration, temperature and velocity profiles, radial distribution function, frictional stresses, and cohesive energy density are calculated and analyzed in detail. The Young's modulus of SBR matrix increases about 29.16% in the presence of the 5% CNT. The atom movement velocity and average cohesive energy density in the friction area of pure SBR matrix was found to be more than that of the CNT/SBR composite. Graphical abstract Initial and final conditions of (a) pure SBR matrix and (b) CNT/SBR matrix subjected toshear loading and frictional stresses of top Fe layers of both pure SBR and CNT/SBR composite.

  8. Self-assembled one dimensional functionalized metal-organic nanotubes (MONTs) for proton conduction.

    PubMed

    Panda, Tamas; Kundu, Tanay; Banerjee, Rahul

    2012-06-04

    Two self-assembled isostructural functionalized metal-organic nanotubes have been synthesized using 5-triazole isophthalic acid (5-TIA) with In(III) and Cd(II). In- and Cd-5TIA possess one-dimensional (1D) nanotubular architecture and show proton conductivity along regular 1D channels, measured as 5.35 × 10(-5) and 3.61 × 10(-3) S cm(-1) respectively.

  9. Supported Lipid Bilayer/Carbon Nanotube Hybrids

    NASA Astrophysics Data System (ADS)

    Zhou, Xinjian; Moran-Mirabal, Jose; Craighead, Harold; McEuen, Paul

    2007-03-01

    We form supported lipid bilayers on single-walled carbon nanotubes and use this hybrid structure to probe the properties of lipid membranes and their functional constituents. We first demonstrate membrane continuity and lipid diffusion over the nanotube. A membrane-bound tetanus toxin protein, on the other hand, sees the nanotube as a diffusion barrier whose strength depends on the diameter of the nanotube. Finally, we present results on the electrical detection of specific binding of streptavidin to biotinylated lipids with nanotube field effect transistors. Possible techniques to extract dynamic information about the protein binding events will also be discussed.

  10. Intracellular degradation of chemically functionalized carbon nanotubes using a long-term primary microglial culture model.

    PubMed

    Bussy, Cyrill; Hadad, Caroline; Prato, Maurizio; Bianco, Alberto; Kostarelos, Kostas

    2016-01-07

    Chemically functionalized carbon nanotubes (f-CNTs) have been used in proof-of-concept studies to alleviate debilitating neurological conditions. Previous in vivo observations in brain tissue have suggested that microglia - acting as resident macrophages of the brain - play a critical role in the internalization of f-CNTs and their partial in situ biodegradation following a stereotactic administration in the cortex. At the same time, several reports have indicated that immune cells such as neutrophils, eosinophils and even macrophages could participate in the processing of carbon nanomaterials via oxidation processes leading to degradation, with surface properties acting as modulators of CNT biodegradability. In this study we questioned whether degradability of f-CNTs within microglia could be modulated depending on the type of surface functionalization used. We investigated the kinetics of degradation of multi-walled carbon nanotubes (MWNTs) functionalized via different chemical strategies that were internalized within isolated primary microglia over three months. A cellular model of rat primary microglia that can be maintained in cell culture for a long period of time was first developed. The Raman structural signature of the internalized f-CNTs was then studied directly in cells over a period of up to three months, following a single exposure to a non-cytotoxic concentration of three different f-CNTs (carboxylated, aminated and both carboxylated and aminated). Structural modifications suggesting partial but continuous degradation were observed for all nanotubes irrespective of their surface functionalization. Carboxylation was shown to promote more pronounced structural changes inside microglia over the first two weeks of the study.

  11. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

    2017-12-01

    The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

  12. Free vibration of functionally graded carbon nanotube reinforced composite cylindrical panels with general elastic supports

    NASA Astrophysics Data System (ADS)

    Xie, Fei; Tang, Jinyuan; Wang, Ailun; Shuai, Cijun; Wang, Qingshan

    2018-05-01

    In this paper, a unified solution for vibration analysis of the functionally graded carbon nanotube reinforced composite (FG-CNTRC) cylindrical panels with general elastic supports is carried out via using the Ritz method. The excellent accuracy and reliability of the present method are compared with the results of the classical boundary cases found in the literature. New results are given for vibration characteristics of FG-CNTRC cylindrical panels with various boundary conditions. The effects of the elastic restraint parameters, thickness, subtended angle and volume fraction of carbon nanotubes on the free vibration characteristic of the cylindrical panels are also reported.

  13. Hyperthermia in low aspect-ratio magnetic nanotubes for biomedical applications

    NASA Astrophysics Data System (ADS)

    Gutierrez-Guzman, D. F.; Lizardi, L. I.; Otálora, J. A.; Landeros, P.

    2017-03-01

    A simple model for the magnetization reversal process of low aspect-ratio ferromagnetic nanotubes (MNTs) is presented. Because of advantages over other geometries, these structures are interesting for biomedical applications, such as magnetic hyperthermia cancer therapy, where the heat released during magnetic reversal is used to destroy tumors. For example, the tubular geometry provides two independent functional surfaces that may be selectively manipulated and also gives a storage cavity. Owing to their large surface to weight ratio and low mass density, MNTs are not decanted by gravity. We calculated magnetic phase diagrams, energy barriers, nucleation fields, and the amount of dissipated heat and specific absorption rate for magnetite nanotubes. The geometrical parameters were varied, and simple formulae were used to optimize the tube response under alternating excitation, as required for magnetic hyperthermia applications.

  14. Biobatteries and biofuel cells with biphenylated carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Stolarczyk, Krzysztof; Kizling, Michał; Majdecka, Dominika; Żelechowska, Kamila; Biernat, Jan F.; Rogalski, Jerzy; Bilewicz, Renata

    2014-03-01

    Single-walled carbon nanotubes (SWCNTs) covalently biphenylated are used for the construction of cathodes in a flow biobattery and in flow biofuel cell. Zinc covered with a hopeite layer is the anode in the biobattery and glassy carbon electrode covered with bioconjugates of single-walled carbon nanotubes with glucose oxidase and catalase is the anode of the biofuel cell. The potentials of the electrodes are measured vs. the Ag/AgCl reference electrode under changing loads of the fuel cell/biobattery. The power density of the biobattery with biphenylated nanotubes at the cathode is ca. 0.6 mW cm-2 and the open circuit potential is ca. 1.6 V. In order to obtain larger power densities and voltages three biobatteries are connected in a series which leads to the open circuit potential of ca. 4.8 V and power density 2.1 mW cm-2 at 3.9 V under 100 kΩ load. The biofuel cell shows power densities of ca. 60 μW cm-2 at 20 kΩ external resistance but the open circuit potential for such biofuel cell is only 0.5 V. The biobattery showing significantly larger power densities and open circuit voltages are especially useful for testing novel cathodes and applications such as powering units for clocks and sensing devices.

  15. Augmented Photoelectrochemical Efficiency of ZnO/TiO2 Nanotube Heterostructures

    NASA Astrophysics Data System (ADS)

    Boda, Muzaffar Ahmad; Shah, Mohammad Ashraf

    2017-11-01

    ZnO/TiO2 nanotube heterostructures have been fabricated by electrodeposition of ZnO microcrystals over electrochemically anodized TiO2 nanotube arrays. The resulting ZnO/TiO2 nanotube heterostructures showed enhanced photocurrent density of 5.72 mA cm-2, about 1.5 times the value of 3.68 mA cm-2 shown by bare compact TiO2 nanotubes. This enhanced photocurrent density of the ZnO/TiO2 nanotube heterostructures is due to high electron mobility in the ZnO crystals, thereby decreasing the electron-hole recombination process, good interfacial quality between the ZnO and TiO2 structures, and a proposed smooth charge-transfer mechanism due to band bending at the interface. The morphological features of the as-prepared heterostructures were determined by field-emission scanning electron microscopy (FESEM). The crystallinity and phase purity of the samples were confirmed by x-ray diffraction (XRD) analysis. The light absorption properties of the prepared samples were investigated by ultraviolet-visible diffuse reflectance spectroscopy (UV-Vis DRS). The photoelectrochemical efficiency of bare and ZnO-modified TiO2 nanotube heterostructures was determined by electrochemical analyzer.

  16. A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics

    PubMed Central

    2016-01-01

    The design and synthesis of functional self-assembled nanostructures is frequently an empirical process fraught with critical knowledge gaps about atomic-level structure in these noncovalent systems. Here, we report a structural model for a semiconductor nanotube formed via the self-assembly of naphthalenediimide-lysine (NDI-Lys) building blocks determined using experimental 13C–13C and 13C–15N distance restraints from solid-state nuclear magnetic resonance supplemented by electron microscopy and X-ray powder diffraction data. The structural model reveals a two-dimensional-crystal-like architecture of stacked monolayer rings each containing ∼50 NDI-Lys molecules, with significant π-stacking interactions occurring both within the confines of the ring and along the long axis of the tube. Excited-state delocalization and energy transfer are simulated for the nanotube based on time-dependent density functional theory and an incoherent hopping model. Remarkably, these calculations reveal efficient energy migration from the excitonic bright state, which is in agreement with the rapid energy transfer within NDI-Lys nanotubes observed previously using fluorescence spectroscopy. PMID:26120375

  17. Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes.

    PubMed

    Muhammad, Shabbir; Nakano, Masayoshi; Al-Sehemi, Abdullah G; Irfan, Ahmad; Chaudhry, Aijaz Rasool; Tonami, Takayoshi; Ito, Soichi; Kishi, Ryohei; Kitagawa, Yasutaka

    2018-06-06

    Contrary to the enormous number of previous studies on carbon nanotubes (CNTs), herein, we realized the origin of the intrinsic open-shell diradical character and second hyperpolarizability γ using a broken symmetry approach. This study was inspired by our recent findings (S. Muhammad, et al., Nanoscale, 2016, 8, 17998 and Nakano, et al., J. Phys. Chem. C, 2016, 120, 1193). We performed structural modifications through a unique asymmetric donor-nanotube framework, which led to a novel paradigm of modified CNTs with tunable open-shell diradical character and remarkably superior NLO response properties. Interestingly, asymmetry and diradical character were found to be the crucial factors to modulate the second hyperpolarizability γ. We initially performed a comparative analysis of the diradical characters and γ amplitudes of boron nitride nanotubes (BNNTs) and CNTs possessing significant ionic characters and covalent characters, respectively. The basic findings for these simple configurations were further extended to the donor-acceptor CNT paradigm, which finally led to excellent asymmetric donor-CNT configurations with remarkably larger γ amplitudes. Furthermore, among the CNTs, finite length zigzag CNT(6,0)3 were modified with different donor-acceptor configurations. Interestingly, for the first time, unique donor-nanotube configurations [1,4-(NH2)2CNT-(6,0)3 and 1,4-(NH2)2CNT-(6,0)5] were found; they showed significantly robust γ amplitudes as large as 2519 × 103 and 4090 × 103 a.u. at the LC-UBLYP(μ = 0.33)/6-31G* level of theory. Additionally, several molecular level insights have been obtained for these novel donor-nanotube configurations using their odd electron densities, molecular electrostatic maps, densities of states and γ density analyses to highlight the realization of these novel materials for highly efficient optical and NLO applications.

  18. Synthesis and characterization of novel low density polyethylene-multiwall carbon nanotube porous composites

    NASA Astrophysics Data System (ADS)

    Rizvi, Reza; Kim, Jae-Kyung; Naguib, Hani

    2009-10-01

    This study details the synthesis and characterization of novel porous composites of low density polyethylene (PE) and multiwalled carbon nanotubes (MWNT). PE-MWNT composites were prepared by melt blending the components in a twin screw compounder and porous structures were produced by a batch technique using CO2 as the solvent. The composites were characterized for dispersion using scanning electron microscopy and transmission electron microscopy; the results indicate a finely dispersed MWNT phase in PE. Thermal, rheological, electrical and mechanical properties of the composites were characterized and results indicate an electrical and rheological percolation threshold concentration of between 1 and 2 wt% MWNT in PE. Substantial improvements in the mechanical and electrical properties of PE were observed with the addition of 5 wt% MWNT. The porous PE-MWNT composites fabricated in this study were found to be conductive and have potential applications as anti-static materials for electrostatic discharge prevention.

  19. Controlled functionalization of carbonaceous fibers for asymmetric solid-state micro-supercapacitors with high volumetric energy density.

    PubMed

    Yu, Dingshan; Goh, Kunli; Zhang, Qiang; Wei, Li; Wang, Hong; Jiang, Wenchao; Chen, Yuan

    2014-10-22

    A 1.8 V asymmetric solid-state flexible micro-supercapacitor is designed with one MnO2 -coated reduced graphene oxide/single-walled carbon nanotube (rGO/SWCNT) composite fiber as positive electrode and one nitrogen-doped rGO/SWCNT fiber as negative electrode, which demonstrates ultrahigh volumetric energy density, comparable to some thin-film lithium batteries, along with high power density, long cycle life, and good flexibility. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    DOE PAGES

    Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

    2017-11-20

    The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

  1. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

    The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

  2. Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol-water binary mixture--a molecular dynamics and ONIOM investigation.

    PubMed

    Balamurugan, Kanagasabai; Baskar, Prathab; Kumar, Ravva Mahesh; Das, Sumitesh; Subramanian, Venkatesan

    2014-11-28

    The present work utilizes classical molecular dynamics simulations to investigate the covalent functionalization of carbon nanotubes (CNTs) and their interaction with ethylene glycol (EG) and water molecules. The MD simulation reveals the dispersion of functionalized carbon nanotubes and the prevention of aggregation in aqueous medium. Further, residue-wise radial distribution function (RRDF) and atomic radial distribution function (ARDF) calculations illustrate the extent of interaction of -OH and -COOH functionalized CNTs with water molecules and the non-functionalized CNT surface with EG. As the presence of the number of functionalized nanotubes increases, enhancement in the propensity for the interaction with water molecules can be observed. However, the same trend decreases for the interaction of EG molecules. In addition, the ONIOM (M06-2X/6-31+G**:AM1) calculations have also been carried out on model systems to quantitatively determine the interaction energy (IE). It is found from these calculations that the relative enhancement in the interaction of water molecules with functionalized CNTs is highly favorable when compared to the interaction of EG.

  3. Fluidic nanotubes and devices

    DOEpatents

    Yang, Peidong [Berkeley, CA; He, Rongrui [El Cerrito, CA; Goldberger, Joshua [Berkeley, CA; Fan, Rong [El Cerrito, CA; Wu, Yiying [Albany, CA; Li, Deyu [Albany, CA; Majumdar, Arun [Orinda, CA

    2008-04-08

    Fluidic nanotube devices are described in which a hydrophilic, non-carbon nanotube, has its ends fluidly coupled to reservoirs. Source and drain contacts are connected to opposing ends of the nanotube, or within each reservoir near the opening of the nanotube. The passage of molecular species can be sensed by measuring current flow (source-drain, ionic, or combination). The tube interior can be functionalized by joining binding molecules so that different molecular species can be sensed by detecting current changes. The nanotube may be a semiconductor, wherein a tubular transistor is formed. A gate electrode can be attached between source and drain to control current flow and ionic flow. By way of example an electrophoretic array embodiment is described, integrating MEMs switches. A variety of applications are described, such as: nanopores, nanocapillary devices, nanoelectrophoretic, DNA sequence detectors, immunosensors, thermoelectric devices, photonic devices, nanoscale fluidic bioseparators, imaging devices, and so forth.

  4. Fluidic nanotubes and devices

    DOEpatents

    Yang, Peidong; He, Rongrui; Goldberger, Joshua; Fan, Rong; Wu, Yiying; Li, Deyu; Majumdar, Arun

    2010-01-10

    Fluidic nanotube devices are described in which a hydrophilic, non-carbon nanotube, has its ends fluidly coupled to reservoirs. Source and drain contacts are connected to opposing ends of the nanotube, or within each reservoir near the opening of the nanotube. The passage of molecular species can be sensed by measuring current flow (source-drain, ionic, or combination). The tube interior can be functionalized by joining binding molecules so that different molecular species can be sensed by detecting current changes. The nanotube may be a semiconductor, wherein a tubular transistor is formed. A gate electrode can be attached between source and drain to control current flow and ionic flow. By way of example an electrophoretic array embodiment is described, integrating MEMs switches. A variety of applications are described, such as: nanopores, nanocapillary devices, nanoelectrophoretic, DNA sequence detectors, immunosensors, thermoelectric devices, photonic devices, nanoscale fluidic bioseparators, imaging devices, and so forth.

  5. Membranes with functionalized carbon nanotube pores for selective transport

    DOEpatents

    Bakajin, Olgica; Noy, Aleksandr; Fornasiero, Francesco; Park, Hyung Gyu; Holt, Jason K; Kim, Sangil

    2015-01-27

    Provided herein composition and methods for nanoporous membranes comprising single walled, double walled, or multi-walled carbon nanotubes embedded in a matrix material. Average pore size of the carbon nanotube can be 6 nm or less. These membranes are a robust platform for the study of confined molecular transport, with applications in liquid and gas separations and chemical sensing including desalination, dialysis, and fabric formation.

  6. The functionalization and characterization of multi-walled carbon nanotubes (MWCNTs)

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Abdullah, Mohd Pauzi; Center of Water Analysis and Research; Zulkepli, Siti Aminah

    2015-09-25

    Functionalization is the process of introducing chemical functional groups on the surface of the material. In this study, a multi-walled carbon nanotube (MWCNTs) was functionalized by oxidation treatment using concentrated nitric acid. The functionalized and pristine MWCNTs were analyzed by using Fourier Transform Infrared Spectroscopy (FT-IR) and X-Ray Diffraction (XRD). The XRD patterns exhibit the graphitic properties for all samples. Besides, the XRD results also demonstrate that the percent of crystallinity of MWCNTs increases as the duration of acid treatment increases. The percent of crystallinity increases from 66% to 80% when the pristine MWCNT treated for 12 hours with additionalmore » 12 hours reflux process with nitric acid. The IR spectrum for the 12 hours-treated MWCNTs shows the formation of carboxyl functional group. Additional 12 hours reflux process with nitric acid on the 12 hours-treated MWCNTs have shown the loss of existing carboxyl group and only hydroxyl group formed.« less

  7. Electron transport in extended carbon-nanotube/metal contacts: Ab initio based Green function method

    NASA Astrophysics Data System (ADS)

    Fediai, Artem; Ryndyk, Dmitry A.; Cuniberti, Gianaurelio

    2015-04-01

    We have developed a new method that is able to predict the electrical properties of the source and drain contacts in realistic carbon nanotube field effect transistors (CNTFETs). It is based on large-scale ab initio calculations combined with a Green function approach. For the first time, both internal and external parts of a realistic CNT-metal contact are taken into account at the ab initio level. We have developed the procedure allowing direct calculation of the self-energy for an extended contact. Within the method, it is possible to calculate the transmission coefficient through a contact of both finite and infinite length; the local density of states can be determined in both free and embedded CNT segments. We found perfect agreement with the experimental data for Pd and Al contacts. We have explained why CNTFETs with Pd electrodes are p -type FETs with ohmic contacts, which can carry current close to the ballistic limit (provided contact length is large enough), whereas in CNT-Al contacts transmission is suppressed to a significant extent, especially for holes.

  8. Locality of correlation in density functional theory.

    PubMed

    Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano

    2016-08-07

    The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

  9. Carbon nanotube transistors scaled to a 40-nanometer footprint.

    PubMed

    Cao, Qing; Tersoff, Jerry; Farmer, Damon B; Zhu, Yu; Han, Shu-Jen

    2017-06-30

    The International Technology Roadmap for Semiconductors challenges the device research community to reduce the transistor footprint containing all components to 40 nanometers within the next decade. We report on a p-channel transistor scaled to such an extremely small dimension. Built on one semiconducting carbon nanotube, it occupies less than half the space of leading silicon technologies, while delivering a significantly higher pitch-normalized current density-above 0.9 milliampere per micrometer at a low supply voltage of 0.5 volts with a subthreshold swing of 85 millivolts per decade. Furthermore, we show transistors with the same small footprint built on actual high-density arrays of such nanotubes that deliver higher current than that of the best-competing silicon devices under the same overdrive, without any normalization. We achieve this using low-resistance end-bonded contacts, a high-purity semiconducting carbon nanotube source, and self-assembly to pack nanotubes into full surface-coverage aligned arrays. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

  10. Soluble organic nanotubes for catalytic systems

    NASA Astrophysics Data System (ADS)

    Xiong, Linfeng; Yang, Kunran; Zhang, Hui; Liao, Xiaojuan; Huang, Kun

    2016-03-01

    In this paper, we report a novel method for constructing a soluble organic nanotube supported catalyst system based on single-molecule templating of core-shell bottlebrush copolymers. Various organic or metal catalysts, such as sodium prop-2-yne-1-sulfonate (SPS), 1-(2-(prop-2-yn-1-yloxy)ethyl)-1H-imidazole (PEI) and Pd(OAc)2 were anchored onto the tube walls to functionalize the organic nanotubes via copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction. Depending on the ‘confined effect’ and the accessible cavity microenvironments of tubular structures, the organic nanotube catalysts showed high catalytic efficiency and site-isolation features. We believe that the soluble organic nanotubes will be very useful for the development of high performance catalyst systems due to their high stability of support, facile functionalization and attractive textural properties.

  11. Soluble organic nanotubes for catalytic systems.

    PubMed

    Xiong, Linfeng; Yang, Kunran; Zhang, Hui; Liao, Xiaojuan; Huang, Kun

    2016-03-18

    In this paper, we report a novel method for constructing a soluble organic nanotube supported catalyst system based on single-molecule templating of core–shell bottlebrush copolymers. Various organic or metal catalysts, such as sodium prop-2-yne-1-sulfonate (SPS), 1-(2-(prop-2-yn-1-yloxy)ethyl)-1H-imidazole (PEI) and Pd(OAc)2 were anchored onto the tube walls to functionalize the organic nanotubes via copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction. Depending on the 'confined effect' and the accessible cavity microenvironments of tubular structures, the organic nanotube catalysts showed high catalytic efficiency and site-isolation features. We believe that the soluble organic nanotubes will be very useful for the development of high performance catalyst systems due to their high stability of support, facile functionalization and attractive textural properties.

  12. Effective Trapping of Lithium Polysulfides Using a Functionalized Carbon Nanotube-Coated Separator for Lithium-Sulfur Cells with Enhanced Cycling Stability.

    PubMed

    Ponraj, Rubha; Kannan, Aravindaraj G; Ahn, Jun Hwan; Lee, Jae Hee; Kang, Joonhee; Han, Byungchan; Kim, Dong-Won

    2017-11-08

    The critical issues that hinder the practical applications of lithium-sulfur batteries, such as dissolution and migration of lithium polysulfides, poor electronic conductivity of sulfur and its discharge products, and low loading of sulfur, have been addressed by designing a functional separator modified using hydroxyl-functionalized carbon nanotubes (CNTOH). Density functional theory calculations and experimental results demonstrate that the hydroxyl groups in the CNTOH provoked strong interaction with lithium polysulfides and resulted in effective trapping of lithium polysulfides within the sulfur cathode side. The reduction in migration of lithium polysulfides to the lithium anode resulted in enhanced stability of the lithium electrode. The conductive nature of CNTOH also aided to efficiently reutilize the adsorbed reaction intermediates for subsequent cycling. As a result, the lithium-sulfur cell assembled with a functional separator exhibited a high initial discharge capacity of 1056 mAh g -1 (corresponding to an areal capacity of 3.2 mAh cm -2 ) with a capacity fading rate of 0.11% per cycle over 400 cycles at 0.5 C rate.

  13. In silico assembly and nanomechanical characterization of carbon nanotube buckypaper.

    PubMed

    Cranford, Steven W; Buehler, Markus J

    2010-07-02

    Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements as well as the time- and length-scales accessible to atomistic level molecular dynamics modeling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used to attain a representative mesoscopic buckypaper model that circumvents the need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single- and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2-3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures.

  14. In silico assembly and nanomechanical characterization of carbon nanotube buckypaper

    NASA Astrophysics Data System (ADS)

    Cranford, Steven W.; Buehler, Markus J.

    2010-07-01

    Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements as well as the time- and length-scales accessible to atomistic level molecular dynamics modeling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used to attain a representative mesoscopic buckypaper model that circumvents the need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single- and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2-3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures.

  15. Evaluation of nanostructural, mechanical, and biological properties of collagen-nanotube composites.

    PubMed

    Tan, Wei; Twomey, John; Guo, Dongjie; Madhavan, Krishna; Li, Min

    2010-06-01

    Collagen I is an essential structural and mechanical building block of various tissues, and it is often used as tissue-engineering scaffolds. However, collagen-based constructs reconstituted in vitro often lacks robust fiber structure, mechanical stability, and molecule binding capability. To enhance these performances, the present study developed 3-D collagen-nanotube composite constructs with two types of functionalized carbon nanotubes, carboxylated nanotubes and covalently functionalized nanotubes (CFNTs). The influences of nanotube functionalization and loading concentration on the collagen fiber structure, mechanical property, biocompatibility, and molecule binding were examined. Results revealed that surface modification and loading concentration of nanotubes determined the interactions between nanotubes and collagen fibrils, thus altering the structure and property of nanotube-collagen composites. Scanning electron microscopy and confocal microscopy revealed that the incorporation of CFNT in collagen-based constructs was an effective means of restructuring collagen fibrils because CFNT strongly bound to collagen molecules inducing the formation of larger fibril bundles. However, increased nanotube loading concentration caused the formation of denser fibril network and larger aggregates. Static stress-strain tests under compression showed that the addition of nanotube into collagen-based constructs did not significantly increase static compressive moduli. Creep/recovery testing under compression revealed that CFNT-collagen constructs showed improved mechanical stability under continuous loading. Testing with endothelial cells showed that biocompatibility was highly dependent on nanotube loading concentration. At a low loading level, CFNT-collagen showed higher endothelial coverage than the other tested constructs or materials. Additionally, CFNT-collagen showed capability of binding to other biomolecules to enhance the construct functionality. In conclusion

  16. Study of electron transport in the functionalized nanotubes and their impact on the electron transfer in the active site of horseradish peroxidase

    NASA Astrophysics Data System (ADS)

    Feizabadi, Mina; Ajloo, Davood; Soleymanpour, Ahmad; Faridnouri, Hassan

    2018-05-01

    Electrochemical characterization of functionalized carbon nanotubes (f-CNT) including carboxyl (CNT-COOH), amine (CNT-NH2) and hydroxyl (CNT-OH) functional groups were studied using differential pulse voltammetry (DPV). The current-voltage (I-V) curves were obtained from each system and the effect of f-CNT on redox interaction of horseradish peroxidase (HRP) immobilized on the electrode surface was investigated. The non-equilibrium Green's function (NEGF) combined with density functional theory (DFT) were used to study the transport properties of f-CNT. Additionally, the effect of the number of functional groups on transport properties of CNT, I-V characteristics, electronic transmission coefficients and spatial distribution of f-CNTs have been calculated and analyzed. The results showed that the carboxyl derivative has larger transmission coefficients and current value than other f-CNTs. Then, the effect of functional groups on the electron transport in heme group of HRP is discussed. Finally, the effect of a covalent bond between active site amino acids and amine functional group of CNT was investigated and discussed.

  17. Organosilane functionalization of halloysite nanotubes for enhanced loading and controlled release.

    PubMed

    Yuan, Peng; Southon, Peter D; Liu, Zongwen; Kepert, Cameron J

    2012-09-21

    The surfaces of naturally occurring halloysite nanotubes were functionalized with γ-aminopropyltriethoxysilane (APTES), which was found to have a substantial effect on the loading and subsequent release of a model dye molecule. APTES was mostly anchored at the internal lumen surface of halloysite through covalent grafting, forming a functionalized surface covered by aminopropyl groups. The dye loading of the functionalized halloysite was 32% greater than that of the unmodified sample, and the release from the functionalized halloysite was dramatically prolonged as compared to that from the unmodified one. Dye release was prolonged at low pH and the release at pH 3.5 was approximately three times slower than that at pH 10.0. These results demonstrate that organosilane functionalization makes pH an external trigger for controlling the loading of guest on halloysite and the subsequent controlled release.

  18. Theoretical prediction of mutual influence between phospholipid and nanotube during their interaction

    NASA Astrophysics Data System (ADS)

    Glukhova, O. E.; Slepchenkov, M. M.

    2016-03-01

    Using hybrid quantum mechanics/molecular mechanics (QM/MM) model we carried out investigation of interaction between phospholipid and carbon nanotube during indentation of high density lipoprotein (HDL). The object of investigation is armchair carbon nanotube with various diameters range from 0.5 to 1 nm. In a coarse of molecular dynamics study it is found that phospholipid partially penetrate into the cavity of nanotube with the chirality (7,7) and diameter of 0.9 nm. However, the entire molecule does not fit into nanospace of tube (7,7), so part of the head and the second phospholipid tail remain outside the carbon nanostructures. Using semi-empirical PM6 method it is established that during the indentation process the charged structured molecule fragments forming the high-density lipoprotein create local electric field near carbon nanotube (CNT) and continuously change electronic structure of CNT. However, the tube is not destroyed because the fields do not exceed the critical values of strength. The redistribution of the electron density on atom is observed in each time point.

  19. TLM-PSD model for optimization of energy and power density of vertically aligned carbon nanotube supercapacitor

    PubMed Central

    Ghosh, Arunabha; Le, Viet Thong; Bae, Jung Jun; Lee, Young Hee

    2013-01-01

    Electrochemical capacitors with fast charging-discharging rates are very promising for hybrid electric vehicle industries including portable electronics. Complicated pore structures have been implemented in active materials to increase energy storage capacity, which often leads to degrade dynamic response of ions. In order to understand this trade-off phenomenon, we report a theoretical model based on transmission line model which is further combined with pore size distribution function. The model successfully explained how pores length, and pore radius of active materials and electrolyte conductivity can affect capacitance and dynamic performance of different capacitors. The powerfulness of the model was confirmed by comparing with experimental results of a micro-supercapacitor consisted of vertically aligned multiwalled carbon nanotubes (v-MWCNTs), which revealed a linear current increase up to 600 Vs−1 scan rate demonstrating an ultrafast dynamic behavior, superior to randomly entangled singlewalled carbon nanotube device, which is clearly explained by the theoretical model. PMID:24145831

  20. Efficient Organometallic Spin Filter between Single-Wall Carbon Nanotube or Graphene Electrodes

    NASA Astrophysics Data System (ADS)

    Koleini, Mohammad; Paulsson, Magnus; Brandbyge, Mads

    2007-05-01

    We present a theoretical study of spin transport in a class of molecular systems consisting of an organometallic benzene-vanadium cluster placed in between graphene or single-wall carbon-nanotube-model contacts. Ab initio modeling is performed by combining spin density functional theory and nonequilibrium Green’s function techniques. We consider weak and strong cluster-contact bonds. Depending on the bonding we find from 73% (strong bonds) up to 99% (weak bonds) spin polarization of the electron transmission, and enhanced polarization with increased cluster length.

  1. Carbon nanotube materials for hydrogen storage

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dillon, A.C.; Parilla, P.A.; Jones, K.M.

    1998-08-01

    Carbon single-wall nanotubes (SWNTs) are essentially elongated pores of molecular dimensions and are capable of adsorbing hydrogen at relatively high temperatures and low pressures. This behavior is unique to these materials and indicates that SWNTs are the ideal building block for constructing safe, efficient, and high energy density adsorbents for hydrogen storage applications. In past work the authors developed methods for preparing and opening SWNTs, discovered the unique adsorption properties of these new materials, confirmed that hydrogen is stabilized by physical rather than chemical interactions, measured the strength of interaction to be {approximately} 5 times higher than for adsorption onmore » planar graphite, and performed infrared absorption spectroscopy to determine the chemical nature of the surface terminations before, during, and after oxidation. This year the authors have made significant advances in synthesis and characterization of SWNT materials so that they can now prepare gram quantities of high-purity SWNT samples and measure and control the diameter distribution of the tubes by varying key parameters during synthesis. They have also developed methods which purify nanotubes and cut nanotubes into shorter segments. These capabilities provide a means for opening the tubes which were unreactive to the oxidation methods that successfully opened tubes, and offer a path towards organizing nanotube segments to enable high volumetric hydrogen storage densities. They also performed temperature programmed desorption spectroscopy on high purity carbon nanotube material obtained from collaborator Prof. Patrick Bernier and finished construction of a high precision Seivert`s apparatus which will allow the hydrogen pressure-temperature-composition phase diagrams to be evaluated for SWNT materials.« less

  2. Current-induced changes of migration energy barriers in graphene and carbon nanotubes.

    PubMed

    Obodo, J T; Rungger, I; Sanvito, S; Schwingenschlögl, U

    2016-05-21

    An electron current can move atoms in a nanoscale device with important consequences for the device operation and breakdown. We perform first principles calculations aimed at evaluating the possibility of changing the energy barriers for atom migration in carbon-based systems. In particular, we consider the migration of adatoms and defects in graphene and carbon nanotubes. Although the current-induced forces are large for both the systems, in graphene the force component along the migration path is small and therefore the barrier height is little affected by the current flow. In contrast, the same barrier is significantly reduced in carbon nanotubes as the current increases. Our work also provides a real-system numerical demonstration that current-induced forces within density functional theory are non-conservative.

  3. Biochemical functionalization of peptide nanotubes with phage displayed peptides

    NASA Astrophysics Data System (ADS)

    Swaminathan, Swathi; Cui, Yue

    2016-09-01

    The development of a general approach for the biochemical functionalization of peptide nanotubes (PNTs) could open up existing opportunities in both fundamental studies as well as a variety of applications. PNTs are spontaneously assembled organic nanostructures made from peptides. Phage display has emerged as a powerful approach for identifying selective peptide binding motifs. Here, we demonstrate for the first time the biochemical functionalization of PNTs via peptides identified from a phage display peptide library. The phage-displayed peptides are shown to recognize PNTs. These advances further allow for the development of bifunctional peptides for the capture of bacteria and the self-assembly of silver particles onto PNTs. We anticipate that these results could provide significant opportunities for using PNTs in both fundamental studies and practical applications, including sensors and biosensors nanoelectronics, energy storage devices, drug delivery, and tissue engineering.

  4. Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures.

    PubMed

    Kharissova, Oxana V; Osorio, Mario; Vázquez, Mario Sánchez; Kharisov, Boris I

    2012-08-01

    Using molecular mechanics (MM+), semi-empirical (PM6) and density functional theory (DFT) (B3LYP) methods we characterized bismuth nanotubes. In addition, we predicted the bismuth clusters {Bi(20)(C(5V)), Bi(24)(C(6v)), Bi(28)(C(1)), B(32)(D(3H)), Bi(60)(C(I))} and calculated their conductor properties.

  5. Method of making carbon nanotubes on a substrate

    DOEpatents

    Gao, Yufei; Liu, Jun

    2006-03-14

    The present invention includes carbon nanotubes whose hollow cores are 100% filled with conductive filler. The carbon nanotubes are in uniform arrays on a conductive substrate and are well-aligned and can be densely packed. The uniformity of the carbon nanotube arrays is indicated by the uniform length and diameter of the carbon nanotubes, both which vary from nanotube to nanotube on a given array by no more than about 5%. The alignment of the carbon nanotubes is indicated by the perpendicular growth of the nanotubes from the substrates which is achieved in part by the simultaneous growth of the conductive filler within the hollow core of the nanotube and the densely packed growth of the nanotubes. The present invention provides a densely packed carbon nanotube growth where each nanotube is in contact with at least one nearest-neighbor nanotube. The substrate is a conductive substrate coated with a growth catalyst, and the conductive filler can be single crystals of carbide formed by a solid state reaction between the substrate material and the growth catalyst. The present invention further provides a method for making the filled carbon nanotubes on the conductive substrates. The method includes the steps of depositing a growth catalyst onto the conductive substrate as a prepared substrate, creating a vacuum within a vessel which contains the prepared substrate, flowing H2/inert (e.g. Ar) gas within the vessel to increase and maintain the pressure within the vessel, increasing the temperature of the prepared substrate, and changing the H2/Ar gas to ethylene gas such that the ethylene gas flows within the vessel. Additionally, varying the density and separation of the catalyst particles on the conductive substrate can be used to control the diameter of the nanotubes.

  6. Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Maiti, Amitesh; Anantram, M. P.; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

  7. Direct growth of vanadium nitride nanosheets on carbon nanotube fibers as novel negative electrodes for high-energy-density wearable fiber-shaped asymmetric supercapacitors

    NASA Astrophysics Data System (ADS)

    Guo, Jiabin; Zhang, Qichong; Sun, Juan; Li, Chaowei; Zhao, Jingxin; Zhou, Zhenyu; He, Bing; Wang, Xiaona; Man, Ping; Li, Qiulong; Zhang, Jun; Xie, Liyan; Li, Mingxing; Yao, Yagang

    2018-04-01

    Significant efforts have been recently devoted to constructing high-performance fiber-shaped asymmetric supercapacitors. However, it is still a paramount challenge to develop high-energy-density fiber-shaped asymmetric supercapacitors for practical applications in portable and wearable electronics. This work reports a simple and efficient method to directly grow vanadium nitride nanosheets on carbon nanotube fibers as advanced negative electrodes with a high specific capacitance of 188 F/cm3 (564 mF/cm2). Taking advantage of their attractive structure, we successfully fabricated a fiber-shaped asymmetric supercapacitor device with a maximum operating voltage of 1.6 V by assembling the vanadium nitride/carbon nanotube fiber negative electrode with the Zinc-Nickel-Cobalt ternary oxides nanowire arrays positive electrode. Due to the excellent synergistic effects between positive and negative electrodes, a remarkable specific capacitance of 50 F/cm3 (150 mF/cm2) and an outstanding energy density of 17.78 mWh/cm3 (53.33 μWh/cm2) for our fiber-shaped asymmetric supercapacitor can be achieved. Furthermore, the as-assembled fiber-shaped asymmetric supercapacitor device has excellent mechanical flexibility in that 91% of the capacitance retained after bending 90° for 3000 times. Thus, this work exploits a pathway to construct high-energy-density fiber-shaped asymmetric supercapacitor for next-generation portable and wearable electronics.

  8. Carbon-Nanotube-Based Electrochemical Double-Layer Capacitor Technologies for Spaceflight Applications

    NASA Technical Reports Server (NTRS)

    Arepalli, S.; Fireman, H.; Huffman, C.; Maloney, P.; Nikolaev, P.; Yowell, L.; Kim, K.; Kohl, P. A.; Higgins, C. D.; Turano, S. P.

    2005-01-01

    Electrochemical double-layer capacitors, or supercapacitors, have tremendous potential as high-power energy sources for use in low-weight hybrid systems for space exploration. Electrodes based on single-wall carbon nanotubes (SWCNTs) offer exceptional power and energy performance due to the high surface area, high conductivity, and the ability to functionalize the SWCNTs to optimize capacitor properties. This paper will report on the preparation of electrochemical capacitors incorporating SWCNT electrodes and their performance compared with existing commercial technology. Preliminary results indicate that substantial increases in power and energy density are possible. The effects of nanotube growth and processing methods on electrochemical capacitor performance is also presented. The compatibility of different SWCNTs and electrolytes was studied by varying the type of electrolyte ions that accumulate on the high-surface-area electrodes.

  9. Polymer-mediated tunneling transport between carbon nanotubes in nanocomposites.

    PubMed

    Derosa, Pedro A; Michalak, Tyler

    2014-05-01

    Electron transport in nanocomposites has attracted a good deal of attention for some time now; furthermore, the ability to control its characteristics is a necessary step in the design of multifunctional materials. When conductive nanostructures (for example carbon nanotubes) are inserted in a non-conductive matrix, electron transport below the percolation threshold is dominated by tunneling and thus the conductive characteristics of the composite depends heavily on the characteristics of the tunneling currents between nanoinserts. A parameter-free approach to study tunneling transport between carbon nanotubes across a polymer matrix is presented. The calculation is done with a combination of Density Functional Theory and Green functions (an approach heavily used in molecular electronics) which is shown here to be effective in this non-resonant transport condition. The results show that the method can effectively capture the effect of a dielectric layer in tunneling transport. The current is found to exponentially decrease with the size of the gap for both vacuum and polymer, and that the polymer layer lowers the tunneling barrier enhancing tunneling conduction. For a polyacrylonitrile matrix, a four-fold decrease in the tunneling constant, compared to tunneling in vacuum, is observed, a result that is consistent with available information. The method is very versatile as any DFT functional (or any other quantum mechanics method) can be used and thus the most accurate method for each particular system can be chosen. Furthermore as more methods become available, the calculations can be revised and improved. This approach can be used to design functional materials for fine-tunning the tunneling transport, for instance, the effect of modifying the nanoinsert-matrix interface (for example, by adding functional groups to carbon nanotubes) can be captured and the comparative performance of each interface predicted by simulation.

  10. Hydroxyapatite electrodeposition on anodized titanium nanotubes for orthopedic applications

    NASA Astrophysics Data System (ADS)

    Parcharoen, Yardnapar; Kajitvichyanukul, Puangrat; Sirivisoot, Sirinrath; Termsuksawad, Preecha

    2014-08-01

    Nanotubes modification for orthopedic implants has shown interesting biological performances (such as improving cell adhesion, cell differentiation, and enhancing osseointegration). The purpose of this study is to investigate effect of titanium dioxide (TiO2) nanotube feature on performance of hydroxyapatite-coated titanium (Ti) bone implants. TiO2 nanotubes were prepared by anodization using ammonium fluoride electrolyte (NH4F) with and without modifiers (PEG400 and Glycerol) at various potential forms, and times. After anodization, the nanotubes were subsequently annealed. TiO2 nanotubes were characterized by scanning electron microscope and X-ray diffractometer. The amorphous to anatase transformation due to annealing was observed. Smooth and highly organized TiO2 nanotubes were found when high viscous electrolyte, NH4F in glycerol, was used. Negative voltage (-4 V) during anodization was confirmed to increase nanotube thickness. Length of the TiO2 nanotubes was significantly increased by times. The TiO2 nanotube was electrodeposited with hydroxyapatite (HA) and its adhesion was estimated by adhesive tape test. The result showed that nanotubes with the tube length of 560 nm showed excellent adhesion. The coated HA were tested for biological test by live/dead cell straining. HA coated on TiO2 nanotubes showed higher cells density, higher live cells, and more spreading of MC3T3-E1 cells than that growing on titanium plate surface.

  11. Bi-functional anodic TiO2 oxide: Nanotubes for wettability control and barrier oxide for uniform coloring

    NASA Astrophysics Data System (ADS)

    Kim, Sunkyu; Jung, Minkyeong; Kim, Moonsu; Choi, Jinsub

    2017-06-01

    A uniformly colored TiO2, on which the surface is functionalized with nanotubes to control wettability, was prepared by a two-step anodization; the first anodization was carried out to prepare nanotubes for a super-hydrophilic or -hydrophobic surface and the second anodization was performed to fabricate a thin film barrier oxide to ensure uniform coloring. The effect of the nanotubes on barrier oxide coloring was examined by spectrophotometry and UV-vis-IR spectroscopy. We found four different regimes governing the color changes in terms of anodization voltage, indicating that the color of the duplex TiO2 was primarily determined by the thickness of the barrier oxide layer formed during the second anodization step. The surface wettability, as confirmed by the water contact angle, revealed that the single barrier TiO2 yielded 74.6° ± 2.1, whereas the nanotubes on the barrier oxide imparted super-hydrophilic properties as a result of increasing surface roughness as well as imparting a higher hydrophobicity after organic acid treatment.

  12. Molecular density functional theory of water including density-polarization coupling.

    PubMed

    Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

    2016-06-22

    We present a three-dimensional molecular density functional theory of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This brings two main benefits: (i) scalar density and vectorial multipolar polarization density fields are much more tractable and give more physical insight than the full position and orientation densities, and (ii) it includes the full density-polarization coupling of water, that is known to be non-vanishing but has never been taken into account. Furthermore, the theory requires only the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the Fourier components of the longitudinal and transverse dielectric susceptibilities.

  13. Bonding Unidirectional Carbon Nanotube with Carbon for High Performance

    DTIC Science & Technology

    2015-06-24

    the longest time of 80 minutes had an aerogel -like density, with CNT packing density lower than even the as-grown CNT array. This highly porous nature...nanotube foams with ultralow densities. Unlike other routes for fabrication of CNT aerogels , foam and sponges, this processing method allows the fast

  14. Liquid crystal nanocomposites produced by mixtures of hydrogen bonded achiral liquid crystals and functionalized carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Katranchev, B.; Petrov, M.; Keskinova, E.; Naradikian, H.; Rafailov, P. M.; Dettlaff-Weglikowska, U.; Spassov, T.

    2014-12-01

    The liquid crystalline (LC) nature of alkyloxybenzoic acids is preserved after adding of any mesogenic or non-mesogenic compound through hydrogen bonding. However, this noncovalent interaction provokes a sizable effect on the physical properties as, e. g. melting point and mesomorphic states. In the present work we investigate nanocomposites, prepared by mixture of the eighth homologue of p-n-alkyloxybenzoic acids (8OBA) with single-walled carbon nanotubes (SWCNT) with the purpose to modify the optical properties of the liquid crystal. We exercise optical control on the LC system by inserting SWCNT specially functionalized by carboxylic groups. Since the liquid crystalline state combines order and mobility at the molecular (nanoscale) level, molecular modification can lead to different macroscopical nanocomposite symmetry. The thermal properties of the functionalized nanocomposite are confirmed by DSC analyses. The mechanism of the interaction between surface-treated nanoparticles (functionalized nanotubes) and the liquid crystal 8OBA bent- dimer molecules is briefly discussed.

  15. Single-Walled Carbon Nanotubes in Solar Cells.

    PubMed

    Jeon, Il; Matsuo, Yutaka; Maruyama, Shigeo

    2018-01-22

    Photovoltaics, more generally known as solar cells, are made from semiconducting materials that convert light into electricity. Solar cells have received much attention in recent years due to their promise as clean and efficient light-harvesting devices. Single-walled carbon nanotubes (SWNTs) could play a crucial role in these devices and have been the subject of much research, which continues to this day. SWNTs are known to outperform multi-walled carbon nanotubes (MWNTs) at low densities, because of the difference in their optical transmittance for the same current density, which is the most important parameter in comparing SWNTs and MWNTs. SWNT films show semiconducting features, which make SWNTs function as active or charge-transporting materials. This chapter, consisting of two sections, focuses on the use of SWNTs in solar cells. In the first section, we discuss SWNTs as a light harvester and charge transporter in the photoactive layer, which are reviewed chronologically to show the history of the research progress. In the second section, we discuss SWNTs as a transparent conductive layer outside of the photoactive layer, which is relatively more actively researched. This section introduces SWNT applications in silicon solar cells, organic solar cells, and perovskite solar cells each, from their prototypes to recent results. As we go along, the science and prospects of the application of solar cells will be discussed.

  16. Quasi-ballistic carbon nanotube array transistors with current density exceeding Si and GaAs

    PubMed Central

    Brady, Gerald J.; Way, Austin J.; Safron, Nathaniel S.; Evensen, Harold T.; Gopalan, Padma; Arnold, Michael S.

    2016-01-01

    Carbon nanotubes (CNTs) are tantalizing candidates for semiconductor electronics because of their exceptional charge transport properties and one-dimensional electrostatics. Ballistic transport approaching the quantum conductance limit of 2G0 = 4e2/h has been achieved in field-effect transistors (FETs) containing one CNT. However, constraints in CNT sorting, processing, alignment, and contacts give rise to nonidealities when CNTs are implemented in densely packed parallel arrays such as those needed for technology, resulting in a conductance per CNT far from 2G0. The consequence has been that, whereas CNTs are ultimately expected to yield FETs that are more conductive than conventional semiconductors, CNTs, instead, have underperformed channel materials, such as Si, by sixfold or more. We report quasi-ballistic CNT array FETs at a density of 47 CNTs μm−1, fabricated through a combination of CNT purification, solution-based assembly, and CNT treatment. The conductance is as high as 0.46 G0 per CNT. In parallel, the conductance of the arrays reaches 1.7 mS μm−1, which is seven times higher than the previous state-of-the-art CNT array FETs made by other methods. The saturated on-state current density is as high as 900 μA μm−1 and is similar to or exceeds that of Si FETs when compared at and equivalent gate oxide thickness and at the same off-state current density. The on-state current density exceeds that of GaAs FETs as well. This breakthrough in CNT array performance is a critical advance toward the exploitation of CNTs in logic, high-speed communications, and other semiconductor electronics technologies. PMID:27617293

  17. Quasi-ballistic carbon nanotube array transistors with current density exceeding Si and GaAs.

    PubMed

    Brady, Gerald J; Way, Austin J; Safron, Nathaniel S; Evensen, Harold T; Gopalan, Padma; Arnold, Michael S

    2016-09-01

    Carbon nanotubes (CNTs) are tantalizing candidates for semiconductor electronics because of their exceptional charge transport properties and one-dimensional electrostatics. Ballistic transport approaching the quantum conductance limit of 2G 0 = 4e (2)/h has been achieved in field-effect transistors (FETs) containing one CNT. However, constraints in CNT sorting, processing, alignment, and contacts give rise to nonidealities when CNTs are implemented in densely packed parallel arrays such as those needed for technology, resulting in a conductance per CNT far from 2G 0. The consequence has been that, whereas CNTs are ultimately expected to yield FETs that are more conductive than conventional semiconductors, CNTs, instead, have underperformed channel materials, such as Si, by sixfold or more. We report quasi-ballistic CNT array FETs at a density of 47 CNTs μm(-1), fabricated through a combination of CNT purification, solution-based assembly, and CNT treatment. The conductance is as high as 0.46 G 0 per CNT. In parallel, the conductance of the arrays reaches 1.7 mS μm(-1), which is seven times higher than the previous state-of-the-art CNT array FETs made by other methods. The saturated on-state current density is as high as 900 μA μm(-1) and is similar to or exceeds that of Si FETs when compared at and equivalent gate oxide thickness and at the same off-state current density. The on-state current density exceeds that of GaAs FETs as well. This breakthrough in CNT array performance is a critical advance toward the exploitation of CNTs in logic, high-speed communications, and other semiconductor electronics technologies.

  18. Defect-Induced Photoluminescence Enhancement and Corresponding Transport Degradation in Individual Suspended Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Wang, Bo; Shen, Lang; Yang, Sisi; Chen, Jihan; Echternach, Juliana; Dhall, Rohan; Kang, DaeJin; Cronin, Stephen

    2018-05-01

    This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. The utilization of defects in carbon nanotubes to improve their photoluminescence efficiency has become a widespread study of the realization of efficient light-emitting devices. Here, we report a detailed comparison of the defects in nanotubes (quantified by Raman spectroscopy) and photoluminescence (PL) intensity of individual suspended carbon nanotubes (CNTs). We also evaluate the impact of these defects on the electron or hole transport in the nanotubes, which is crucial for the ultimate realization of optoelectronic devices. We find that brightly luminescent nanotubes exhibit a pronounced D-band in their Raman spectra, and vice versa, dimly luminescent nanotubes exhibit almost no D-band. Here, defects are advantageous for light emission by trapping excitons, which extend their lifetimes. We quantify this behavior by plotting the PL intensity as a function of the ID /IG -band Raman intensity ratio, which exhibits a Lorentzian distribution peaked at ID /IG=0.17 . For CNTs with a ID /IG ratio >0.25 , the PL intensity decreases, indicating that above some critical density, nonradiative recombination at defect sites dominates over the advantages of exciton trapping. In an attempt to fabricate optoelectronic devices based on these brightly luminescent CNTs, we transfer these suspended CNTs to platinum electrodes and find that the brightly photoluminescent nanotubes exhibit nearly infinite resistance due to these defects, while those without bright photoluminescence exhibit finite resistance. These findings indicate a potential limitation in the use of brightly luminescent CNTs for optoelectronic applications.

  19. Locality of correlation in density functional theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Burke, Kieron; Cancio, Antonio; Gould, Tim

    The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that E{sub C} → −A{sub C} ZlnZ +more » B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.« less

  20. An asymmetric supercapacitor with ultrahigh energy density based on nickle cobalt sulfide nanocluster anchoring multi-wall carbon nanotubes hybrid

    NASA Astrophysics Data System (ADS)

    Wen, Ping; Fan, Mingjin; Yang, Desuo; Wang, Yan; Cheng, Hualei; Wang, Jinqing

    2016-07-01

    The development of novel electrode materials with high energy density and long cycling life is critical to realize electrochemical capacitive energy storage for practical applications. In this paper, the hybrids of nickle cobalt sulfide/multi-wall carbon nanotubes (NiCo2S4/MWCNTs) with different contents of MWCNTs are prepared using a facile one-pot solvothermal reaction. As novel active materials for supercapacitors, the electrochemistry tests show that the hybrid of NiCo2S4/MWCNTs-5 is able to deliver a high specific capacitance of 2080 F g-1 at the current density of 1 A g-1, even superior rate capability of 61% capacitance retention after a 20-fold increase in current densities, when the content of MWCNTs is up to 5%. More importantly, an asymmetric supercapacitor assembled by NiCo2S4/MWCNTs-5 as positive electrode and reduced graphene oxide (rGO) as negative electrode delivers a high energy density of 51.8 Wh Kg-1 at a power density of 865 W kg-1, and 85.7% of its initial capacitance is retained at the current density of 4 A g-1 after 5000 charge-discharge cycles, exhibiting potential prospect for practical applications.

  1. Density-functional expansion methods: Grand challenges.

    PubMed

    Giese, Timothy J; York, Darrin M

    2012-03-01

    We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

  2. Carbon Nanotube Tower-Based Supercapacitor

    NASA Technical Reports Server (NTRS)

    Meyyappan, Meyya (Inventor)

    2012-01-01

    A supercapacitor system, including (i) first and second, spaced apart planar collectors, (ii) first and second arrays of multi-wall carbon nanotube (MWCNT) towers or single wall carbon nanotube (SWCNT) towers, serving as electrodes, that extend between the first and second collectors where the nanotube towers are grown directly on the collector surfaces without deposition of a catalyst and without deposition of a binder material on the collector surfaces, and (iii) a porous separator module having a transverse area that is substantially the same as the transverse area of at least one electrode, where (iv) at least one nanotube tower is functionalized to permit or encourage the tower to behave as a hydrophilic structure, with increased surface wettability.

  3. Supramolecular assemblies of nucleoside functionalized carbon nanotubes: synthesis, film preparation, and properties.

    PubMed

    Micoli, Alessandra; Turco, Antonio; Araujo-Palomo, Elsie; Encinas, Armando; Quintana, Mildred; Prato, Maurizio

    2014-04-25

    Nucleoside-functionalized multi-walled carbon nanotubes (N-MWCNTs) were synthesized and characterized. A self-organization process using hydrogen bonding interactions was then used for the fabrication of self-assembled N-MWCNTs films free of stabilizing agents, polymers, or surfactants. Membranes were produced by using a simple water-dispersion-based vacuum-filtration method. Hydrogen-bond recognition was confirmed by analysis with IR spectroscopy and TEM images. Restoration of the electronic conduction properties in the N-MWCNTs membranes was performed by removing the organic portion by thermal treatment under an argon atmosphere to give d-N-MWCNTs. Electrical conductivity and thermal gravimetric analysis (TGA) measurements confirmed the efficiency of the annealing process. Finally, oxidative biodegradation of the films N-MWCNTs and d-N-MWCNTs was performed by using horseradish peroxidase (HRP) and low concentrations of H2 O2 . Our results confirm that functional groups play an important role in the biodegradation of CNT by HRP: N-MWCNTs films were completely biodegraded, whereas for d-N-MWCNTs films no degradation was observed, showing that the pristine CNT undergoes minimal enzyme-catalyzed oxidation This novel methodology offers a straightforward supramolecular strategy for the construction of conductive and biodegradable carbon nanotube films. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Periodic subsystem density-functional theory

    NASA Astrophysics Data System (ADS)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2014-11-01

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

  5. Periodic subsystem density-functional theory.

    PubMed

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2014-11-07

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

  6. Fabrication of Gate-Electrode Integrated Carbon-Nanotube Bundle Field Emitters

    NASA Technical Reports Server (NTRS)

    Toda, Risaku; Bronikowski, Michael; Luong, Edward; Manohara, Harish

    2008-01-01

    A continuing effort to develop carbon-nanotube-based field emitters (cold cathodes) as high-current-density electron sources has yielded an optimized device design and a fabrication scheme to implement the design. One major element of the device design is to use a planar array of bundles of carbon nanotubes as the field-emission tips and to optimize the critical dimensions of the array (principally, heights of bundles and distances between them) to obtain high area-averaged current density and high reliability over a long operational lifetime a concept that was discussed in more detail in Arrays of Bundles of Carbon Nanotubes as Field Emitters (NPO-40817), NASA Tech Briefs, Vol. 31, No. 2 (February 2007), page 58. Another major element of the design is to configure the gate electrodes (anodes used to extract, accelerate, and/or focus electrons) as a ring that overhangs a recess wherein the bundles of nanotubes are located, such that by virtue of the proximity between the ring and the bundles, a relatively low applied potential suffices to generate the large electric field needed for emission of electrons.

  7. Effects of highly ordered TiO2 nanotube substrates on the nucleation of Cu electrodeposits.

    PubMed

    Ryu, Won Hee; Park, Chan Jin; Kwon, Hyuk Sang

    2010-05-01

    We investigated the effects of TiO2 nanotube substrates on the nucleation density of Cu during electrodeposition in a solution of CuSO4 and H2SO4 at 50 degrees C compared with those of pure Ti and micro-porous TiO2 substrates. During electrodeposition, the density of Cu nuclei on the TiO2 nanotube substrate increased and the average size of Cu nuclei decreased with increasing anodizing voltage and time for the synthesis of the substrate. In addition, the nucleation density of Cu electrodeposits on the highly ordered TiO2 nanotube substrate was much higher than that on pure Ti and micro-porous TiO2 substrates.

  8. Single wall carbon nanotube supports for portable direct methanol fuel cells.

    PubMed

    Girishkumar, G; Hall, Timothy D; Vinodgopal, K; Kamat, Prashant V

    2006-01-12

    Single-wall and multiwall carbon nanotubes are employed as carbon supports in direct methanol fuel cells (DMFC). The morphology and electrochemical activity of single-wall and multiwall carbon nanotubes obtained from different sources have been examined to probe the influence of carbon support on the overall performance of DMFC. The improved activity of the Pt-Ru catalyst dispersed on carbon nanotubes toward methanol oxidation is reflected as a shift in the onset potential and a lower charge transfer resistance at the electrode/electrolyte interface. The evaluation of carbon supports in a passive air breathing DMFC indicates that the observed power density depends on the nature and source of carbon nanostructures. The intrinsic property of the nanotubes, dispersion of the electrocatalyst and the electrochemically active surface area collectively influence the performance of the membrane electrode assembly (MEA). As compared to the commercial carbon black support, single wall carbon nanotubes when employed as the support for anchoring the electrocatalyst particles in the anode and cathode sides of MEA exhibited a approximately 30% enhancement in the power density of a single stack DMFC operating at 70 degrees C.

  9. Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics.

    PubMed

    Luber, Sandra

    2017-03-14

    We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.

  10. Suspended Carbon Nanotubes for Humidity Sensing

    PubMed Central

    Arunachalam, Shivaram; Gupta, Anubha A.; Izquierdo, Ricardo

    2018-01-01

    A room temperature microfabrication technique using SU8, an epoxy-based highly functional photoresist as a sacrificial layer, is developed to obtain suspended aligned carbon nanotube beams. The humidity-sensing characteristics of aligned suspended single-walled carbon nanotube films are studied. A comparative study between suspended and non-suspended architectures is done by recording the resistance change in the nanotubes under humidity. For the tests, the humidity was varied from 15% to 98% RH. A comparative study between suspended and non-suspended devices shows that the response and recovery times of the suspended devices was found to be almost 3 times shorter than the non-suspended devices. The suspended devices also showed minimal hysteresis even after 10 humidity cycles, and also exhibit enhanced sensitivity. Repeatability tests were performed by subjecting the sensors to continuous humidification cycles. All tests reported here have been performed using pristine non-functionalized nanotubes. PMID:29786661

  11. Suspended Carbon Nanotubes for Humidity Sensing.

    PubMed

    Arunachalam, Shivaram; Gupta, Anubha A; Izquierdo, Ricardo; Nabki, Frederic

    2018-05-22

    A room temperature microfabrication technique using SU8, an epoxy-based highly functional photoresist as a sacrificial layer, is developed to obtain suspended aligned carbon nanotube beams. The humidity-sensing characteristics of aligned suspended single-walled carbon nanotube films are studied. A comparative study between suspended and non-suspended architectures is done by recording the resistance change in the nanotubes under humidity. For the tests, the humidity was varied from 15% to 98% RH. A comparative study between suspended and non-suspended devices shows that the response and recovery times of the suspended devices was found to be almost 3 times shorter than the non-suspended devices. The suspended devices also showed minimal hysteresis even after 10 humidity cycles, and also exhibit enhanced sensitivity. Repeatability tests were performed by subjecting the sensors to continuous humidification cycles. All tests reported here have been performed using pristine non-functionalized nanotubes.

  12. Gedanken densities and exact constraints in density functional theory.

    PubMed

    Perdew, John P; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

    2014-05-14

    Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA's. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

  13. Theoretical study of the structural and electronic properties of novel stanene-based buckled nanotubes and their adsorption behaviors

    NASA Astrophysics Data System (ADS)

    Abbasi, Amirali; Sardroodi, Jaber Jahanbin; Ebrahimzadeh, Alireza Rastkar; Yaghoobi, Mina

    2018-03-01

    Density functional theory calculations were performed to investigate the geometrical, electronic and adsorption properties of stanene based nanotubes in order to fully exploit the gas sensing capability of these nanotubes. The strain energy, structural parameters and electronic properties of stanene-based nanotubes with armchair and zigzag chirality with various diameters were examined in detail. The results show that, these nanotubes have a buckled structure, in which the tin atoms were arranged in chair-like honeycomb configuration. Calculated strain energy for considered nanotubes are relatively small compared to some other nanotubes pointed to flexibility of stanene mono layer. It was found that the strain energies for (4, 0), (5, 0) and (6, 0) nanotubes have negative values, indicating their stability with respect to stanene nanosheet. The band structure calculations reveal that the armchair nanotubes are semiconductors with two maximums with nearly same energies in valence band. However, the zigzag ones show both conductor and semiconductor behaviors by direct band gap in ᴦ point. Also the spatial distribution of molecular orbitals in valence band maximums and conduction band minimums were presented and discussed. Moreover, the adsorption behaviors of (6, 6) and (8, 8) nanotubes as chemical O3 detection device were investigated in detail. We found that O3 molecule dissociates into O2 over the considered nanotubes, being an effective strategy to help in the reduction of the concentration of these harmful pollutants in the environment. The results also suggest that O3 dissociation over the (6, 6) nanotube is more favorable in energy than that on the (8, 8) nanotube. The results present a great potential of stanene based nanotube for application as a highly sensitive ozone gas sensor.

  14. Inelastic X-ray Scattering Studies of Plasmons in Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Upton, M. H.; Casa, D.; Gog, T.; Misewich, J.; Hill, J. P.; Lowndes, D.; Eres, G.

    2006-03-01

    We report preliminary inelastic x-ray scattering measurements of the plasmon dispersions in oriented multi- and single- walled carbon nanotubes (M- and S- WCNT) and compare them to the plasmon dispersion in graphite. Two plasmon bands are observed dispersing along the nanotubes' axes: the π and π+σ plasmon bands. The π+σ plasmon band exhibits an apparent systematic variation in energy. Specifically, it has a lower energy in MWCNT than in graphite, and a still lower energy in SWCNT. The energy of the π+σ plasmon band is determined by the plasma frequency of the material, which is proportional to the square root of the electron density. We postulate that the energy shift is a result of a surface effect -- the electron wave function extends past the surface, lowering the average electron density in the bulk. The higher surface-to-volume ratio of the mostly SW sample would then lower the plasmon frequency with respect to the MWCNT sample and graphite. Thus, the systematic variation in plasmon frequency may be explained by a lowering of the net electron density by the surfaces in S- and M-WCNT. Work performed at BNL and the Advanced Photon Source was supported by the US DOE under contracts No. DE-AC02-98CH10886 and No. W-31-109-Eng-38 respectively.

  15. Investigation of magnetism in aluminum-doped silicon carbide nanotubes

    NASA Astrophysics Data System (ADS)

    Behzad, Somayeh; Chegel, Raad

    2013-11-01

    The effect of aluminum doping on the structural, electronic and magnetic properties of (8,0) silicon carbide nanotube (SiCNT) is investigated using spin-polarized density functional theory. It is found from the calculation of the formation energies that aluminum substitution for silicon atom is preferred. Our results show that the magnetization depends on the substitutional site, aluminum substitution at silicon site does not introduce any spin-polarization, whereas the aluminum substitution for carbon atom yields a spin polarized, almost dispersionless π band within the original band gap.

  16. Modeling of Branched (L, T and Y) Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Han, Jie; Jaffe, Richard; Saini, Subhash (Technical Monitor)

    1998-01-01

    Models for connecting two or three carbon nanotubes (CNT) using topological defects (i.e., pentagons and heptagons) are presented for the characterization of experimentally observed L, T and Y CNT junctions. The effects of the separation and orientation of the topological defects on the structures and energetics of these junctions are investigated using the nonlocal density function theory (DFT) and semi-empirical molecular orbital (AM1) calculations, and the Brenner empirical potential molecular mechanics simulations. The potential applications of L, Y and T CNT junctions in nanoelectronic devices are also discussed.

  17. Electrical Transport and Channel Length Modulation in Semiconducting Carbon Nanotube Field-Effect Transistors

    DTIC Science & Technology

    2013-11-25

    a ballistic one-dimensional conductor is / = £>(£) ■ VgiE)[fR(E) - fdEME , (1) where Vg(E) is the group velocity, D(E) is the density of states... AEROSPACE REPORT NO. ATR-2013-01138 Electrical Transport and Channel Length Modulation in Semiconducting Carbon Nanotube Field-Effect Transistors...SCIENCES LABORATORIES The Aerospace Corporation functions as an "architect-engineer" for national security programs, specializing in advanced military

  18. A real-space stochastic density matrix approach for density functional electronic structure.

    PubMed

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

  19. Carbon Nanotube Fiber Ionization Mass Spectrometry: A Fundamental Study of a Multi-Walled Carbon Nanotube Functionalized Corona Discharge Pin for Polycyclic Aromatic Hydrocarbons Analysis.

    PubMed

    Nahan, Keaton S; Alvarez, Noe; Shanov, Vesselin; Vonderheide, Anne

    2017-11-01

    Mass spectrometry continues to tackle many complicated tasks, and ongoing research seeks to simplify its instrumentation as well as sampling. The desorption electrospray ionization (DESI) source was the first ambient ionization source to function without extensive gas requirements and chromatography. Electrospray techniques generally have low efficiency for ionization of nonpolar analytes and some researchers have resorted to methods such as direct analysis in real time (DART) or desorption atmospheric pressure chemical ionization (DAPCI) for their analysis. In this work, a carbon nanotube fiber ionization (nanoCFI) source was developed and was found to be capable of solid phase microextraction (SPME) of nonpolar analytes as well as ionization and sampling similar to that of direct probe atmospheric pressure chemical ionization (DP-APCI). Conductivity and adsorption were maintained by utilizing a corona pin functionalized with a multi-walled carbon nanotube (MWCNT) thread. Quantitative work with the nanoCFI source with a designed corona discharge pin insert demonstrated linearity up to 0.97 (R 2 ) of three target PAHs with phenanthrene internal standard. Graphical Abstract ᅟ.

  20. Carbon Nanotube Fiber Ionization Mass Spectrometry: A Fundamental Study of a Multi-Walled Carbon Nanotube Functionalized Corona Discharge Pin for Polycyclic Aromatic Hydrocarbons Analysis

    NASA Astrophysics Data System (ADS)

    Nahan, Keaton S.; Alvarez, Noe; Shanov, Vesselin; Vonderheide, Anne

    2017-09-01

    Mass spectrometry continues to tackle many complicated tasks, and ongoing research seeks to simplify its instrumentation as well as sampling. The desorption electrospray ionization (DESI) source was the first ambient ionization source to function without extensive gas requirements and chromatography. Electrospray techniques generally have low efficiency for ionization of nonpolar analytes and some researchers have resorted to methods such as direct analysis in real time (DART) or desorption atmospheric pressure chemical ionization (DAPCI) for their analysis. In this work, a carbon nanotube fiber ionization (nanoCFI) source was developed and was found to be capable of solid phase microextraction (SPME) of nonpolar analytes as well as ionization and sampling similar to that of direct probe atmospheric pressure chemical ionization (DP-APCI). Conductivity and adsorption were maintained by utilizing a corona pin functionalized with a multi-walled carbon nanotube (MWCNT) thread. Quantitative work with the nanoCFI source with a designed corona discharge pin insert demonstrated linearity up to 0.97 (R2) of three target PAHs with phenanthrene internal standard. [Figure not available: see fulltext.

  1. Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

    PubMed

    Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

    2016-12-15

    A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

  2. Polymerization initated at sidewalls of carbon nanotubes

    NASA Technical Reports Server (NTRS)

    Tour, James M. (Inventor); Hudson, Jared L. (Inventor); Krishnamoorti, Ramanan (Inventor); Yurekli, Koray (Inventor); Mitchell, Cynthia A. (Inventor)

    2011-01-01

    The present invention is directed to aryl halide (such as aryl bromide) functionalized carbon nanotubes that can be utilized in anionic polymerization processes to form polymer-carbon nanotube materials with improved dispersion ability in polymer matrices. In this process the aryl halide is reacted with an alkyllithium species or is reacted with a metal to replace the aryl-bromine bond with an aryl-lithium or aryl-metal bond, respectively. It has further been discovered that other functionalized carbon nanotubes, after deprotonation with a deprotonation agent, can similarly be utilized in anionic polymerization processes to form polymer-carbon nanotube materials. Additionally or alternatively, a ring opening polymerization process can be performed. The resultant materials can be used by themselves due to their enhanced strength and reinforcement ability when compared to their unbound polymer analogs. Additionally, these materials can also be blended with pre-formed polymers to establish compatibility and enhanced dispersion of nanotubes in otherwise hard to disperse matrices resulting in significantly improved material properties. The resultant polymer-carbon nanotube materials can also be used in drug delivery processes due to their improved dispersion ability and biodegradability, and can also be used for scaffolding to promote cellular growth of tissue.

  3. Degradation-by-design: Surface modification with functional substrates that enhance the enzymatic degradation of carbon nanotubes.

    PubMed

    Sureshbabu, Adukamparai Rajukrishnan; Kurapati, Rajendra; Russier, Julie; Ménard-Moyon, Cécilia; Bartolini, Isacco; Meneghetti, Moreno; Kostarelos, Kostas; Bianco, Alberto

    2015-12-01

    Biodegradation of carbon-based nanomaterials has been pursued intensively in the last few years, as one of the most crucial issues for the design of safe, clinically relevant conjugates for biomedical applications. In this paper it is demonstrated that specific functional molecules can enhance the catalytic activity of horseradish peroxidase (HRP) and xanthine oxidase (XO) for the degradation of carbon nanotubes. Two different azido coumarins and one cathecol derivative are linked to multi-walled carbon nanotubes (MWCNTs). These molecules are good reducing substrates and strong redox mediators to enhance the catalytic activity of HRP. XO, known to metabolize various molecules mainly in the mammalian liver, including human, was instead used to test the biodegradability of MWCNTs modified with an azido purine. The products of the biodegradation process are characterized by transmission electron microscopy and Raman spectroscopy. The results indicate that coumarin and catechol moieties have enhanced the biodegradation of MWCNTs compared to oxidized nanotubes, likely due to the capacity of these substrates to better interact with and activate HRP. Although azido purine-MWCNTs are degraded less effectively by XO than oxidized nanotubes, the data uncover the importance of XO in the biodegradation of carbon-nanomaterials leading to their better surface engineering for biomedical applications. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. Correlated Electrons in Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Odintsov, Arkadi A.; Yoshioka, Hideo

    Single-wall carbon nanotubes are almost ideal systems for the investigation of exotic many-body effects due to non-Fermi liquid behavior of interacting electrons in one dimension. Recent theoretical and experimental results are reviewed with a focus on electron correlations. Starting from a microscopic lattice model we derive an effective phase Hamiltonian for conducting single-wall nanotubes with arbitrary chirality. The parameters of the Hamiltonian show very weak dependence on the chiral angle, which makes the low-energy physics of conducting nanotubes universal. The temperature-dependent resistivity and frequency-dependent optical conductivity of nanotubes with impurities are evaluated within the Luttinger-like model. Localization effects are studied. In particular, we found that intra-valley and inter-valley electron scattering can not coexist at low energies. Low-energy properties of clean nanotubes are studied beyond the Luttinger liquid approximation. The strongest Mott-like electron instability occurs at half filling. In the Mott insulating phase electrons at different atomic sublattices form characteristic bound states. The energy gaps occur in all modes of elementary excitations and estimate at 0.01-0.1 eV. We finally discuss observability of the Mott insulating phase in transport experiments. The accent is made on the charge transfer from external electrodes which results in a deviation of the electron density from half-filling.

  5. Leucine/Pd-loaded (5,5) single-walled carbon nanotube matrix as a novel nanobiosensors for in silico detection of protein.

    PubMed

    Yoosefian, Mehdi; Etminan, Nazanin

    2018-06-01

    We have designed a novel nanobiosensor for in silico detecting proteins based on leucine/Pd-loaded single-walled carbon nanotube matrix. Density functional theory at the B3LYP/6-31G (d) level of theory was realized to analyze the geometrical and electronic structure of the proposed nanobiosensor. The solvent effects were investigated using the Tomasi's polarized continuum model. Atoms-in-molecules theory was used to study the nature of interactions by calculating the electron density ρ(r) and Laplacian at the bond critical points. Natural bond orbital analysis was performed to achieve a deep understanding of the nature of the interactions. The biosensor has potential application for high sensitive and rapid response to protein due to the chemical adsorption of L-leucine amino acid onto Pd-loaded single-walled carbon nanotube and reactive functional groups that can incorporate in hydrogen binding, hydrophobic interactions and van der Waals forces with the protein surface in detection process.

  6. Periodic subsystem density-functional theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Genova, Alessandro; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Ceresoli, Davide

    2014-11-07

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dualmore » approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.« less

  7. Fabrication of titanium dioxide nanotube arrays using organic electrolytes

    NASA Astrophysics Data System (ADS)

    Yoriya, Sorachon

    This dissertation focuses on fabrication and improvement of morphological features of TiO2 nanotube arrays in the selected organic electrolytes including dimethyl sulfoxide (DMSO; see Chapter 4) and diethylene glycol (DEG; see Chapter 5). Using a polar dimethyl sulfoxide containing hydrofluoric acid, the vertically oriented TiO2 nanotube arrays with well controlled morphologies, i.e. tube lengths ranging from few microns up to 101 microm, pore diameters from 100 nm to 150 nm, and wall thicknesses from 15 nm to 50 nm were achieved. Various anodization variables including fluoride ion concentration, voltage, anodization time, water content, and reuse of the anodized electrolyte could be manipulated under proper conditions to control the nanotube array morphology. Anodization current behaviors associated with evolution of nanotube length were analyzed in order to clarify and better understand the formation mechanism of nanotubes grown in the organic electrolytes. Typically observed for DMSO electrolyte, the behavior that anodization current density gradually decreases with time is a reflection of a constant growth rate of nanotube arrays. Large fluctuation of anodization current was significantly observed probably due to the large change in electrolyte properties during anodization, when anodizing in high conductivity electrolytes such as using high HF concentration and reusing the anodized electrolyte as a second time. It is believed that the electrolyte properties such as conductivity and polarity play important role in affecting ion solvation and interactions in the solution consequently determining the formation of oxide film. Fabrication of the TiO2 nanotube array films was extended to study in the more viscous diethylene glycol (DEG) electrolyte. The arrayed nanotubes achieved from DEG electrolytes containing either HF or NH4 F are fully separated, freely self-standing structure with open pores and a wide variation of tube-to-tube spacing ranging from < 100 nm

  8. Trade-off between the Mechanical Strength and Microwave Electrical Properties of Functionalized and Irradiated Carbon Nanotube Sheets.

    PubMed

    Williams, Tiffany S; Orloff, Nathan D; Baker, James S; Miller, Sandi G; Natarajan, Bharath; Obrzut, Jan; McCorkle, Linda S; Lebron-Colón, Marisabel; Gaier, James; Meador, Michael A; Liddle, J Alexander

    2016-04-13

    Carbon nanotube (CNT) sheets represent a novel implementation of CNTs that enable the tailoring of electrical and mechanical properties for applications in the automotive and aerospace industries. Small molecule functionalization and postprocessing techniques, such as irradiation with high-energy particles, are methods that can enhance the mechanical properties of CNTs. However, the effect that these modifications have on the electrical conduction mechanisms has not been extensively explored. By characterizing the mechanical and electrical properties of multiwalled carbon nanotube (MWCNT) sheets with different functional groups and irradiation doses, we can expand our insights into the extent of the trade-off that exists between mechanical strength and electrical conductivity for commercially available CNT sheets. Such insights allow for the optimization of design pathways for engineering applications that require a balance of material property enhancements.

  9. Additive Manufacturing of Multifunctional Components Using High Density Carbon Nanotube Yarn Filaments

    NASA Technical Reports Server (NTRS)

    Gardner, John M.; Sauti, Godfrey; Kim, Jae-Woo; Cano, Roberto J.; Wincheski, Russell A.; Stelter, Christopher J.; Grimsley, Brian W.; Working, Dennis C.; Siochi, Emilie J.

    2016-01-01

    Additive manufacturing allows for design freedom and part complexity not currently attainable using traditional manufacturing technologies. Fused Filament Fabrication (FFF), for example, can yield novel component geometries and functionalities because the method provides a high level of control over material placement and processing conditions. This is achievable by extrusion of a preprocessed filament feedstock material along a predetermined path. However if fabrication of a multifunctional part relies only on conventional filament materials, it will require a different material for each unique functionality printed into the part. Carbon nanotubes (CNTs) are an attractive material for many applications due to their high specific strength as well as good electrical and thermal conductivity. The presence of this set of properties in a single material presents an opportunity to use one material to achieve multifunctionality in an additively manufactured part. This paper describes a recently developed method for processing continuous CNT yarn filaments into three-dimensional articles, and summarizes the mechanical, electrical, and sensing performance of the components fabricated in this way.

  10. Carbon Nanotubes: Molecular Electronic Components

    NASA Technical Reports Server (NTRS)

    Srivastava, Deepak; Saini, Subhash; Menon, Madhu

    1997-01-01

    The carbon Nanotube junctions have recently emerged as excellent candidates for use as the building blocks in the formation of nanoscale molecular electronic networks. While the simple joint of two dissimilar tubes can be generated by the introduction of a pair of heptagon-pentagon defects in an otherwise perfect hexagonal graphene sheet, more complex joints require other mechanisms. In this work we explore structural characteristics of complex 3-point junctions of carbon nanotubes using a generalized tight-binding molecular-dynamics scheme. The study of pi-electron local densities of states (LDOS) of these junctions reveal many interesting features, most prominent among them being the defect-induced states in the gap.

  11. Self-Interaction Error in Density Functional Theory: An Appraisal.

    PubMed

    Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

    2018-05-03

    Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

  12. X-ray irradiation-induced structural changes on Single Wall Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Bardi, N.; Jurewicz, I.; King, A. K.; Alkhorayef, M. A.; Bradley, D.; Dalton, A. B.

    2017-11-01

    Dosimetry devices based on Carbon Nanotubes are a promising new technology. In particular using devices based on single wall Carbon Nanotubes may offer a tissue equivalent response with the possibility for device miniaturisation, high scale manufacturing and low cost. An important precursor to device fabrication requires a quantitative study of the effects of X-ray radiation on the physical and chemical properties of the individual nanotubes. In this study, we concentrate on the effects of relatively low doses, 20 cGy and 45 cGy , respectively. We use a range of characterization techniques including scanning electron microscopy, Raman spectroscopy and X-ray photoelectron spectroscopy to quantify the effects of the radiation dose on inherent properties of the nanotubes. Specifically we find that the radiation exposure results in a reduction in the sp2 nature of the nanotube bond structure. Moreover, our analysis indicates that the exposure results in nanotubes that have an increased defect density which ultimately effects the electrical properties of the nanotubes.

  13. Self-Assembly of Mesoporous Nanotubes Assembled from Interwoven Ultrathin Birnessite-type MnO2 Nanosheets for Asymmetric Supercapacitors

    PubMed Central

    Huang, Ming; Zhang, Yuxin; Li, Fei; Zhang, Lili; Ruoff, Rodney S.; Wen, Zhiyu; Liu, Qing

    2014-01-01

    Porous nanotubes comprised of MnO2 nanosheets were fabricated with a one-pot hydrothermal method using polycarbonate membrane as the template. The diameter and thickness of nanotubes can be controlled by choice of the membrane pore size and the chemistry. The porous MnO2 nanotubes were used as a supercapacitor electrode. The specific capacitance in a three-electrode system was 365 F g−1 at a current density of 0.25 A g−1 with capacitance retention of 90.4% after 3000 cycles. An asymmetric supercapacitor with porous MnO2 nanotubes as the positive electrode and activated graphene as the negative electrode yielded an energy density of 22.5 Wh kg−1 and a maximum power density of 146.2 kW kg−1; these values exceeded those reported for other MnO2 nanostructures. The supercapacitor performance was correlated with the hierarchical structure of the porous MnO2 nanotubes. PMID:24464344

  14. Rational Density Functional Selection Using Game Theory.

    PubMed

    McAnanama-Brereton, Suzanne; Waller, Mark P

    2018-01-22

    Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

  15. Detecting Lyme disease using antibody-functionalized carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Dailey, Jennifer; Lerner, Mitchell; Goldsmith, Brett; Brisson, Dustin; Johnson, A. T. Charlie

    2011-03-01

    We combine antibodies for Lyme flagellar protein with carbon nanotube transistors to create an electronic sensor capable of definitive detection of Lyme disease. Over 35,000 cases of Lyme disease are reported in the United States each year, of which more than 23 percent are originally misdiagnosed. Rational design of the coupling of the biological system to the electronic system gives us a flexible sensor platform which we can apply to several biological systems. By coupling these antibodies to carbon nanotubes in particular, we allow for fast, sensitive, highly selective, electronic detection. Unlike antibody or biomarker detection, bacterial protein detection leads to positive identification of both early and late stage bacterial infections, and is easily expandable to environmental monitoring.

  16. Remote Joule heating by a carbon nanotube.

    PubMed

    Baloch, Kamal H; Voskanian, Norvik; Bronsgeest, Merijntje; Cumings, John

    2012-04-08

    Minimizing Joule heating remains an important goal in the design of electronic devices. The prevailing model of Joule heating relies on a simple semiclassical picture in which electrons collide with the atoms of a conductor, generating heat locally and only in regions of non-zero current density, and this model has been supported by most experiments. Recently, however, it has been predicted that electric currents in graphene and carbon nanotubes can couple to the vibrational modes of a neighbouring material, heating it remotely. Here, we use in situ electron thermal microscopy to detect the remote Joule heating of a silicon nitride substrate by a single multiwalled carbon nanotube. At least 84% of the electrical power supplied to the nanotube is dissipated directly into the substrate, rather than in the nanotube itself. Although it has different physical origins, this phenomenon is reminiscent of induction heating or microwave dielectric heating. Such an ability to dissipate waste energy remotely could lead to improved thermal management in electronic devices.

  17. Remote Joule heating by a carbon nanotube

    NASA Astrophysics Data System (ADS)

    Baloch, Kamal H.; Voskanian, Norvik; Bronsgeest, Merijntje; Cumings, John

    2012-05-01

    Minimizing Joule heating remains an important goal in the design of electronic devices. The prevailing model of Joule heating relies on a simple semiclassical picture in which electrons collide with the atoms of a conductor, generating heat locally and only in regions of non-zero current density, and this model has been supported by most experiments. Recently, however, it has been predicted that electric currents in graphene and carbon nanotubes can couple to the vibrational modes of a neighbouring material, heating it remotely. Here, we use in situ electron thermal microscopy to detect the remote Joule heating of a silicon nitride substrate by a single multiwalled carbon nanotube. At least 84% of the electrical power supplied to the nanotube is dissipated directly into the substrate, rather than in the nanotube itself. Although it has different physical origins, this phenomenon is reminiscent of induction heating or microwave dielectric heating. Such an ability to dissipate waste energy remotely could lead to improved thermal management in electronic devices.

  18. Raman spectroscopy study and first-principles calculations of the interaction between nucleic acid bases and carbon nanotubes.

    PubMed

    Stepanian, Stepan G; Karachevtsev, Maksym V; Glamazda, Alexander Yu; Karachevtsev, Victor A; Adamowicz, L

    2009-04-16

    In this work, we have used Raman spectroscopy and quantum chemical methods (MP2 and DFT) to study the interactions between nucleic acid bases (NABs) and single-walled carbon nanotubes (SWCNT). We found that the appearance of the interaction between the nanotubes and the NABs is accompanied by a spectral shift of the high-frequency component of the SWCNT G band in the Raman spectrum to a lower frequency region. The value of this shift varies from 0.7 to 1.3 cm(-1) for the metallic nanotubes and from 2.1 to 3.2 cm(-1) for the semiconducting nanotubes. Calculations of the interaction energies between the NABs and a fragment of the zigzag(10,0) carbon nanotube performed at the MP2/6-31++G(d,p)[NABs atoms]|6-31G(d)[nanotube atoms] level of theory while accounting for the basis set superposition error during geometry optimization allowed us to order the NABs according to the increasing interaction energy value. The order is: guanine (-67.1 kJ mol(-1)) > adenine (-59.0 kJ mol(-1)) > cytosine (-50.3 kJ mol(-1)) approximately = thymine (-50.2 kJ mol(-1)) > uracil (-44.2 kJ mol(-1)). The MP2 equilibrium structures and the interaction energies were used as reference points in the evaluation of the ability of various functionals in the DFT method to predict those structures and energies. We showed that the M05, MPWB1K, and MPW1B95 density functionals are capable of correctly predicting the SWCNT-NAB geometries but not the interaction energies, while the M05-2X functional is capable of correctly predicting both the geometries and the interaction energies.

  19. Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte

    DOE PAGES

    Zhuang, Zhongbin; Giles, Stephen A.; Zheng, Jie; ...

    2016-01-14

    The development of a low-cost, high-performance platinum-group-metal-free hydroxide exchange membrane fuel cell is hindered by the lack of a hydrogen oxidation reaction catalyst at the anode. Here we report that a composite catalyst, nickel nanoparticles supported on nitrogen-doped carbon nanotubes, has hydrogen oxidation activity similar to platinum-group metals in alkaline electrolyte. Although nitrogen-doped carbon nanotubes are a very poor hydrogen oxidation catalyst, as a support, it increases the catalytic performance of nickel nanoparticles by a factor of 33 (mass activity) or 21 (exchange current density) relative to unsupported nickel nanoparticles. Density functional theory calculations indicate that the nitrogen-doped support stabilizesmore » the nanoparticle against reconstruction, while nitrogen located at the edge of the nanoparticle tunes local adsorption sites by affecting the d-orbitals of nickel. Here, owing to its high activity and low cost, our catalyst shows significant potential for use in low-cost, high-performance fuel cells.« less

  20. Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte

    PubMed Central

    Zhuang, Zhongbin; Giles, Stephen A.; Zheng, Jie; Jenness, Glen R.; Caratzoulas, Stavros; Vlachos, Dionisios G.; Yan, Yushan

    2016-01-01

    The development of a low-cost, high-performance platinum-group-metal-free hydroxide exchange membrane fuel cell is hindered by the lack of a hydrogen oxidation reaction catalyst at the anode. Here we report that a composite catalyst, nickel nanoparticles supported on nitrogen-doped carbon nanotubes, has hydrogen oxidation activity similar to platinum-group metals in alkaline electrolyte. Although nitrogen-doped carbon nanotubes are a very poor hydrogen oxidation catalyst, as a support, it increases the catalytic performance of nickel nanoparticles by a factor of 33 (mass activity) or 21 (exchange current density) relative to unsupported nickel nanoparticles. Density functional theory calculations indicate that the nitrogen-doped support stabilizes the nanoparticle against reconstruction, while nitrogen located at the edge of the nanoparticle tunes local adsorption sites by affecting the d-orbitals of nickel. Owing to its high activity and low cost, our catalyst shows significant potential for use in low-cost, high-performance fuel cells. PMID:26762466

  1. Combinatorial Optimization of Heterogeneous Catalysts Used in the Growth of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Cassell, Alan M.; Verma, Sunita; Delzeit, Lance; Meyyappan, M.; Han, Jie

    2000-01-01

    Libraries of liquid-phase catalyst precursor solutions were printed onto iridium-coated silicon substrates and evaluated for their effectiveness in catalyzing the growth of multi-walled carbon nanotubes (MWNTs) by chemical vapor deposition (CVD). The catalyst precursor solutions were composed of inorganic salts and a removable tri-block copolymer (EO)20(PO)70(EO)20 (EO = ethylene oxide, PO = propylene oxide) structure-directing agent (SDA), dissolved in ethanol/methanol mixtures. Sample libraries were quickly assayed using scanning electron microscopy after CVD growth to identify active catalysts and CVD conditions. Composition libraries and focus libraries were then constructed around the active spots identified in the discovery libraries to understand how catalyst precursor composition affects the yield, density, and quality of the nanotubes. Successful implementation of combinatorial optimization methods in the development of highly active, carbon nanotube catalysts is demonstrated, as well as the identification of catalyst formulations that lead to varying densities and shapes of aligned nanotube towers.

  2. Noncovalent functionalization of pristine CVD single-walled carbon nanotubes with 3d metal(II) phthalocyanines by adsorption from the gas phase

    NASA Astrophysics Data System (ADS)

    Basiuk, Vladimir A.; Flores-Sánchez, Laura J.; Meza-Laguna, Victor; Flores-Flores, José Ocotlán; Bucio-Galindo, Lauro; Puente-Lee, Iván; Basiuk, Elena V.

    2018-04-01

    , calculated at the PBE-D/DNP level of density functional theory, also suggested that the interactions between metal phthalocyanines studied and nanotube sidewalls are very strong.

  3. Multi-Functional Carbon Fibre Composites using Carbon Nanotubes as an Alternative to Polymer Sizing

    PubMed Central

    Pozegic, T. R.; Anguita, J. V.; Hamerton, I.; Jayawardena, K. D. G. I.; Chen, J-S.; Stolojan, V.; Ballocchi, P.; Walsh, R.; Silva, S. R. P.

    2016-01-01

    Carbon fibre reinforced polymers (CFRP) were introduced to the aerospace, automobile and civil engineering industries for their high strength and low weight. A key feature of CFRP is the polymer sizing - a coating applied to the surface of the carbon fibres to assist handling, improve the interfacial adhesion between fibre and polymer matrix and allow this matrix to wet-out the carbon fibres. In this paper, we introduce an alternative material to the polymer sizing, namely carbon nanotubes (CNTs) on the carbon fibres, which in addition imparts electrical and thermal functionality. High quality CNTs are grown at a high density as a result of a 35 nm aluminium interlayer which has previously been shown to minimise diffusion of the catalyst in the carbon fibre substrate. A CNT modified-CFRP show 300%, 450% and 230% improvements in the electrical conductivity on the ‘surface’, ‘through-thickness’ and ‘volume’ directions, respectively. Furthermore, through-thickness thermal conductivity calculations reveal a 107% increase. These improvements suggest the potential of a direct replacement for lightning strike solutions and to enhance the efficiency of current de-icing solutions employed in the aerospace industry. PMID:27876858

  4. Multi-Functional Carbon Fibre Composites using Carbon Nanotubes as an Alternative to Polymer Sizing

    NASA Astrophysics Data System (ADS)

    Pozegic, T. R.; Anguita, J. V.; Hamerton, I.; Jayawardena, K. D. G. I.; Chen, J.-S.; Stolojan, V.; Ballocchi, P.; Walsh, R.; Silva, S. R. P.

    2016-11-01

    Carbon fibre reinforced polymers (CFRP) were introduced to the aerospace, automobile and civil engineering industries for their high strength and low weight. A key feature of CFRP is the polymer sizing - a coating applied to the surface of the carbon fibres to assist handling, improve the interfacial adhesion between fibre and polymer matrix and allow this matrix to wet-out the carbon fibres. In this paper, we introduce an alternative material to the polymer sizing, namely carbon nanotubes (CNTs) on the carbon fibres, which in addition imparts electrical and thermal functionality. High quality CNTs are grown at a high density as a result of a 35 nm aluminium interlayer which has previously been shown to minimise diffusion of the catalyst in the carbon fibre substrate. A CNT modified-CFRP show 300%, 450% and 230% improvements in the electrical conductivity on the ‘surface’, ‘through-thickness’ and ‘volume’ directions, respectively. Furthermore, through-thickness thermal conductivity calculations reveal a 107% increase. These improvements suggest the potential of a direct replacement for lightning strike solutions and to enhance the efficiency of current de-icing solutions employed in the aerospace industry.

  5. Multi-Functional Carbon Fibre Composites using Carbon Nanotubes as an Alternative to Polymer Sizing.

    PubMed

    Pozegic, T R; Anguita, J V; Hamerton, I; Jayawardena, K D G I; Chen, J-S; Stolojan, V; Ballocchi, P; Walsh, R; Silva, S R P

    2016-11-23

    Carbon fibre reinforced polymers (CFRP) were introduced to the aerospace, automobile and civil engineering industries for their high strength and low weight. A key feature of CFRP is the polymer sizing - a coating applied to the surface of the carbon fibres to assist handling, improve the interfacial adhesion between fibre and polymer matrix and allow this matrix to wet-out the carbon fibres. In this paper, we introduce an alternative material to the polymer sizing, namely carbon nanotubes (CNTs) on the carbon fibres, which in addition imparts electrical and thermal functionality. High quality CNTs are grown at a high density as a result of a 35 nm aluminium interlayer which has previously been shown to minimise diffusion of the catalyst in the carbon fibre substrate. A CNT modified-CFRP show 300%, 450% and 230% improvements in the electrical conductivity on the 'surface', 'through-thickness' and 'volume' directions, respectively. Furthermore, through-thickness thermal conductivity calculations reveal a 107% increase. These improvements suggest the potential of a direct replacement for lightning strike solutions and to enhance the efficiency of current de-icing solutions employed in the aerospace industry.

  6. Multifunctional smart composites with integrated carbon nanotube yarn and sheet

    NASA Astrophysics Data System (ADS)

    Chauhan, Devika; Hou, Guangfeng; Ng, Vianessa; Chaudhary, Sumeet; Paine, Michael; Moinuddin, Khwaja; Rabiee, Massoud; Cahay, Marc; Lalley, Nicholas; Shanov, Vesselin; Mast, David; Liu, Yijun; Yin, Zhangzhang; Song, Yi; Schulz, Mark

    2017-04-01

    Multifunctional smart composites (MSCs) are materials that combine the good electrical and thermal conductivity, high tensile and shear strength, good impact toughness, and high stiffness properties of metals; the light weight and corrosion resistance properties of composites; and the sensing or actuation properties of smart materials. The basic concept for MSCs was first conceived by Daniel Inman and others about 25 years ago. Current laminated carbon and glass fiber polymeric composite materials have high tensile strength and are light in weight, but they still lack good electrical and thermal conductivity, and they are sensitive to delamination. Carbon nanotube yarn and sheets are lightweight, electrically and thermally conductive materials that can be integrated into laminated composite materials to form MSCs. This paper describes the manufacturing of high quality carbon nanotube yarn and sheet used to form MSCs, and integrating the nanotube yarn and sheet into composites at low volume fractions. Various up and coming technical applications of MSCs are discussed including composite toughening for impact and delamination resistance; structural health monitoring; and structural power conduction. The global carbon nanotube overall market size is estimated to grow from 2 Billion in 2015 to 5 Billion by 2020 at a CAGR of 20%. Nanotube yarn and sheet products are predicted to be used in aircraft, wind machines, automobiles, electric machines, textiles, acoustic attenuators, light absorption, electrical wire, sporting equipment, tires, athletic apparel, thermoelectric devices, biomedical devices, lightweight transformers, and electromagnets. In the future, due to the high maximum current density of nanotube conductors, nanotube electromagnetic devices may also become competitive with traditional smart materials in terms of power density.

  7. Boron Nitride Nanotubes: Recent Advances in Their Synthesis, Functionalization, and Applications.

    PubMed

    Lee, Chee Huei; Bhandari, Shiva; Tiwari, Bishnu; Yapici, Nazmiye; Zhang, Dongyan; Yap, Yoke Khin

    2016-07-15

    A comprehensive overview of current research progress on boron nitride nanotubes (BNNTs) is presented in this article. Particularly, recent advancements in controlled synthesis and large-scale production of BNNTs will first be summarized. While recent success in mass production of BNNTs has opened up new opportunities to implement the appealing properties in various applications, concerns about product purity and quality still remain. Secondly, we will summarize the progress in functionalization of BNNTs, which is the necessary step for their applications. Additionally, selected potential applications in structural composites and biomedicine will be highlighted.

  8. Functionalization of super-aligned carbon nanotube film using hydrogen peroxide solution and its application in copper electrodeposition.

    PubMed

    Xiong, Lunqiao; Shuai, Jing; Hou, Zecheng; Zhu, Lin; Li, Wenzhen

    2017-07-15

    In order to make super-aligned carbon nanotubes (SACNT) homogeneously spread in electrolytes, a swift and effective method was devised for surface functionalization of SACNT film by ohmic heating using hydrogen peroxide solution. Controllable generation of defects and notable graft of oxygen functional groups on the sidewall of SACNTs were induced as proven by X-ray photoelectron spectroscopy and Raman spectroscopy. Differently from the harsh wet chemical oxidation, the super-aligned morphology and structural integrity of carbon nanotubes in the SACNT film were found to be well preserved by electron microscopy analysis. The functionalized treatment can remove extraneous material contaminating SACNT film and improve its conductivity. The grafting of polar ionizable groups has been proved to effectively eliminate the agglomeration of SACNTs. When the oxidized SACNT film was used as host material for electrodeposition of copper, the composite film of well-bonded SACNTs and Cu was successfully prepared. Copyright © 2017 Elsevier Inc. All rights reserved.

  9. A Novel Catalyst Deposition Technique for the Growth of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Delzeit, Lance; Cassell, A.; Stevens, R.; Nguyen, C.; Meyyappan, M.; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    This viewgraph presentation provides information on the development of a technique at NASA's Ames Research Center by which carbon nanotubes (NT) can be grown. The project had several goals which included: 1) scaleability, 2) ability to control single wall nanotube (SWNT) and multiwall nanotube (MWNT) formation, 3) ability to control the density of nanotubes as they grow, 4) ability to apply standard masking techniques for NT patterning. Information regarding the growth technique includes its use of a catalyst deposition process. SWNTs of varying thicknesses can be grown by changing the catalyst composition. Demonstrations are given of various methods of masking including the use of transmission electron microscopic (TEM) grids.

  10. Wetting behavior of nonpolar nanotubes in simple dipolar liquids for varying nanotube diameter and solute-solvent interactions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Rana, Malay Kumar; Chandra, Amalendu, E-mail: amalen@iitk.ac.in

    2015-01-21

    Atomistic simulations of model nonpolar nanotubes in a Stockmayer liquid are carried out for varying nanotube diameter and nanotube-solvent interactions to investigate solvophobic interactions in generic dipolar solvents. We have considered model armchair type single-walled nonpolar nanotubes with increasing radii from (5,5) to (12,12). The interactions between solute and solvent molecules are modeled by the well-known Lennard-Jones and repulsive Weeks-Chandler-Andersen potentials. We have investigated the density profiles and microscopic arrangement of Stockmayer molecules, orientational profiles of their dipole vectors, time dependence of their occupation, and also the translational and rotational motion of solvent molecules in confined environments of the cylindricalmore » nanopores and also in their external peripheral regions. The present results of structural and dynamical properties of Stockmayer molecules inside and near atomistically rough nonpolar surfaces including their wetting and dewetting behavior for varying interactions provide a more generic picture of solvophobic effects experienced by simple dipolar liquids without any specific interactions such as hydrogen bonds.« less

  11. Bandgap oscillation in quasiperiodic (BN)xCy nanotubes

    NASA Astrophysics Data System (ADS)

    Freitas, A.; Bezerra, C. G.; Azevedo, S.; Machado, L. D.; Pedreira, D. O.

    2016-12-01

    In the present contribution, we apply first-principles calculations to study the effects of quasiperiodic disorder on the physical properties of BN and C nanotubes. We take BN nanotubes (BNNTs) and C nanotubes (CNTs) as building blocks and construct quasiperiodic BNxCy nanotubes according to the Fibonacci sequence. We studied armchair and zigzag nanotubes of varying diameters. Our results demonstrate that the energy gap oscillates as a function of the n-generation index of the Fibonacci sequence. Moreover, we show that the choice of the BNNTs and CNTs may lead to a quasiperiodic BNxCy nanotube presenting an adjustable energy gap. We obtained a variety of quasiperiodic nanotubes with energy gaps ranging from 0.29 eV to 1.06 eV, which may be of interest for specific technological applications. Finally, it is also demonstrated that the specific heat of the quasiperiodic zigzag and armchair nanotubes presents an oscillatory behavior in the low temperature regime, and that this behavior depends on the curvature of the nanotube.

  12. Tuning carbon nanotube assembly for flexible, strong and conductive films

    NASA Astrophysics Data System (ADS)

    Wang, Yanjie; Li, Min; Gu, Yizhuo; Zhang, Xiaohua; Wang, Shaokai; Li, Qingwen; Zhang, Zuoguang

    2015-02-01

    Carbon nanotubes are ideal scaffolds for designing and architecting flexible graphite films with tunable mechanical, electrical and thermal properties. Herein, we demonstrate that the assembly of aligned carbon nanotubes with different aggregation density and morphology leads to different mechanical properties and anisotropic electrical conduction along the films. Using drying evaporation under tension treatment, the carbon nanotubes can be assembled into strong films with tensile strength and Young's modulus as high as 3.2 GPa and 124 GPa, respectively, leading to a remarkable toughness of 54.38 J g-1, greatly outperforming conventional graphite films, spider webs and even Kevlar fiber films. Different types of solvents may result in the assembly of CNTs with different aggregation morphology and therefore different modulus. In addition, we reveal that the high density assembly of aligned CNTs correlates with better electric conduction along the axial direction, enabling these flexible graphite films to be both strong and conductive.Carbon nanotubes are ideal scaffolds for designing and architecting flexible graphite films with tunable mechanical, electrical and thermal properties. Herein, we demonstrate that the assembly of aligned carbon nanotubes with different aggregation density and morphology leads to different mechanical properties and anisotropic electrical conduction along the films. Using drying evaporation under tension treatment, the carbon nanotubes can be assembled into strong films with tensile strength and Young's modulus as high as 3.2 GPa and 124 GPa, respectively, leading to a remarkable toughness of 54.38 J g-1, greatly outperforming conventional graphite films, spider webs and even Kevlar fiber films. Different types of solvents may result in the assembly of CNTs with different aggregation morphology and therefore different modulus. In addition, we reveal that the high density assembly of aligned CNTs correlates with better electric conduction

  13. Bienzyme bionanomultilayer electrode for glucose biosensing based on functional carbon nanotubes and sugar-lectin biospecific interaction.

    PubMed

    Chen, Huan; Xi, Fengna; Gao, Xia; Chen, Zhichun; Lin, Xianfu

    2010-08-01

    Bienzyme bionanomultilayer electrode for glucose biosensing was constructed based on functional carbon nanotubes and sugar-lectin biospecific interaction through layer-by-layer (LBL) assembly. After being functionalized by wrapping with polyelectrolyte, multiwalled carbon nanotubes (MCNTs) were water soluble and positively charged. MCNT-bienzyme bionanomultilayer electrode was then fabricated by LBL assembly of horseradish peroxidase (HRP) and glucose oxidase (GOD) on functional MCNT modified electrode. The attachment of the MCNT-bienzyme bionanomultilayer with the underlying electrode and each layer in the bionanomultilayer was based on reliably electrostatic or sugar-lectin biospecific interaction. The developed bienzyme biosensor exhibited fast amperometric response for the determination of glucose. The linear response of the developed biosensor for the determination of glucose ranged from 2.0 x 10(-6) to 1.7 x 10(-4) M with a detection limit of 2.5 x 10(-7) M. The biosensor can be used directly to determine glucose in serum. The construction of the bienzyme biosensor showed potential for the preparation of MCNT-enzyme nanocomposite with controllability and high performance. Copyright 2010 Elsevier Inc. All rights reserved.

  14. Density Functional Calculations for the Neutron Star Matter at Subnormal Density

    NASA Astrophysics Data System (ADS)

    Kashiwaba, Yu; Nakatsukasa, Takashi

    The pasta phases of nuclear matter, whose existence is suggested at low density, may influence observable properties of neutron stars. In order to investigate properties of the neutron star matter, we calculate self-consistent solutions for the ground states of slab-like phase using the microscopic density functional theory with Bloch wave functions. The calculations are performed at each point of fixed average density and proton fraction (\\bar{ρ },Yp), varying the lattice constant of the unit cell. For small Yp values, the dripped neutrons emerge in the ground state, while the protons constitute the slab (crystallized) structure. The shell effect of protons affects the thickness of the slab nuclei.

  15. Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

    PubMed

    Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

    2015-04-21

    We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

  16. Interaction Between New Anti-cancer Drug Syndros and CNT(6,6-6) Nanotube for Medical Applications: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited state), FMO, MEP and HOMO-LUMO Investigation

    NASA Astrophysics Data System (ADS)

    Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Kumar, Rakesh

    2018-03-01

    In the present work, Density Functional Theory (DFT) was first time employed to investigate the interaction between new drug (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (Syndros) and the CNT(6,6-6) Nanotube in the gaseous phase. The interaction effects of compounds Syndros and CNT (6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge was also determined and discussed. The electronic spectra of the Syndros and the complex CNT(6,6-6)/Syndros in the gas phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for the formation of adsorption effect on maximum wavelength of the Syndros. Nucleus-Independent Chemical Shifts (NICS) calculations have also been carried out for the compound Syndors and the complex CNT(6,6-6)/Syndros and the aromaticity of the compound Syndors before and after interaction with the CNT(6,6-6) Nanotube was investigated.

  17. Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis.

    PubMed

    Watkins, Marquita; Sizochenko, Natalia; Moore, Quentarius; Golebiowski, Marek; Leszczynska, Danuta; Leszczynski, Jerzy

    2017-02-01

    The presence of chlorophenols in drinking water can be hazardous to human health. Understanding the mechanisms of adsorption under specific experimental conditions would be beneficial when developing methods to remove toxic substances from drinking water during water treatment in order to limit human exposure to these contaminants. In this study, we investigated the sorption of chlorophenols on multi-walled carbon nanotubes using a density functional theory (DFT) approach. This was applied to study selected interactions between six solvents, five types of nanotubes, and six chlorophenols. Experimental data were used to construct structure-adsorption relationship (SAR) models that describe the recovery process. Specific interactions between solvents and chlorophenols were taken into account in the calculations by using novel specific mixture descriptors.

  18. Magnetic nanotubes

    DOEpatents

    Matsui, Hiroshi; Matsunaga, Tadashi

    2010-11-16

    A magnetic nanotube includes bacterial magnetic nanocrystals contacted onto a nanotube which absorbs the nanocrystals. The nanocrystals are contacted on at least one surface of the nanotube. A method of fabricating a magnetic nanotube includes synthesizing the bacterial magnetic nanocrystals, which have an outer layer of proteins. A nanotube provided is capable of absorbing the nanocrystals and contacting the nanotube with the nanocrystals. The nanotube is preferably a peptide bolaamphiphile. A nanotube solution and a nanocrystal solution including a buffer and a concentration of nanocrystals are mixed. The concentration of nanocrystals is optimized, resulting in a nanocrystal to nanotube ratio for which bacterial magnetic nanocrystals are immobilized on at least one surface of the nanotubes. The ratio controls whether the nanocrystals bind only to the interior or to the exterior surfaces of the nanotubes. Uses include cell manipulation and separation, biological assay, enzyme recovery, and biosensors.

  19. Selective functionalization of carbon nanotube tips allowing fabrication of new classes of nanoscale sensing and manipulation tools

    NASA Technical Reports Server (NTRS)

    Wade, Lawrence A. (Inventor); Shapiro, Ian R. (Inventor); Bittner, Jr., Vern Garrett (Inventor); Collier, Charles Patrick (Inventor); Esplandiu, Maria J. (Inventor); Giapis, Konstantinos P. (Inventor)

    2009-01-01

    Embodiments in accordance with the present invention relate to techniques for the growth and attachment of single wall carbon nanotubes (SWNT), facilitating their use as robust and well-characterized tools for AFM imaging and other applications. In accordance with one embodiment, SWNTs attached to an AFM tip can function as a structural scaffold for nanoscale device fabrication on a scanning probe. Such a probe can trigger, with nanometer precision, specific biochemical reactions or conformational changes in biological systems. The consequences of such triggering can be observed in real time by single-molecule fluorescence, electrical, and/or AFM sensing. Specific embodiments in accordance with the present invention utilize sensing and manipulation of individual molecules with carbon nanotubes, coupled with single-molecule fluorescence imaging, to allow observation of spectroscopic signals in response to mechanically induced molecular changes. Biological macromolecules such as proteins or DNA can be attached to nanotubes to create highly specific single-molecule probes for investigations of intermolecular dynamics, for assembling hybrid biological and nanoscale materials, or for developing molecular electronics. In one example, electrical wiring of single redox enzymes to carbon nanotube scanning probes allows observation and electrochemical control over single enzymatic reactions by monitoring fluorescence from a redox-active cofactor or the formation of fluorescent products. Enzymes ''nanowired'' to the tips of carbon nanotubes in accordance with embodiments of the present invention, may enable extremely sensitive probing of biological stimulus-response with high spatial resolution, including product-induced signal transduction.

  20. Excitation energies from range-separated time-dependent density and density matrix functional theory.

    PubMed

    Pernal, Katarzyna

    2012-05-14

    Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other

  1. DNA-assisted assembly of carbon nanotubes and MnO2 nanospheres as electrodes for high-performance asymmetric supercapacitors.

    PubMed

    Guo, Chun Xian; Chitre, Amey Anil; Lu, Xianmao

    2014-03-14

    A DNA-assisted assembly approach is developed to fabricate a capacitor-type electrode material, DNA-functionalized carbon nanotubes (CNTs@DNA), and a battery-type electrode material, DNA@CNTs-bridged MnO2 spheres (CNTs@DNA-MnO2), for asymmetric supercapacitors. An energy density of 11.6 W h kg(-1) is achieved at a power density of 185.5 W kg(-1) with a high MnO2 mass loading of 4.2 mg cm(-2). It is found that DNA assembly plays a critical role in the enhanced supercapacitor performance. This is because while DNA molecules functionalize carbon nanotubes (CNTs) via π-π stacking, their hydrophilic sugar-phosphate backbones also promote the dispersion of CNTs. The resultant CNTs@DNA chains can link multiple MnO2 spheres to form a networked architecture that facilitates charge transfer and effective MnO2 utilization. The improved performance of the asymmetric supercapacitors indicates that DNA-assisted assembly offers a promising approach to the fabrication of high-performance energy storage devices.

  2. Vibration characteristics of functionally graded carbon nanotube reinforced composite rectangular plates on Pasternak foundation with arbitrary boundary conditions and internal line supports

    NASA Astrophysics Data System (ADS)

    Zhong, Rui; Wang, Qingshan; Tang, Jinyuan; Shuai, Cijun; Liang, Qian

    2018-02-01

    This paper presents the first known vibration characteristics of moderately thick functionally graded carbon nanotube reinforced composite rectangular plates on Pasternak foundation with arbitrary boundary conditions and internal line supports on the basis of the firstorder shear deformation theory. Different distributions of single walled carbon nanotubes (SWCNTs) along the thickness are considered. Uniform and other three kinds of functionally graded distributions of carbon nanotubes along the thickness direction of plates are studied. The solutions carried out using an enhanced Ritz method mainly include the following three points: Firstly, create the Lagrange energy function by the energy principle; Secondly, as the main innovation point, the modified Fourier series are chosen as the basic functions of the admissible functions of the plates to eliminate all the relevant discontinuities of the displacements and their derivatives at the edges; Lastly, solve the natural frequencies as well as the associated mode shapes by means of the Ritz-variational energy method. In this study, the influences of the volume fraction of CNTs, distribution type of CNTs, boundary restrain parameters, location of the internal line supports, foundation coefficients on the natural frequencies and mode shapes of the FG-CNT reinforced composite rectangular plates are presented.

  3. Process for making polymers comprising derivatized carbon nanotubes and compositions thereof

    NASA Technical Reports Server (NTRS)

    Tour, James M. (Inventor); Bahr, Jeffrey L. (Inventor); Yang, Jiping (Inventor)

    2007-01-01

    The present invention incorporates new processes for blending derivatized carbon nanotubes into polymer matrices to create new polymer/composite materials. When modified with suitable chemical groups using diazonium chemistry, the nanotubes can be made chemically compatible with a polymer matrix, allowing transfer of the properties of the nanotubes (such as mechanical strength) to the properties of the composite material as a whole. To achieve this, the derivatized (modified) carbon nanotubes are physically blended with the polymeric material, and/or, if desired, allowed to react at ambient or elevated temperature. These methods can be utilized to append functionalities to the nanotubes that will further covalently bond to the host polymer matrix, or directly between two tubes themselves. Furthermore, the nanotubes can be used as a generator of polymer growth, wherein the nanotubes are derivatized with a functional group that is an active part of a polymerization process, which would also result in a composite material in which the carbon nanotubes are chemically involved.

  4. Molecular dynamics simulation of diffusion of gases in a carbon-nanotube-polymer composite

    NASA Astrophysics Data System (ADS)

    Lim, Seong Y.; Sahimi, Muhammad; Tsotsis, Theodore T.; Kim, Nayong

    2007-07-01

    Extensive molecular dynamics (MD) simulations were carried out to compute the solubilities and self-diffusivities of CO2 and CH4 in amorphous polyetherimide (PEI) and mixed-matrix PEI generated by inserting single-walled carbon nanotubes into the polymer. Atomistic models of PEI and its composites were generated using energy minimizations, MD simulations, and the polymer-consistent force field. Two types of polymer composite were generated by inserting (7,0) and (12,0) zigzag carbon nanotubes into the PEI structure. The morphologies of PEI and its composites were characterized by their densities, radial distribution functions, and the accessible free volumes, which were computed with probe molecules of different sizes. The distributions of the cavity volumes were computed using the Voronoi tessellation method. The computed self-diffusivities of the gases in the polymer composites are much larger than those in pure PEI. We find, however, that the increase is not due to diffusion of the gases through the nanotubes which have smooth energy surfaces and, therefore, provide fast transport paths. Instead, the MD simulations indicate a squeezing effect of the nanotubes on the polymer matrix that changes the composite polymers’ free-volume distributions and makes them more sharply peaked. The presence of nanotubes also creates several cavities with large volumes that give rise to larger diffusivities in the polymer composites. This effect is due to the repulsive interactions between the polymer and the nanotubes. The solubilities of the gases in the polymer composites are also larger than those in pure PEI, hence indicating larger gas permeabilities for mixed-matrix PEI than PEI itself.

  5. Vertically aligned multiwalled carbon nanotubes as electronic interconnects

    NASA Astrophysics Data System (ADS)

    Gopee, Vimal Chandra

    The drive for miniaturisation of electronic circuits provides new materials challenges for the electronics industry. Indeed, the continued downscaling of transistor dimensions, described by Moore’s Law, has led to a race to find suitable replacements for current interconnect materials to replace copper. Carbon nanotubes have been studied as a suitable replacement for copper due to its superior electrical, thermal and mechanical properties. One of the advantages of using carbon nanotubes is their high current carrying capacity which has been demonstrated to be three orders of magnitude greater than that of copper. Most approaches in the implementation of carbon nanotubes have so far focused on the growth in vias which limits their application. In this work, a process is described for the transfer of carbon nanotubes to substrates allowing their use for more varied applications. Arrays of vertically aligned multiwalled carbon nanotubes were synthesised by photo-thermal chemical vapour deposition with high growth rates. Raman spectroscopy was used to show that the synthesised carbon nanotubes were of high quality. The carbon nanotubes were exposed to an oxygen plasma and the nature of the functional groups present was determined using X-ray photoelectron spectroscopy. Functional groups, such as carboxyl, carbonyl and hydroxyl groups, were found to be present on the surface of the multiwalled carbon nanotubes after the functionalisation process. The multiwalled carbon nanotubes were metallised after the functionalisation process using magnetron sputtering. Two materials, solder and sintered silver, were chosen to bind carbon nanotubes to substrates so as to enable their transfer and also to make electrical contact. The wettability of solder to carbon nanotubes was investigated and it was demonstrated that both functionalisation and metallisation were required in order for solder to bond with the carbon nanotubes. Similarly, functionalisation followed by metallisation

  6. Uniform magnetic fields in density-functional theory

    NASA Astrophysics Data System (ADS)

    Tellgren, Erik I.; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M.

    2018-01-01

    We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

  7. Uniform magnetic fields in density-functional theory.

    PubMed

    Tellgren, Erik I; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M

    2018-01-14

    We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

  8. Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

    PubMed

    Patra, Bikash; Jana, Subrata; Samal, Prasanjit

    2018-03-28

    The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree-Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee-Yang-Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

  9. Molecular perspective on diazonium adsorption for controllable functionalization of single-walled carbon nanotubes in aqueous surfactant solutions.

    PubMed

    Lin, Shangchao; Hilmer, Andrew J; Mendenhall, Jonathan D; Strano, Michael S; Blankschtein, Daniel

    2012-05-16

    Functionalization of single-walled carbon nanotubes (SWCNTs) using diazonium salts allows modification of their optical and electronic properties for a variety of applications, ranging from drug-delivery vehicles to molecular sensors. However, control of the functionalization process remains a challenge, requiring molecular-level understanding of the adsorption of diazonium ions onto heterogeneous, charge-mobile SWCNT surfaces, which are typically decorated with surfactants. In this paper, we combine molecular dynamics (MD) simulations, experiments, and equilibrium reaction modeling to understand and model the extent of diazonium functionalization of SWCNTs coated with various surfactants (sodium cholate, sodium dodecyl sulfate, and cetyl trimethylammonium bromide). We show that the free energy of diazonium adsorption, determined using simulations, can be used to rank surfactants in terms of the extent of functionalization attained following their adsorption on the nanotube surface. The difference in binding affinities between linear and rigid surfactants is attributed to the synergistic binding of the diazonium ion to the local "hot/cold spots" formed by the charged surfactant heads. A combined simulation-modeling framework is developed to provide guidance for controlling the various sensitive experimental conditions needed to achieve the desired extent of SWCNT functionalization.

  10. Density functional study of double ionization energies

    NASA Astrophysics Data System (ADS)

    Chong, D. P.

    2008-02-01

    In this paper, double ionization energies (DIEs) of gas-phase atoms and molecules are calculated by energy difference method with density functional theory. To determine the best functional for double ionization energies, we first study 24 main group atoms in the second, third, and fourth periods. An approximation is used in which the electron density is first obtained from a density functional computation with the exchange-correlation potential Vxc known as statistical average of orbital potentials, after which the energy is computed from that density with 59 different exchange-correlation energy functionals Exc. For the 24 atoms, the two best Exc functional providing DIEs with average absolute deviation (AAD) of only 0.25eV are the Perdew-Burke-Ernzerhof functional modified by Hammer et al. [Phys. Rev. B 59, 6413 (1999)] and one known as the Krieger-Chen-Iafrate-Savin functional modified by Krieger et al. (unpublished). Surprisingly, none of the 20 available hybrid functionals is among the top 15 functionals for the DIEs of the 24 atoms. A similar procedure is then applied to molecules, with opposite results: Only hybrid functionals are among the top 15 functionals for a selection of 29molecules. The best Exc functional for the 29molecules is found to be the Becke 1997 functional modified by Wilson et al. [J. Chem. Phys. 115, 9233 (2001)]. With that functional, the AAD from experiment for DIEs of 29molecules is just under 0.5eV. If the two suspected values for C2H2 and Fe(CO)5 are excluded, the AAD improves to 0.32eV. Many other hybrid functionals perform almost as well.

  11. Boron nitride nanotubes and nanosheets.

    PubMed

    Golberg, Dmitri; Bando, Yoshio; Huang, Yang; Terao, Takeshi; Mitome, Masanori; Tang, Chengchun; Zhi, Chunyi

    2010-06-22

    Hexagonal boron nitride (h-BN) is a layered material with a graphite-like structure in which planar networks of BN hexagons are regularly stacked. As the structural analogue of a carbon nanotube (CNT), a BN nanotube (BNNT) was first predicted in 1994; since then, it has become one of the most intriguing non-carbon nanotubes. Compared with metallic or semiconducting CNTs, a BNNT is an electrical insulator with a band gap of ca. 5 eV, basically independent of tube geometry. In addition, BNNTs possess a high chemical stability, excellent mechanical properties, and high thermal conductivity. The same advantages are likely applicable to a graphene analogue-a monatomic layer of a hexagonal BN. Such unique properties make BN nanotubes and nanosheets a promising nanomaterial in a variety of potential fields such as optoelectronic nanodevices, functional composites, hydrogen accumulators, electrically insulating substrates perfectly matching the CNT, and graphene lattices. This review gives an introduction to the rich BN nanotube/nanosheet field, including the latest achievements in the synthesis, structural analyses, and property evaluations, and presents the purpose and significance of this direction in the light of the general nanotube/nanosheet developments.

  12. A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies.

    PubMed

    Esrafili, Mehdi D; Behzadi, Hadi

    2013-06-01

    A density functional theory study was carried out to predict the electrostatic potentials as well as average local ionization energies on both the outer and the inner surfaces of carbon, boron-nitride (BN), boron-phosphide (BP) and silicon-carbide (SiC) single-walled nanotubes. For each nanotube, the effect of tube radius on the surface potentials and calculated average local ionization energies was investigated. It is found that SiC and BN nanotubes have much stronger and more variable surface potentials than do carbon and BP nanotubes. For the SiC, BN and BP nanotubes, there are characteristic patterns of positive and negative sites on the outer lateral surfaces. On the other hand, a general feature of all of the systems studied is that stronger potentials are associated with regions of higher curvature. According to the evaluated surface electrostatic potentials, it is concluded that, for the narrowest tubes, the water solubility of BN tubes is slightly greater than that of SiC followed by carbon and BP nanotubes.

  13. Coaxial nanocable composed by imogolite and carbon nanotubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ramírez, M.; González, R. I.; Munoz, F.

    2015-12-31

    The discovery and development of Carbon Nanotubes (CNTs) at the beginning of the 1990s has driven a major part of solid state research. The electronic properties of the CNTs have generated a large number of ideas, as building coaxial nanocables. In this work we propose a possible type of such nanocables, which is formed by three nanostructures: two conducting CNTs, where one of them is covered by an insulator (an inorganic oxide nanotube: the imogolite aluminosilicate). The theoretical calculations were carried out using the density functional tight-binding formalism, by means of the DFTB+ code. This formalism allows to calculate themore » band structure, which compares favorably with DFT calculations, but with a significantly lower computational cost. As a first step, we reproduce the calculations of already published results, where the formation of a nanocable composed by one CNT and the imogolite as an insulator. Afterwards, we simulate the band structure for the proposed structure to study the feasibility of the coaxial nanocable. Finally, using classical MD simulations, we study the possible mechanisms of formation of these nanocables.« less

  14. Enhanced Electro-Static Modulation of Ionic Diffusion through Carbon Nanotube Membranes by Diazonium Grafting Chemistry

    PubMed Central

    Majumder, Mainak; Keis, Karin; Zhan, Xin; Meadows, Corey; Cole, Jeggan

    2013-01-01

    A membrane structure consisting of an aligned array of open ended carbon nanotubes (~ 7 nm i.d.) spanning across an inert polymer matrix allows the diffusive transport of aqueous ionic species through CNT cores. The plasma oxidation process that opens CNTs tips inherently introduces carboxylic acid groups at the CNT tips, which allows for a limited amount of chemical functional at the CNT pore entrance. However for numerous applications, it is important to increase the density of carboxylic acid groups at the pore entrance for effective separation processes. Aqueous diazonium based electro-chemistry significantly increases the functional density of carboxylic acid groups. pH dependent dye adsorption-desorption and interfacial capacitance measurements indicate ~ 5–6 times increase in functional density. To further control the spatial location of the functional chemistry, a fast flowing inert liquid column inside the CNT core is found to restrict the diazonium grafting to the CNT tips only. This is confirmed by the increased flux of positively charged Ru(bi-py)3+2 with anionic functionality. The electrostatic enhancement of ion diffusion is readily screened in 0.1(M) electrolyte solution consistent with the membrane pore geometry and increased functional density. PMID:25132719

  15. Conductance of AFM Deformed Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Maiti, Amitesh; Anatram, M. P.; Biegel, Bryan (Technical Monitor)

    2002-01-01

    This viewgraph presentation provides information on the electrical conductivity of carbon nanotubes upon deformation by atomic force microscopy (AFM). The density of states and conductance were computed using four orbital tight-binding method with various parameterizations. Different chiralities develop bandgap that varies with chirality.

  16. Energy density functional on a microscopic basis

    NASA Astrophysics Data System (ADS)

    Baldo, M.; Robledo, L.; Schuck, P.; Viñas, X.

    2010-06-01

    In recent years impressive progress has been made in the development of highly accurate energy density functionals, which allow us to treat medium-heavy nuclei. In this approach one tries to describe not only the ground state but also the first relevant excited states. In general, higher accuracy requires a larger set of parameters, which must be carefully chosen to avoid redundancy. Following this line of development, it is unavoidable that the connection of the functional with the bare nucleon-nucleon interaction becomes more and more elusive. In principle, the construction of a density functional from a density matrix expansion based on the effective nucleon-nucleon interaction is possible, and indeed the approach has been followed by few authors. However, to what extent a density functional based on such a microscopic approach can reach the accuracy of the fully phenomenological ones remains an open question. A related question is to establish which part of a functional can be actually derived by a microscopic approach and which part, in contrast, must be left as purely phenomenological. In this paper we discuss the main problems that are encountered when the microscopic approach is followed. To this purpose we will use the method we have recently introduced to illustrate the different aspects of these problems. In particular we will discuss the possible connection of the density functional with the nuclear matter equation of state and the distinct features of finite-size effect typical of nuclei.

  17. Inorganic nanotubes and electro-fluidic devices fabricated therefrom

    DOEpatents

    Yang, Peidong [Kensington, CA; Majumdar, Arunava [Orinda, CA; Fan, Rong [Pasadena, CA; Karnik, Rohit [Cambridge, MA

    2011-03-01

    Nanofluidic devices incorporating inorganic nanotubes fluidly coupled to channels or nanopores for supplying a fluid containing chemical or bio-chemical species are described. In one aspect, two channels are fluidly interconnected with a nanotube. Electrodes on opposing sides of the nanotube establish electrical contact with the fluid therein. A bias current is passed between the electrodes through the fluid, and current changes are detected to ascertain the passage of select molecules, such as DNA, through the nanotube. In another aspect, a gate electrode is located proximal the nanotube between the two electrodes thus forming a nanofluidic transistor. The voltage applied to the gate controls the passage of ionic species through the nanotube selected as either or both ionic polarities. In either of these aspects the nanotube can be modified, or functionalized, to control the selectivity of detection or passage.

  18. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

    PubMed

    Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

    2015-08-11

    The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

  19. Transparent conducting oxide nanotubes

    NASA Astrophysics Data System (ADS)

    Alivov, Yahya; Singh, Vivek; Ding, Yuchen; Nagpal, Prashant

    2014-09-01

    Thin film or porous membranes made of hollow, transparent, conducting oxide (TCO) nanotubes, with high chemical stability, functionalized surfaces and large surface areas, can provide an excellent platform for a wide variety of nanostructured photovoltaic, photodetector, photoelectrochemical and photocatalytic devices. While large-bandgap oxide semiconductors offer transparency for incident light (below their nominal bandgap), their low carrier concentration and poor conductivity makes them unsuitable for charge conduction. Moreover, materials with high conductivity have nominally low bandgaps and hence poor light transmittance. Here, we demonstrate thin films and membranes made from TiO2 nanotubes heavily-doped with shallow Niobium (Nb) donors (up to 10%, without phase segregation), using a modified electrochemical anodization process, to fabricate transparent conducting hollow nanotubes. Temperature dependent current-voltage characteristics revealed that TiO2 TCO nanotubes, doped with 10% Nb, show metal-like behavior with resistivity decreasing from 6.5 × 10-4 Ωcm at T = 300 K (compared to 6.5 × 10-1 Ωcm for nominally undoped nanotubes) to 2.2 × 10-4 Ωcm at T = 20 K. Optical properties, studied by reflectance measurements, showed light transmittance up to 90%, within wavelength range 400 nm-1000 nm. Nb doping also improves the field emission properties of TCO nanotubes demonstrating an order of magnitude increase in field-emitter current, compared to undoped samples.

  20. Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Singh, Ram Sevak, E-mail: singh915@gmail.com

    2015-11-15

    Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes (CNTs and BNNTs) is systematically studied using first principle calculations based on density functional theory. Energy band structures and density of states of optimized zigzag (5, 0), armchair (3, 3), and chiral (4, 2) structures of CNT and BNNT are calculated. Oxygen doping in zigzag CNT exhibits a reduction in metallicity with opening of band gap in near-infrared region while metallicity is enhanced in armchair and chiral CNTs. Unlike oxygen-doped CNTs, energy bands are drastically modulated in oxygen-doped zigzag and armchair BNNTs, showing the nanotubes to havemore » metallic behaviour. Furthermore, oxygen impurity in chiral BNNT induces narrowing of band gap, indicating a gradual modification of electronic band structure. This study underscores the understanding of different electronic properties induced in CNTs and BNNTs under oxygen doping, and has potential in fabrication of various nanoelectronic devices.« less