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Sample records for 2d atomic crystals

  1. Construction of 2D atomic crystals on transition metal surfaces: graphene, silicene, and hafnene.

    PubMed

    Pan, Yi; Zhang, Lizhi; Huang, Li; Li, Linfei; Meng, Lei; Gao, Min; Huan, Qing; Lin, Xiao; Wang, Yeliang; Du, Shixuan; Freund, Hans-Joachim; Gao, Hong-Jun

    2014-06-12

    The synthesis and structures of graphene on Ru(0001) and Pt(111), silicene on Ag(111) and Ir(111) and the honeycomb hafnium lattice on Ir(111) are reviewed. Epitaxy on a transition metal (TM) substrate is a pro-mising method to produce a variety of two dimensional (2D) atomic crystals which potentially can be used in next generation electronic devices. This method is particularly valuable in the case of producing 2D materials that do not exist in 3D forms, for instance, silicene. Based on the intensive investigations of epitaxial graphene on TM in recent years, it is known that the quality of graphene is affected by many factors, including the interaction between the 2D material overlayer and the substrate, the lattice mismatch, the nucleation density at the early stage of growth. It is found that these factors also apply to many other epitaxial 2D crystals on TM. The knowledge from the reviewed systems will shine light on the design and synthesis of new 2D crystals with novel properties.

  2. Magneto-elastic coupling in a potential ferromagnetic 2D atomic crystal

    NASA Astrophysics Data System (ADS)

    Tian, Yao; Gray, Mason J.; Ji, Huiwen; Cava, R. J.; Burch, Kenneth S.

    2016-06-01

    Cr2Ge2Te6 has been of interest for decades, as it is one of only a few naturally forming ferromagnetic semiconductors. Recently, this material has been revisited due to its potential as a two-dimensional semiconducting ferromagnet and a substrate to induce anomalous quantum Hall states in topological insulators. However, many relevant properties of Cr2Ge2Te6 still remain poorly understood, especially the spin-phonon coupling crucial to spintronic, multiferrioc, thermal conductivity, magnetic proximity and the establishment of long range order on the nanoscale. We explore the interplay between the lattice and magnetism through high resolution micro-Raman scattering measurements over the temperature range from 10 to 325 K. Strong spin-phonon coupling effects are confirmed from multiple aspects: two low energy modes splits in the ferromagnetic phase, magnetic quasielastic scattering in the paramagnetic phase, the phonon energies of three modes show clear upturn below T C, and the phonon linewidths change dramatically below T C as well. Our results provide the first demonstration of spin-phonon coupling in a potential two-dimensional atomic crystal.

  3. Electromechanical sensing of substrate charge hidden under atomic 2D crystals.

    PubMed

    Kay, Nicholas D; Robinson, Benjamin J; Fal'ko, Vladimir I; Novoselov, Konstantin S; Kolosov, Oleg V

    2014-06-11

    The functionality of graphene and other two-dimensional materials in electronic devices is highly influenced by the film-substrate charge transfer affecting local carrier density. We demonstrate that charges buried under the few layer graphene on/in the insulating substrate can be detected using electromechanical actuation of the conductive atomically thin layers, allowing measurements of areal density of film-substrate transferred charges under few layer graphene and MoS2 suspended films.

  4. Two Keggin-type heteropolytungstates with transition metal as a central atom: Crystal structure and magnetic study with 2D-IR correlation spectroscopy

    SciTech Connect

    Chai, Feng; Chen, YiPing; You, ZhuChai; Xia, ZeMin; Ge, SuZhi; Sun, YanQiong; Huang, BiHua

    2013-06-01

    Two Keggin-type heteropolytungstates, [Co(phen)₃]₃[CoW₁₂O₄₀]·9H₂O 1 (phen=1,10-phenanthroline) and [Fe(phen)₃]₂[FeW₁₂O₄₀]·H₃O·H₂O 2, have been synthesized via the hydrothermal technique and characterized by single crystal X-ray diffraction analyses, IR, XPS, TG analysis, UV–DRS, XRD, thermal-dependent and magnetic-dependent 2D-COS IR (two-dimensional infrared correlation spectroscopy). Crystal structure analysis reveals that the polyanions in compound 1 are linked into 3D supramolecule through hydrogen bonding interactions between lattice water molecules and terminal oxygen atoms of polyanion units, and [Co(phen)₃]²⁺ cations distributed in the polyanion framework with many hydrogen bonding interactions. The XPS spectra indicate that all the Co atoms in 1 are +2 oxidation state, the Fe atoms in 2 existing with +2 and +3 mixed oxidation states. - Graphical abstract: The magnetic-dependent synchronous 2D correlation IR spectra of 1 (a), 2 (b) over 0–50 mT in the range of 600–1000 cm⁻¹, the obvious response indicate two Keggin polyanions skeleton susceptible to applied magnetic field. Highlights: • Two Keggin-type heteropolytungstates with transition metal as a central atom has been obtained. • Compound 1 forms into 3D supramolecular architecture through hydrogen bonding between water molecules and polyanions. • Magnetic-dependent 2D-IR correlation spectroscopy was introduced to discuss the magnetism of polyoxometalate.

  5. 2D photonic-crystal optomechanical nanoresonator.

    PubMed

    Makles, K; Antoni, T; Kuhn, A G; Deléglise, S; Briant, T; Cohadon, P-F; Braive, R; Beaudoin, G; Pinard, L; Michel, C; Dolique, V; Flaminio, R; Cagnoli, G; Robert-Philip, I; Heidmann, A

    2015-01-15

    We present the optical optimization of an optomechanical device based on a suspended InP membrane patterned with a 2D near-wavelength grating (NWG) based on a 2D photonic-crystal geometry. We first identify by numerical simulation a set of geometrical parameters providing a reflectivity higher than 99.8% over a 50-nm span. We then study the limitations induced by the finite value of the optical waist and lateral size of the NWG pattern using different numerical approaches. The NWG grating, pierced in a suspended InP 265-nm thick membrane, is used to form a compact microcavity involving the suspended nanomembrane as an end mirror. The resulting cavity has a waist size smaller than 10 μm and a finesse in the 200 range. It is used to probe the Brownian motion of the mechanical modes of the nanomembrane. PMID:25679837

  6. Alloyed 2D Metal-Semiconductor Atomic Layer Junctions.

    PubMed

    Kim, Ah Ra; Kim, Yonghun; Nam, Jaewook; Chung, Hee-Suk; Kim, Dong Jae; Kwon, Jung-Dae; Park, Sang Won; Park, Jucheol; Choi, Sun Young; Lee, Byoung Hun; Park, Ji Hyeon; Lee, Kyu Hwan; Kim, Dong-Ho; Choi, Sung Mook; Ajayan, Pulickel M; Hahm, Myung Gwan; Cho, Byungjin

    2016-03-01

    Heterostructures of compositionally and electronically variant two-dimensional (2D) atomic layers are viable building blocks for ultrathin optoelectronic devices. We show that the composition of interfacial transition region between semiconducting WSe2 atomic layer channels and metallic NbSe2 contact layers can be engineered through interfacial doping with Nb atoms. WxNb1-xSe2 interfacial regions considerably lower the potential barrier height of the junction, significantly improving the performance of the corresponding WSe2-based field-effect transistor devices. The creation of such alloyed 2D junctions between dissimilar atomic layer domains could be the most important factor in controlling the electronic properties of 2D junctions and the design and fabrication of 2D atomic layer devices.

  7. Alloyed 2D Metal-Semiconductor Atomic Layer Junctions.

    PubMed

    Kim, Ah Ra; Kim, Yonghun; Nam, Jaewook; Chung, Hee-Suk; Kim, Dong Jae; Kwon, Jung-Dae; Park, Sang Won; Park, Jucheol; Choi, Sun Young; Lee, Byoung Hun; Park, Ji Hyeon; Lee, Kyu Hwan; Kim, Dong-Ho; Choi, Sung Mook; Ajayan, Pulickel M; Hahm, Myung Gwan; Cho, Byungjin

    2016-03-01

    Heterostructures of compositionally and electronically variant two-dimensional (2D) atomic layers are viable building blocks for ultrathin optoelectronic devices. We show that the composition of interfacial transition region between semiconducting WSe2 atomic layer channels and metallic NbSe2 contact layers can be engineered through interfacial doping with Nb atoms. WxNb1-xSe2 interfacial regions considerably lower the potential barrier height of the junction, significantly improving the performance of the corresponding WSe2-based field-effect transistor devices. The creation of such alloyed 2D junctions between dissimilar atomic layer domains could be the most important factor in controlling the electronic properties of 2D junctions and the design and fabrication of 2D atomic layer devices. PMID:26839956

  8. Cooperative dynamics in ultrasoft 2D crystals

    NASA Astrophysics Data System (ADS)

    Sprakel, Joris; van der Meer, Berend; Dijkstra, Marjolein; van der Gucht, Jasper

    2015-03-01

    The creation, annihilation, and diffusion of defects in crystal lattices play an important role during crystal melting and deformation. Although it is well understood how defects form and react when crystals are subjected to external stresses, it remains unclear how crystals cope with internal stresses. We report a study in which we create a highly localized internal stress, by means of optical tweezing, in a crystal formed from micrometer-sized colloidal spheres and directly observe how the solid reacts using microscopy. We find that, even though the excitation is highly localized, a collective dance of colloidal particles results; these collective modes take the form of closed rings or open-ended strings, depending on the sequence of events which nucleate the rearrangements. Surprisingly, we find from Brownian Dynamics simulations that these cooperative dynamics are thermally-activated modes inherent to the crystal, and can even occur through a single, sufficiently large thermal fluctuation, resulting in the irreversible displacement of 100s of particles from their lattice sites.

  9. Functionalized 2D atomic sheets with new properties

    NASA Astrophysics Data System (ADS)

    Sun, Qiang; Zhou, Jian; Wang, Qian; Jena, Puru

    2011-03-01

    Due to the unique atomic structure and novel physical and chemical properties, graphene has sparked tremendous theoretical and experimental efforts to explore other 2D atomic sheets like B-N, Al-N, and Zn-O, where the two components offer much more complexities and flexibilities in surface modifications. Using First principles calculations based on density functional theory, we have systematically studied the semi- and fully-decorated 2D sheets with H and F and Cl. We have found that the electronic structures and magnetic properties can be effectively tuned, and the system can be a direct or an indirect semiconductor or even a half-metal, and the system can be made ferromagnetic, antiferromagnetic, or magnetically degenerate depending upon how the surface is functionalized. Discussions are made for the possible device applications.

  10. Combining 2D synchrosqueezed wave packet transform with optimization for crystal image analysis

    NASA Astrophysics Data System (ADS)

    Lu, Jianfeng; Wirth, Benedikt; Yang, Haizhao

    2016-04-01

    We develop a variational optimization method for crystal analysis in atomic resolution images, which uses information from a 2D synchrosqueezed transform (SST) as input. The synchrosqueezed transform is applied to extract initial information from atomic crystal images: crystal defects, rotations and the gradient of elastic deformation. The deformation gradient estimate is then improved outside the identified defect region via a variational approach, to obtain more robust results agreeing better with the physical constraints. The variational model is optimized by a nonlinear projected conjugate gradient method. Both examples of images from computer simulations and imaging experiments are analyzed, with results demonstrating the effectiveness of the proposed method.

  11. Monochromatic Wannier Functions in the Theory of 2D Photonic Crystals and Photonic Crystal Fibers

    SciTech Connect

    Mazhirina, Yu. A.; Melnikov, L. A.

    2011-10-03

    The use of the monochromatic Wannier functions which have the temporal dependence as (exp(-i{omega}t)) in the theory of 2D photonic crystals and photonic crystal fibers is proposed. Corresponding equations and formulae are derived and discussed.

  12. Critical Dynamics in Quenched 2D Atomic Gases

    NASA Astrophysics Data System (ADS)

    Larcher, F.; Dalfovo, F.; Proukakis, N. P.

    2016-05-01

    Non-equilibrium dynamics across phase transitions is a subject of intense investigations in diverse physical systems. One of the key issues concerns the validity of the Kibble-Zurek (KZ) scaling law for spontaneous defect creation. The KZ mechanism has been recently studied in cold atoms experiments. Interesting open questions arise in the case of 2D systems, due to the distinct nature of the Berezinskii-Kosterlitz-Thouless (BKT) transition. Our studies rely on the stochastic Gross-Pitaevskii equation. We perform systematic numerical simulations of the spontaneous emergence and subsequent dynamics of vortices in a uniform 2D Bose gas, which is quenched across the BKT phase transition in a controlled manner, focusing on dynamical scaling and KZ-type effects. By varying the transverse confinement, we also look at the extent to which such features can be seen in current experiments. Financial support from EPSRC and Provincia Autonoma di Trento.

  13. Interferometric Motion Detection in Atomic Layer 2D Nanostructures: Visualizing Signal Transduction Efficiency and Optimization Pathways.

    PubMed

    Wang, Zenghui; Feng, Philip X-L

    2016-01-01

    Atomic layer crystals are emerging building blocks for enabling new two-dimensional (2D) nanomechanical systems, whose motions can be coupled to other attractive physical properties in such 2D systems. Optical interferometry has been very effective in reading out the infinitesimal motions of these 2D structures and spatially resolving different modes. To quantitatively understand the detection efficiency and its dependence on the device parameters and interferometric conditions, here we present a systematic study of the intrinsic motion responsivity in 2D nanomechanical systems using a Fresnel-law-based model. We find that in monolayer to 14-layer structures, MoS2 offers the highest responsivity among graphene, h-BN, and MoS2 devices and for the three commonly used visible laser wavelengths (633, 532, and 405 nm). We also find that the vacuum gap resulting from the widely used 300 nm-oxide substrate in making 2D devices, fortunately, leads to close-to-optimal responsivity for a wide range of 2D flakes. Our results elucidate and graphically visualize the dependence of motion transduction responsivity upon 2D material type and number of layers, vacuum gap, oxide thickness, and detecting wavelength, thus providing design guidelines for constructing 2D nanomechanical systems with optimal optical motion readout. PMID:27464908

  14. Interferometric Motion Detection in Atomic Layer 2D Nanostructures: Visualizing Signal Transduction Efficiency and Optimization Pathways.

    PubMed

    Wang, Zenghui; Feng, Philip X-L

    2016-07-28

    Atomic layer crystals are emerging building blocks for enabling new two-dimensional (2D) nanomechanical systems, whose motions can be coupled to other attractive physical properties in such 2D systems. Optical interferometry has been very effective in reading out the infinitesimal motions of these 2D structures and spatially resolving different modes. To quantitatively understand the detection efficiency and its dependence on the device parameters and interferometric conditions, here we present a systematic study of the intrinsic motion responsivity in 2D nanomechanical systems using a Fresnel-law-based model. We find that in monolayer to 14-layer structures, MoS2 offers the highest responsivity among graphene, h-BN, and MoS2 devices and for the three commonly used visible laser wavelengths (633, 532, and 405 nm). We also find that the vacuum gap resulting from the widely used 300 nm-oxide substrate in making 2D devices, fortunately, leads to close-to-optimal responsivity for a wide range of 2D flakes. Our results elucidate and graphically visualize the dependence of motion transduction responsivity upon 2D material type and number of layers, vacuum gap, oxide thickness, and detecting wavelength, thus providing design guidelines for constructing 2D nanomechanical systems with optimal optical motion readout.

  15. Interferometric Motion Detection in Atomic Layer 2D Nanostructures: Visualizing Signal Transduction Efficiency and Optimization Pathways

    NASA Astrophysics Data System (ADS)

    Wang, Zenghui; Feng, Philip X.-L.

    2016-07-01

    Atomic layer crystals are emerging building blocks for enabling new two-dimensional (2D) nanomechanical systems, whose motions can be coupled to other attractive physical properties in such 2D systems. Optical interferometry has been very effective in reading out the infinitesimal motions of these 2D structures and spatially resolving different modes. To quantitatively understand the detection efficiency and its dependence on the device parameters and interferometric conditions, here we present a systematic study of the intrinsic motion responsivity in 2D nanomechanical systems using a Fresnel-law-based model. We find that in monolayer to 14-layer structures, MoS2 offers the highest responsivity among graphene, h-BN, and MoS2 devices and for the three commonly used visible laser wavelengths (633, 532, and 405 nm). We also find that the vacuum gap resulting from the widely used 300 nm-oxide substrate in making 2D devices, fortunately, leads to close-to-optimal responsivity for a wide range of 2D flakes. Our results elucidate and graphically visualize the dependence of motion transduction responsivity upon 2D material type and number of layers, vacuum gap, oxide thickness, and detecting wavelength, thus providing design guidelines for constructing 2D nanomechanical systems with optimal optical motion readout.

  16. Interferometric Motion Detection in Atomic Layer 2D Nanostructures: Visualizing Signal Transduction Efficiency and Optimization Pathways

    PubMed Central

    Wang, Zenghui; Feng, Philip X.-L.

    2016-01-01

    Atomic layer crystals are emerging building blocks for enabling new two-dimensional (2D) nanomechanical systems, whose motions can be coupled to other attractive physical properties in such 2D systems. Optical interferometry has been very effective in reading out the infinitesimal motions of these 2D structures and spatially resolving different modes. To quantitatively understand the detection efficiency and its dependence on the device parameters and interferometric conditions, here we present a systematic study of the intrinsic motion responsivity in 2D nanomechanical systems using a Fresnel-law-based model. We find that in monolayer to 14-layer structures, MoS2 offers the highest responsivity among graphene, h-BN, and MoS2 devices and for the three commonly used visible laser wavelengths (633, 532, and 405 nm). We also find that the vacuum gap resulting from the widely used 300 nm-oxide substrate in making 2D devices, fortunately, leads to close-to-optimal responsivity for a wide range of 2D flakes. Our results elucidate and graphically visualize the dependence of motion transduction responsivity upon 2D material type and number of layers, vacuum gap, oxide thickness, and detecting wavelength, thus providing design guidelines for constructing 2D nanomechanical systems with optimal optical motion readout. PMID:27464908

  17. Photonic crystal based 2D integrating cell for sensing applications

    NASA Astrophysics Data System (ADS)

    Fohrmann, Lena Simone; Petrov, Alexander Y.; Sommer, Gerrit; Krauss, Thomas; Eich, Manfred

    2016-04-01

    We present a concept of a silicon slab based 2D integrating cell where photonic crystal (PhC) reflectors are used in order to confine light in a two-dimensional area to acquire a long propagation length. The evanescent field of the guided wave can be used for sensing applications. We use FDTD simulations to investigate the dependence of the reflectivity of photonic crystal mirrors with a hexagonal lattice. The reflectivity in ΓM direction demonstrates reduced vertical losses compared to the ΓK direction and can be further improved by adiabatically tapering the hole radii of the photonic crystal. A small hexagonal 2D integrating cell was studied with PhC boundaries oriented in ΓM and ΓK direction. It is shown that average reflectivities of 99% can be obtained in a rectangular 2D cell with optimized reflector design, limited only by residual vertical scattering losses at the PhC boundary. This reflectivity is already comparable to the best metallic reflectors.

  18. Ultrafast state detection and 2D ion crystals in a Paul trap

    NASA Astrophysics Data System (ADS)

    Ip, Michael; Ransford, Anthony; Campbell, Wesley

    2016-05-01

    Projective readout of quantum information stored in atomic qubits typically uses state-dependent CW laser-induced fluorescence. This method requires an often sophisticated imaging system to spatially filter out the background CW laser light. We present an alternative approach that instead uses simple pulse sequences from a mode-locked laser to affect the same state-dependent excitations in less than 1 ns. The resulting atomic fluorescence occurs in the dark, allowing the placement of non-imaging detectors right next to the atom to improve the qubit state detection efficiency and speed. We also study 2D Coulomb crystals of atomic ions in an oblate Paul trap. We find that crystals with hundreds of ions can be held in the trap, potentially offering an alternative to the use of Penning traps for the quantum simulation of 2D lattice spin models. We discuss the classical physics of these crystals and the metastable states that are supported in 2D. This work is supported by the US Army Research Office.

  19. Two-Dimensional Atomic Crystals: Paving New Ways for Nanoelectronics

    NASA Astrophysics Data System (ADS)

    Fan, Jincheng; Li, Tengfei; Djerdj, Igor

    2015-11-01

    Two-dimensional (2D) atomic crystals are attractive for use in next-generation nanoelectronics, due to their unique performances, which may lead to the resolution of the technological and fundamental challenges in semiconductor industry. Based on the introduction of 2D atomic crystal-based transistors and ambipolar behavior, the review presents a brief summary of 2D atomic crystal integration circuits, including memory, logic gate, amplifier, inverter, oscillator, mixer, switch and modulator. The devices show promising performances for the application in future nanoelectronics. In particular, the 2D atomic crystals, such as graphene, demonstrate good compatibility with the existing semiconductor process. The quaternary digital modulations have been achieved with flexible and transparent all-graphene circuits. Moreover, the heterojunction based on 2D atomic crystals may enable new devices beyond conventional field-effect transistors. The results make us be optimistic that practical 2D atomic crystal technologies with complex functionality will be achieved in the near future. Therefore, 2D atomic crystals are paving new ways for nanoelectronics.

  20. Defect Dynamics in Active 2D Nematic Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Decamp, Stephen; Redner, Gabriel; Hagan, Michael; Dogic, Zvonimir

    2014-03-01

    Active materials are assemblies of animate, energy-consuming objects that exhibit continuous dynamics. As such, they have properties that are dramatically different from those found in conventional materials made of inanimate objects. We present a 2D active nematic liquid crystal composed of bundled microtubules and kinesin motor proteins that exists in a dynamic steady-state far from equilibrium. The active nematic exhibits spontaneous binding and unbinding of charge +1/2 and -1/2 disclination defects as well as streaming of +1/2 defects. By tuning ATP concentration, we precisely control the amount of activity, a key parameter of the system. We characterize the dynamics of streaming defects on a large, flat, 2D interface using quantitative polarization light microscopy. We report fundamental characteristics of the active nematics such as defect velocities, defect creation and annihilation rates, and emergent length scales in the system.

  1. Nonlinear propagating localized modes in a 2D hexagonal crystal lattice

    NASA Astrophysics Data System (ADS)

    Bajars, Janis; Eilbeck, J. Chris; Leimkuhler, Benedict

    2015-05-01

    In this paper we consider a 2D hexagonal crystal lattice model first proposed by Marín, Eilbeck and Russell in 1998. We perform a detailed numerical study of nonlinear propagating localized modes, that is, propagating discrete breathers and kinks. The original model is extended to allow for arbitrary atomic interactions, and to allow atoms to travel out of the unit cell. A new on-site potential is considered with a periodic smooth function with hexagonal symmetry. We are able to confirm the existence of long-lived propagating discrete breathers. Our simulations show that, as they evolve, breathers appear to localize in frequency space, i.e. the energy moves from sidebands to a main frequency band. Our numerical findings shed light on the open question of whether exact moving breather solutions exist in 2D hexagonal layers in physical crystal lattices.

  2. Preparation of 2D crystals of membrane proteins for high-resolution electron crystallography data collection.

    PubMed

    Abeyrathne, Priyanka D; Chami, Mohamed; Pantelic, Radosav S; Goldie, Kenneth N; Stahlberg, Henning

    2010-01-01

    Electron crystallography is a powerful technique for the structure determination of membrane proteins as well as soluble proteins. Sample preparation for 2D membrane protein crystals is a crucial step, as proteins have to be prepared for electron microscopy at close to native conditions. In this review, we discuss the factors of sample preparation that are key to elucidating the atomic structure of membrane proteins using electron crystallography.

  3. Defect formation and coarsening in hexagonal 2D curved crystals.

    PubMed

    García, Nicolás A; Pezzutti, Aldo D; Register, Richard A; Vega, Daniel A; Gómez, Leopoldo R

    2015-02-01

    In this work we study the processes of defect formation and coarsening of two-dimensional (2D) curved crystal structures. These processes are found to strongly deviate from their counterparts in flat systems. In curved backgrounds the process of defect formation is deeply affected by the curvature, and at the onset of a phase transition the early density of defects becomes highly inhomogeneous. We observe that even a single growing crystal can produce varying densities of defects depending on its initial position and local orientation with regard to the substrate. This process is completely different from flat space, where grain boundaries are formed due to the impingement of different propagating crystals. Quenching the liquid into the crystal phase leads to the formation of a curved polycrystalline structure, characterized by complex arrays of defects. During annealing, mechanisms of geodesic curvature-driven grain boundary motion and defect annihilation lead to increasing crystalline order. Linear arrays of defects diffuse to regions of high curvature, where they are absorbed by disclinations. At the early stage of coarsening the density of dislocations is insensitive to the geometry while the population of isolated disclinations is deeply affected by curvature. The regions with high curvature act as traps for the diffusion of different structures of defects, including disclinations and domain walls.

  4. Progress in 2D photonic crystal Fano resonance photonics

    NASA Astrophysics Data System (ADS)

    Zhou, Weidong; Zhao, Deyin; Shuai, Yi-Chen; Yang, Hongjun; Chuwongin, Santhad; Chadha, Arvinder; Seo, Jung-Hun; Wang, Ken X.; Liu, Victor; Ma, Zhenqiang; Fan, Shanhui

    2014-01-01

    In contrast to a conventional symmetric Lorentzian resonance, Fano resonance is predominantly used to describe asymmetric-shaped resonances, which arise from the constructive and destructive interference of discrete resonance states with broadband continuum states. This phenomenon and the underlying mechanisms, being common and ubiquitous in many realms of physical sciences, can be found in a wide variety of nanophotonic structures and quantum systems, such as quantum dots, photonic crystals, plasmonics, and metamaterials. The asymmetric and steep dispersion of the Fano resonance profile promises applications for a wide range of photonic devices, such as optical filters, switches, sensors, broadband reflectors, lasers, detectors, slow-light and non-linear devices, etc. With advances in nanotechnology, impressive progress has been made in the emerging field of nanophotonic structures. One of the most attractive nanophotonic structures for integrated photonics is the two-dimensional photonic crystal slab (2D PCS), which can be integrated into a wide range of photonic devices. The objective of this manuscript is to provide an in depth review of the progress made in the general area of Fano resonance photonics, focusing on the photonic devices based on 2D PCS structures. General discussions are provided on the origins and characteristics of Fano resonances in 2D PCSs. A nanomembrane transfer printing fabrication technique is also reviewed, which is critical for the heterogeneous integrated Fano resonance photonics. The majority of the remaining sections review progress made on various photonic devices and structures, such as high quality factor filters, membrane reflectors, membrane lasers, detectors and sensors, as well as structures and phenomena related to Fano resonance slow light effect, nonlinearity, and optical forces in coupled PCSs. It is expected that further advances in the field will lead to more significant advances towards 3D integrated photonics, flat

  5. Spotting 2D atomic layers on aluminum nitride thin films.

    PubMed

    Chandrasekar, Hareesh; Bharadwaj B, Krishna; Vaidyuala, Kranthi Kumar; Suran, Swathi; Bhat, Navakanta; Varma, Manoj; Srinivasan Raghavan

    2015-10-23

    Substrates for 2D materials are important for tailoring their fundamental properties and realizing device applications. Aluminum nitride (AIN) films on silicon are promising large-area substrates for such devices in view of their high surface phonon energies and reasonably large dielectric constants. In this paper epitaxial layers of AlN on 2″ Si wafers have been investigated as a necessary first step to realize devices from exfoliated or transferred atomic layers. Significant thickness dependent contrast enhancements are both predicted and observed for monolayers of graphene and MoS2 on AlN films as compared to the conventional SiO2 films on silicon, with calculated contrast values approaching 100% for graphene on AlN as compared to 8% for SiO2 at normal incidences. Quantitative estimates of experimentally measured contrast using reflectance spectroscopy show very good agreement with calculated values. Transistors of monolayer graphene on AlN films are demonstrated, indicating the feasibility of complete device fabrication on the identified layers.

  6. Suspended 2-D photonic crystal aluminum nitride membrane reflector.

    PubMed

    Ho, Chong Pei; Pitchappa, Prakash; Soon, Bo Woon; Lee, Chengkuo

    2015-04-20

    We experimentally demonstrated a free-standing two-dimensional (2-D) photonic crystal (PhC) aluminum nitride (AlN) membrane to function as a free space (or out-of-plane) reflector working in the mid infrared region. By etching circular holes of radius 620nm in a 330nm thick AlN slab, greater than 90% reflection was measured from 3.08μm to 3.78μm, with the peak reflection of 96% at 3.16μm. Due to the relatively low refractive index of AlN, we also investigated the importance of employing methods such as sacrificial layer release to enhance the performance of the PhC. In addition, characterization of the AlN based PhC was also done up to 450°C to examine the impact of thermo-optic effect on the performance. Despite the high temperature operation, the redshift in the peak reflection wavelengths of the device was estimated to be only 14.1nm. This equates to a relatively low thermo-optic coefficient 2.22 × 10(-5) K(-1) for AlN. Such insensitivity to thermo-optic effect makes AlN based 2-D PhC a promising technology to be used as photonic components for high temperature applications such as Fabry-Perot interferometer used for gas sensing in down-hole oil drilling and ruggedized electronics. PMID:25969099

  7. Asymmetric 2D spatial beam filtering by photonic crystals

    NASA Astrophysics Data System (ADS)

    Gailevicius, D.; Purlys, V.; Maigyte, L.; Gaizauskas, E.; Peckus, M.; Gadonas, R.; Staliunas, K.

    2016-04-01

    Spatial filtering techniques are important for improving the spatial quality of light beams. Photonic crystals (PhCs) with a selective spatial (angular) transmittance can also provide spatial filtering with the added benefit transversal symmetries, submillimeter dimensions and monolithic integration in other devices, such as micro-lasers or semiconductor lasers. Workable bandgap PhC configurations require a modulated refractive index with period lengths that are approximately less than the wavelength of radiation. This imposes technical limitations, whereby the available direct laser write (DLW) fabrication techniques are limited in resolution and refractive index depth. If, however, a deflection mechanism is chosen instead, a functional filter PhC can be produced that is operational in the visible wavelength regime. For deflection based PhCs glass is an attractive choice as it is highly stable medium. 2D and 3D PhC filter variations have already been produced on soda-lime glass. However, little is known about how to control the scattering of PhCs when approaching the smallest period values. Here we look into the internal structure of the initially symmetric geometry 2D PhCs and associating it with the resulting transmittance spectra. By varying the DLW fabrication beam parameters and scanning algorithms, we show that such PhCs contain layers that are comprised of semi-tilted structure voxels. We show the appearance of asymmetry can be compensated in order to circumvent some negative effects at the cost of potentially maximum scattering efficiency.

  8. Suspended 2-D photonic crystal aluminum nitride membrane reflector.

    PubMed

    Ho, Chong Pei; Pitchappa, Prakash; Soon, Bo Woon; Lee, Chengkuo

    2015-04-20

    We experimentally demonstrated a free-standing two-dimensional (2-D) photonic crystal (PhC) aluminum nitride (AlN) membrane to function as a free space (or out-of-plane) reflector working in the mid infrared region. By etching circular holes of radius 620nm in a 330nm thick AlN slab, greater than 90% reflection was measured from 3.08μm to 3.78μm, with the peak reflection of 96% at 3.16μm. Due to the relatively low refractive index of AlN, we also investigated the importance of employing methods such as sacrificial layer release to enhance the performance of the PhC. In addition, characterization of the AlN based PhC was also done up to 450°C to examine the impact of thermo-optic effect on the performance. Despite the high temperature operation, the redshift in the peak reflection wavelengths of the device was estimated to be only 14.1nm. This equates to a relatively low thermo-optic coefficient 2.22 × 10(-5) K(-1) for AlN. Such insensitivity to thermo-optic effect makes AlN based 2-D PhC a promising technology to be used as photonic components for high temperature applications such as Fabry-Perot interferometer used for gas sensing in down-hole oil drilling and ruggedized electronics.

  9. Machine Learning Energies of 2 Million Elpasolite (A B C2D6) Crystals

    NASA Astrophysics Data System (ADS)

    Faber, Felix A.; Lindmaa, Alexander; von Lilienfeld, O. Anatole; Armiento, Rickard

    2016-09-01

    Elpasolite is the predominant quaternary crystal structure (AlNaK2F6 prototype) reported in the Inorganic Crystal Structure Database. We develop a machine learning model to calculate density functional theory quality formation energies of all ˜2 ×106 pristine A B C2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth). Our model's accuracy can be improved systematically, reaching a mean absolute error of 0.1 eV /atom for a training set consisting of 10 ×103 crystals. Important bonding trends are revealed: fluoride is best suited to fit the coordination of the D site, which lowers the formation energy whereas the opposite is found for carbon. The bonding contribution of the elements A and B is very small on average. Low formation energies result from A and B being late elements from group II, C being a late (group I) element, and D being fluoride. Out of 2 ×106 crystals, 90 unique structures are predicted to be on the convex hull—among which is NFAl2Ca6, with a peculiar stoichiometry and a negative atomic oxidation state for Al.

  10. Nonlinear optical response of a two-dimensional atomic crystal.

    PubMed

    Merano, Michele

    2016-01-01

    The theory of Bloembergen and Pershan for the light waves at the boundary of nonlinear media is extended to a nonlinear two-dimensional (2D) atomic crystal, i.e., a single planar atomic lattice, placed between linear bulk media. The crystal is treated as a zero-thickness interface, a real 2D system. Harmonic waves emanate from it. Generalization of the laws of reflection and refraction give the direction and the intensity of the harmonic waves. As a particular case that contains all the essential physical features, second-order harmonic generation is considered. The theory, due to its simplicity that stems from the special character of a single planar atomic lattice, is able to elucidate and explain the rich experimental details of harmonic generation from a 2D atomic crystal.

  11. 2D Mica Crystal as Electret in Organic Field-Effect Transistors for Multistate Memory.

    PubMed

    Zhang, Xiaotao; He, Yudong; Li, Rongjin; Dong, Huanli; Hu, Wenping

    2016-05-01

    Organic nonvolatile multistate storage devices based on organic field-effect transistors using mica as the 2D single-crystal electrets are developed. A4-paper-sized 2D mica crystals with flat surface are prepared successfully. Devices with mica electrets exhibit a typical memory effect and show ideal output curves on both the on and the off states.

  12. Development of a 2D Photonic Crystal Biosensing Platform

    NASA Astrophysics Data System (ADS)

    Baker, James; Sriram, Rashmi; Miller, Benjamin

    2014-03-01

    The importance of early disease diagnosis both for initiating successful clinical treatment and preventing disease transmission continues to propel the development of rapid, ultrasensitive, label-free biosensors. Sensors that implement two-dimensional photonic bandgap crystal structures, in particular, have demonstrated the potential to achieve single-pathogen detection. To reach such high sensitivity, the architecture of the photonic crystal must be designed in a way that pathogen infiltration events are evident in the optical transmission spectrum of the crystal. Computational modeling results are useful both when designing an appropriate photonic crystal geometry and when interpreting experimental observations. Results of ongoing work are presented.

  13. Sparse and incomplete factorial matrices to screen membrane protein 2D crystallization.

    PubMed

    Lasala, R; Coudray, N; Abdine, A; Zhang, Z; Lopez-Redondo, M; Kirshenbaum, R; Alexopoulos, J; Zolnai, Z; Stokes, D L; Ubarretxena-Belandia, I

    2015-02-01

    Electron crystallography is well suited for studying the structure of membrane proteins in their native lipid bilayer environment. This technique relies on electron cryomicroscopy of two-dimensional (2D) crystals, grown generally by reconstitution of purified membrane proteins into proteoliposomes under conditions favoring the formation of well-ordered lattices. Growing these crystals presents one of the major hurdles in the application of this technique. To identify conditions favoring crystallization a wide range of factors that can lead to a vast matrix of possible reagent combinations must be screened. However, in 2D crystallization these factors have traditionally been surveyed in a relatively limited fashion. To address this problem we carried out a detailed analysis of published 2D crystallization conditions for 12 β-barrel and 138 α-helical membrane proteins. From this analysis we identified the most successful conditions and applied them in the design of new sparse and incomplete factorial matrices to screen membrane protein 2D crystallization. Using these matrices we have run 19 crystallization screens for 16 different membrane proteins totaling over 1300 individual crystallization conditions. Six membrane proteins have yielded diffracting 2D crystals suitable for structure determination, indicating that these new matrices show promise to accelerate the success rate of membrane protein 2D crystallization.

  14. Sparse and incomplete factorial matrices to screen membrane protein 2D crystallization

    PubMed Central

    Lasala, R.; Coudray, N.; Abdine, A.; Zhang, Z.; Lopez-Redondo, M.; Kirshenbaum, R.; Alexopoulos, J.; Zolnai, Z.; Stokes, D.L.; Ubarretxena-Belandia, I.

    2014-01-01

    Electron crystallography is well suited for studying the structure of membrane proteins in their native lipid bilayer environment. This technique relies on electron cryomicroscopy of two-dimensional (2D) crystals, grown generally by reconstitution of purified membrane proteins into proteoliposomes under conditions favoring the formation of well-ordered lattices. Growing these crystals presents one of the major hurdles in the application of this technique. To identify conditions favoring crystallization a wide range of factors that can lead to a vast matrix of possible reagent combinations must be screened. However, in 2D crystallization these factors have traditionally been surveyed in a relatively limited fashion. To address this problem we carried out a detailed analysis of published 2D crystallization conditions for 12 β-barrel and 138 α-helical membrane proteins. From this analysis we identified the most successful conditions and applied them in the design of new sparse and incomplete factorial matrices to screen membrane protein 2D crystallization. Using these matrices we have run 19 crystallization screens for 16 different membrane proteins totaling over 1,300 individual crystallization conditions. Six membrane proteins have yielded diffracting 2D crystals suitable for structure determination, indicating that these new matrices show promise to accelerate the success rate of membrane protein 2D crystallization. PMID:25478971

  15. Sparse and incomplete factorial matrices to screen membrane protein 2D crystallization.

    PubMed

    Lasala, R; Coudray, N; Abdine, A; Zhang, Z; Lopez-Redondo, M; Kirshenbaum, R; Alexopoulos, J; Zolnai, Z; Stokes, D L; Ubarretxena-Belandia, I

    2015-02-01

    Electron crystallography is well suited for studying the structure of membrane proteins in their native lipid bilayer environment. This technique relies on electron cryomicroscopy of two-dimensional (2D) crystals, grown generally by reconstitution of purified membrane proteins into proteoliposomes under conditions favoring the formation of well-ordered lattices. Growing these crystals presents one of the major hurdles in the application of this technique. To identify conditions favoring crystallization a wide range of factors that can lead to a vast matrix of possible reagent combinations must be screened. However, in 2D crystallization these factors have traditionally been surveyed in a relatively limited fashion. To address this problem we carried out a detailed analysis of published 2D crystallization conditions for 12 β-barrel and 138 α-helical membrane proteins. From this analysis we identified the most successful conditions and applied them in the design of new sparse and incomplete factorial matrices to screen membrane protein 2D crystallization. Using these matrices we have run 19 crystallization screens for 16 different membrane proteins totaling over 1300 individual crystallization conditions. Six membrane proteins have yielded diffracting 2D crystals suitable for structure determination, indicating that these new matrices show promise to accelerate the success rate of membrane protein 2D crystallization. PMID:25478971

  16. Exciton dynamics in suspended monolayer and few-layer MoS₂ 2D crystals.

    PubMed

    Shi, Hongyan; Yan, Rusen; Bertolazzi, Simone; Brivio, Jacopo; Gao, Bo; Kis, Andras; Jena, Debdeep; Xing, Huili Grace; Huang, Libai

    2013-02-26

    Femtosecond transient absorption spectroscopy and microscopy were employed to study exciton dynamics in suspended and Si₃N₄ substrate-supported monolayer and few-layer MoS₂ 2D crystals. Exciton dynamics for the monolayer and few-layer structures were found to be remarkably different from those of thick crystals when probed at energies near that of the lowest energy direct exciton (A exciton). The intraband relaxation rate was enhanced by more than 40 fold in the monolayer in comparison to that observed in the thick crystals, which we attributed to defect assisted scattering. Faster electron-hole recombination was found in monolayer and few-layer structures due to quantum confinement effects that lead to an indirect-direct band gap crossover. Nonradiative rather than radiative relaxation pathways dominate the dynamics in the monolayer and few-layer MoS₂. Fast trapping of excitons by surface trap states was observed in monolayer and few-layer structures, pointing to the importance of controlling surface properties in atomically thin crystals such as MoS₂ along with controlling their dimensions.

  17. Enhanced Absorption in 2D Materials Via Fano- Resonant Photonic Crystals

    DOE PAGES

    Wang, Wenyi; Klotz, Andrey; Yang, Yuanmu; Li, Wei; Kravchenko, Ivan I.; Briggs, Dayrl P.; Bolotin, Kirill; Valentine, Jason

    2015-05-01

    The use of two-dimensional (2D) materials in optoelectronics has attracted much attention due to their fascinating optical and electrical properties. For instance, graphenebased devices have been employed for applications such as ultrafast and broadband photodetectors and modulators while transition metal dichalcogenide (TMDC) based photodetectors can be used for ultrasensitive photodetection. However, the low optical absorption of 2D materials arising from their atomic thickness limits the maximum attainable external quantum efficiency. For example, in the visible and NIR regimes monolayer MoS2 and graphene absorb only ~10% and 2.3% of incoming light, respectively. Here, we experimentally demonstrate the use of Fano-resonant photonicmore » crystals to significantly boost absorption in atomically thin materials. Using graphene as a test bed, we demonstrate that absorption in the monolayer thick material can be enhanced to 77% within the telecommunications band, the highest value reported to date. We also show that the absorption in the Fano-resonant structure is non-local, with light propagating up to 16 μm within the structure. This property is particularly beneficial in harvesting light from large areas in field-effect-transistor based graphene photodetectors in which separation of photo-generated carriers only occurs ~0.2 μm adjacent to the graphene/electrode interface.« less

  18. Enhanced Absorption in 2D Materials Via Fano- Resonant Photonic Crystals

    SciTech Connect

    Wang, Wenyi; Klotz, Andrey; Yang, Yuanmu; Li, Wei; Kravchenko, Ivan I.; Briggs, Dayrl P.; Bolotin, Kirill; Valentine, Jason

    2015-05-01

    The use of two-dimensional (2D) materials in optoelectronics has attracted much attention due to their fascinating optical and electrical properties. For instance, graphenebased devices have been employed for applications such as ultrafast and broadband photodetectors and modulators while transition metal dichalcogenide (TMDC) based photodetectors can be used for ultrasensitive photodetection. However, the low optical absorption of 2D materials arising from their atomic thickness limits the maximum attainable external quantum efficiency. For example, in the visible and NIR regimes monolayer MoS2 and graphene absorb only ~10% and 2.3% of incoming light, respectively. Here, we experimentally demonstrate the use of Fano-resonant photonic crystals to significantly boost absorption in atomically thin materials. Using graphene as a test bed, we demonstrate that absorption in the monolayer thick material can be enhanced to 77% within the telecommunications band, the highest value reported to date. We also show that the absorption in the Fano-resonant structure is non-local, with light propagating up to 16 μm within the structure. This property is particularly beneficial in harvesting light from large areas in field-effect-transistor based graphene photodetectors in which separation of photo-generated carriers only occurs ~0.2 μm adjacent to the graphene/electrode interface.

  19. On the nature of 2D crystal unbending.

    PubMed

    Gil, Debora; Carazo, Jose Maria; Marabini, Roberto

    2006-12-01

    Crystal unbending, the process that aims to recover a perfect crystal from experimental data, is one of the more important steps in electron crystallography image processing. The unbending process involves three steps: estimation of the unit cell displacements from their ideal positions, extension of the deformation field to the whole image and transformation of the image in order to recover an ideal crystal. In this work, we present a systematic analysis of the second step oriented to address two issues. First, whether the unit cells remain undistorted and only the distance between them should be changed (rigid case) or should be modified with the same deformation suffered by the whole crystal (elastic case). Second, the performance of different extension algorithms (interpolation versus approximation) is explored. Our experiments show that there is no difference between elastic and rigid cases or among the extension algorithms. This implies that the deformation fields are constant over large areas. Furthermore, our results indicate that the main source of error is the transformation of the crystal image.

  20. Ultrahigh-Q modes in anisotropic 2D photonic crystal

    NASA Astrophysics Data System (ADS)

    Bouleghlimat, Oussama; Hocini, Abdesselam

    2014-10-01

    In this work, we design a two-dimensional photonic crystal cavity made with a substrate of an anisotropic material. We consider triangular lattice photonic crystal made from air holes in tellurium. The cavity itself is then created by three missing holes in the centre. Using the three-dimensional finite-difference time-domain simulation and optimization of the geometrical parameters and the symmetric displacement of the edge air holes on the quality factor, the cavity’s structural parameters yield an ultrahigh-Q mode cavity with quality factor Q = 2.95 × 1011 for a filling factor r/a = 0.45 and lateral displacement of 10 nm. This shows great enhancement compared with previous studies in which silicon material has been used. The designed structure can be helpful in a number of applications associated with photonic crystal cavities, including quantum information processing, filters, and nanoscale sensors.

  1. 2D modeling of the regeneration surface growth on crystals

    NASA Astrophysics Data System (ADS)

    Thomas, V. G.; Gavryushkin, P. N.; Fursenko, D. A.

    2012-11-01

    A physical model is proposed to describe the growth of regeneration surfaces (flat crystal surfaces that are not parallel to any possible faces). According to this model, the change in the growth rate of a regeneration surface during its evolution and the decrease in the number of subindividuals forming the growth front can be explained by the implementation of two types of geometric selection: within each subindividual (the absorption of rapidly growing faces by slowly growing ones) and between subindividuals (when subindividuals absorb each other). A numerical modeling of the growth of the regeneration surface (30.30.19) of potassium alum crystals showed quantitative agreement between the model proposed and the experimental data.

  2. Large-area high-quality 2D ultrathin Mo2C superconducting crystals

    NASA Astrophysics Data System (ADS)

    Xu, Chuan; Wang, Libin; Liu, Zhibo; Chen, Long; Guo, Jingkun; Kang, Ning; Ma, Xiu-Liang; Cheng, Hui-Ming; Ren, Wencai

    2015-11-01

    Transition metal carbides (TMCs) are a large family of materials with many intriguing properties and applications, and high-quality 2D TMCs are essential for investigating new physics and properties in the 2D limit. However, the 2D TMCs obtained so far are chemically functionalized, defective nanosheets having maximum lateral dimensions of ~10 μm. Here we report the fabrication of large-area high-quality 2D ultrathin α-Mo2C crystals by chemical vapour deposition (CVD). The crystals are a few nanometres thick, over 100 μm in size, and very stable under ambient conditions. They show 2D characteristics of superconducting transitions that are consistent with Berezinskii-Kosterlitz-Thouless behaviour and show strong anisotropy with magnetic field orientation; moreover, the superconductivity is also strongly dependent on the crystal thickness. Our versatile CVD process allows the fabrication of other high-quality 2D TMC crystals, such as ultrathin WC and TaC crystals, which further expand the large family of 2D materials.

  3. The yield of N/2D/ atoms in the dissociative recombination of NO/+/

    NASA Technical Reports Server (NTRS)

    Kley, D.; Lawrence, G. M.; Stone, E. J.

    1977-01-01

    The quantum yield or branching ratio of N(2D) atoms formed in the reaction e + NO(+) yields N + O was measured to be 76% plus or minus 6%. Photoionization of buffered nitric oxide by a flash lamp was studied using time-resolved atomic absorption. Atoms were produced both by direct photodissociation and by dissociative recombination, and these two effects were separated by means of SF6 as an electron scavenger.

  4. Nano-scale electronic and optoelectronic devices based on 2D crystals

    NASA Astrophysics Data System (ADS)

    Zhu, Wenjuan

    In the last few years, the research community has been rapidly growing interests in two-dimensional (2D) crystals and their applications. The properties of these 2D crystals are diverse -- ranging from semi-metal such as graphene, semiconductors such as MoS2, to insulator such as boron nitride. These 2D crystals have many unique properties as compared to their bulk counterparts due to their reduced dimensionality and symmetry. A key difference is the band structures, which lead to distinct electronic and photonic properties. The 2D nature of the material also plays an important role in defining their exceptional properties of mechanical strength, surface sensitivity, thermal conductivity, tunable band-gap and their interaction with light. These unique properties of 2D crystals open up a broad territory of applications in computing, communication, energy, and medicine. In this talk, I will present our work on understanding the electrical properties of graphene and MoS2, in particular current transport and band-gap engineering in graphene, interface between gate dielectrics and graphene, and gap states in MoS2. I will also present our work on the nano-scale electronic devices (RF and logic devices) and photonic devices (plasmonic devices and photo-detectors) based on these 2D crystals.

  5. Simulation of the flow and mass transfer for KDP crystals undergoing 2D translation during growth

    NASA Astrophysics Data System (ADS)

    Zhou, Chuan; Li, Mingwei; Hu, Zhitao; Yin, Huawei; Wang, Bangguo; Cui, Qidong

    2016-09-01

    In this study, a novel motion mode for crystals during growth, i.e., 2D translation, is proposed. Numerical simulations of flow and mass transfer are conducted for the growth of large-scale potassium dihydrogen phosphate (KDP) crystals subjected to the new motion mode. Surface supersaturation and shear stress are obtained as functions of the translational velocity, distance, size, orientation of crystals. The dependence of these two parameters on the flow fields around the crystals is also discussed. The thicknesses of the solute boundary layer varied with translational velocity are described. The characteristics of solution flow and surface supersaturation distribution are summarized, where it suggests that the morphological stability of a crystal surface can be enhanced if the proposed 2D translation is applied to crystal growth.

  6. Single particle 3D reconstruction for 2D crystal images of membrane proteins.

    PubMed

    Scherer, Sebastian; Arheit, Marcel; Kowal, Julia; Zeng, Xiangyan; Stahlberg, Henning

    2014-03-01

    In cases where ultra-flat cryo-preparations of well-ordered two-dimensional (2D) crystals are available, electron crystallography is a powerful method for the determination of the high-resolution structures of membrane and soluble proteins. However, crystal unbending and Fourier-filtering methods in electron crystallography three-dimensional (3D) image processing are generally limited in their performance for 2D crystals that are badly ordered or non-flat. Here we present a single particle image processing approach, which is implemented as an extension of the 2D crystallographic pipeline realized in the 2dx software package, for the determination of high-resolution 3D structures of membrane proteins. The algorithm presented, addresses the low single-to-noise ratio (SNR) of 2D crystal images by exploiting neighborhood correlation between adjacent proteins in the 2D crystal. Compared with conventional single particle processing for randomly oriented particles, the computational costs are greatly reduced due to the crystal-induced limited search space, which allows a much finer search space compared to classical single particle processing. To reduce the considerable computational costs, our software features a hybrid parallelization scheme for multi-CPU clusters and computer with high-end graphic processing units (GPUs). We successfully apply the new refinement method to the structure of the potassium channel MloK1. The calculated 3D reconstruction shows more structural details and contains less noise than the map obtained by conventional Fourier-filtering based processing of the same 2D crystal images.

  7. The inspection of anisotropic single-crystal components using a 2-D ultrasonic array.

    PubMed

    Lane, Christopher J L; Dunhill, A K; Drinkwater, Bruce W; Wilcox, Paul D

    2010-12-01

    Single-crystal metal alloys are used extensively in the manufacture of jet engine components for their excellent mechanical properties at elevated temperatures. The inspection of these components using 2-D ultrasonic arrays potentially allows the detection of subsurface defects in threedimensions from one inspection location. Such methods are not currently suitable for the inspection of single-crystal components because the high elastic anisotropy of single-crystal materials causes directional variation in ultrasonic waves. In this paper, a model of wave propagation in anisotropic material is used to correct an ultrasonic imaging algorithm and is applied to a single-crystal test specimen. For this correctedalgorithm, the orientation of the crystal in a specimen must be known before the inspection. Using the same ultrasonic array to measure the orientation and perform the defect inspection offers the most practical solution. Therefore, potential crystallographic orientation methods using 2-D ultrasonic arrays are also developed and evaluated. PMID:21156370

  8. Mirror effects and optical meta-surfaces in 2d atomic arrays

    NASA Astrophysics Data System (ADS)

    Shahmoon, Ephraim; Wild, Dominik; Lukin, Mikhail; Yelin, Susanne

    2016-05-01

    Strong optical response of natural and artificial (meta-) materials typically relies on the fact that the lattice constant that separates their constituent particles (atoms or electromagnetic resonators, respectively) is much smaller than the optical wavelength. Here we consider a single layer of a 2d atom array with a lattice constant on the order of an optical wavelength, which can be thought of as a highly dilute 2d metamaterial (meta-surface). Our theoretical analysis shows how strong scattering of resonant incoming light off the array can be controlled by choosing its lattice constant, e.g. allowing the array to operate as a perfect mirror or a retro-reflector for most incident angles of the incoming light. We discuss the prospects for quantum metasurfaces, i.e. the ability to shape the output quantum state of light by controlling the atomic states, and the possible generality of our results as a universal wave phenomena.

  9. Flow-induced 2D protein crystallization: characterization of the coupled interfacial and bulk flows.

    PubMed

    Young, James E; Posada, David; Lopez, Juan M; Hirsa, Amir H

    2015-05-14

    Two-dimensional crystallization of the protein streptavidin, crystallizing below a biotinylated lipid film spread on a quiescent air-water interface is a well studied phenomenon. More recently, 2D crystallization induced by a shearing interfacial flow has been observed at film surface pressures significantly lower than those required in a quiescent system. Here, we quantify the interfacial and bulk flow associated with 2D protein crystallization through numerical modeling of the flow along with a Newtonian surface model. Experiments were conducted over a wide range of conditions resulting in a state diagram delineating the flow strength required to induce crystals for various surface pressures. Through measurements of the velocity profile at the air-water interface, we found that even in the cases where crystals are formed, the macroscopic flow at the interface is well described by the Newtonian model. However, the results show that even in the absence of any protein in the system, the viscous response of the biotinylated lipid film is complicated and strongly dependent on the strength of the flow. This observation suggests that the insoluble lipid film plays a key role in flow-induced 2D protein crystallization.

  10. Holographic method for site-resolved detection of a 2D array of ultracold atoms

    NASA Astrophysics Data System (ADS)

    Hoffmann, Daniel Kai; Deissler, Benjamin; Limmer, Wolfgang; Hecker Denschlag, Johannes

    2016-08-01

    We propose a novel approach to site-resolved detection of a 2D gas of ultracold atoms in an optical lattice. A near-resonant laser beam is coherently scattered by the atomic array, and after passing a lens its interference pattern is holographically recorded by superimposing it with a reference laser beam on a CCD chip. Fourier transformation of the recorded intensity pattern reconstructs the atomic distribution in the lattice with single-site resolution. The holographic detection method requires only about two hundred scattered photons per atom in order to achieve a high reconstruction fidelity of 99.9 %. Therefore, additional cooling during detection might not be necessary even for light atomic elements such as lithium. Furthermore, first investigations suggest that small aberrations of the lens can be post-corrected in imaging processing.

  11. Enhanced quantum dot optical down-conversion using asymmetric 2D photonic crystals.

    PubMed

    Yang, Fuchyi; Cunningham, Brian T

    2011-02-28

    Asymmetric 2D photonic crystals were fabricated using polymer embedded PbS quantum dots on plastic substrates for enhancing optical down conversion efficiency from blue to near infrared wavelengths through enhanced extraction and excitation effects. We demonstrate 8x improvement of QD emission at normal incidence extraction from enhanced extraction and 2.5x improvement in power conversion efficiency from enhanced excitation.

  12. Systematic Approach to Electrostatically Induced 2D Crystallization of Nanoparticles at Liquid Interfaces

    SciTech Connect

    Fukuto, M.; Kewalramani, S.; Wang, S.; Lin, Y.; Nguyen, G.; Wang, Q.; Yang, L.

    2011-02-07

    We report an experimental demonstration of a strategy for inducing two-dimensional (2D) crystallization of charged nanoparticles on oppositely charged fluid interfaces. This strategy aims to maximize the interfacial adsorption of nanoparticles, and hence their lateral packing density, by utilizing a combination of weakly charged particles and a high surface charge density on the planar interface. In order to test this approach, we investigated the assembly of cowpea mosaic virus (CPMV) on positively charged lipid monolayers at the aqueous solution surface, by means of in situ X-ray scattering measurements at the liquid-vapor interface. The assembly was studied as a function of the solution pH, which was used to vary the charge on CPMV, and of the mole fraction of the cationic lipid in the binary lipid monolayer, which set the interface charge density. The 2D crystallization of CPMV occurred in a narrow pH range just above the particle's isoelectric point, where the particle charge was weakly negative, and only when the cationic-lipid fraction in the monolayer exceeded a threshold. The observed 2D crystals exhibited nearly the same packing density as the densest lattice plane within the known 3D crystals of CPMV. The above electrostatic approach of maximizing interfacial adsorption may provide an efficient route to the crystallization of nanoparticles at aqueous interfaces.

  13. 2D crystals of transition metal dichalcogenide and their iontronic functionalities

    NASA Astrophysics Data System (ADS)

    Zhang, Y. J.; Yoshida, M.; Suzuki, R.; Iwasa, Y.

    2015-12-01

    2D crystals based on transition metal dichalcogenides (TMDs) provide a unique platform of novel physical properties and functionalities, including photoluminescence, laser, valleytronics, spintronics, piezoelectric devices, field effect transistors (FETs), and superconductivity. Among them, FET devices are extremely useful because of voltage-tunable carrier density and Fermi energy. In particular, high density charge accumulation in electric double layer transistor (EDLT), which is a FET device driven by ionic motions, is playing key roles for expanding the functionalities of TMD based 2D crystals. Here, we report several device concepts which were realized by introducing EDLTs in TMDs, taking the advantage of their extremely unique band structures and phase transition phenomena realized simply by thinning to the monolayer level. We address two kinds of TMDs based on group VI and group V transition metals, which basically yield semiconductors and metals, respectively. For each system, we first introduce peculiar characteristics of TMDs achieved by thinning the crystals, followed by the related FET functionalities.

  14. THz quantum cascade lasers operating on the radiative modes of a 2D photonic crystal.

    PubMed

    Halioua, Y; Xu, G; Moumdji, S; Li, L H; Davies, A G; Linfield, E H; Colombelli, R

    2014-07-01

    Photonic-crystal lasers operating on Γ-point band-edge states of a photonic structure naturally exploit the so-called "nonradiative" modes. As the surface output coupling efficiency of these modes is low, they have relatively high Q factors, which favor lasing. We propose a new 2D photonic-crystal design that is capable of reversing this mode competition and achieving lasing on the radiative modes instead. Previously, this has only been shown in 1D structures, where the central idea is to introduce anisotropy into the system, both at unit-cell and resonator scales. By applying this concept to 2D photonic-crystal patterned terahertz frequency quantum cascade lasers, surface-emitting devices with diffraction-limited beams are demonstrated, with 17 mW peak output power.

  15. The 2D Selfassembly of Benzimidazole and its Co-crystallization

    NASA Astrophysics Data System (ADS)

    Costa, Paulo; Teeter, Jacob; Kunkel, Donna; Sinitskii, Alexander; Enders, Axel

    Benzimidazoles (BI) are organic molecules that form ferroelectric crystals. Key to their ferroelectric behavior are the switchable N . . . HN type bonds and how they couple to the electron system of the molecules. We attempted to crystallize BI on various metal surfaces and studied them using STM. We observed that on Au and Ag, BI joins into zipper chains characteristic of its bulk structure that can pack into a continuous 2D layer. Because the dipole of BI lies in the direction of its switchable hydrogen bond, these zippers should in principle have reversible polarizations that point along the direction they run. BI's crystallization is reminiscent to how croconic acid (CA) crystallizes in 2D using O . . . HO bonding, suggesting that these molecules may be able to co-crystallize through OH . . . N bonds. This would present the opportunity to modify BI's properties, such as the energy needed to switch a hydrogen from a donor to acceptor site. When co-deposited, CA and BI successfully combine into a co-crystal formed by building blocks consisting of 2 CA and 2 BI molecules. These findings demonstrate the usefulness of using STM as a preliminary check to verify if two molecules are compatible with each other without having to attempt crystallization with multiple solvents and mixing methods.

  16. Atomic-Scale Variations of the Mechanical Response of 2D Materials Detected by Noncontact Atomic Force Microscopy.

    PubMed

    de la Torre, B; Ellner, M; Pou, P; Nicoara, N; Pérez, Rubén; Gómez-Rodríguez, J M

    2016-06-17

    We show that noncontact atomic force microscopy (AFM) is sensitive to the local stiffness in the atomic-scale limit on weakly coupled 2D materials, as graphene on metals. Our large amplitude AFM topography and dissipation images under ultrahigh vacuum and low temperature resolve the atomic and moiré patterns in graphene on Pt(111), despite its extremely low geometric corrugation. The imaging mechanisms are identified with a multiscale model based on density-functional theory calculations, where the energy cost of global and local deformations of graphene competes with short-range chemical and long-range van der Waals interactions. Atomic contrast is related with short-range tip-sample interactions, while the dissipation can be understood in terms of global deformations in the weakly coupled graphene layer. Remarkably, the observed moiré modulation is linked with the subtle variations of the local interplanar graphene-substrate interaction, opening a new route to explore the local mechanical properties of 2D materials at the atomic scale. PMID:27367394

  17. Atomic-Scale Variations of the Mechanical Response of 2D Materials Detected by Noncontact Atomic Force Microscopy.

    PubMed

    de la Torre, B; Ellner, M; Pou, P; Nicoara, N; Pérez, Rubén; Gómez-Rodríguez, J M

    2016-06-17

    We show that noncontact atomic force microscopy (AFM) is sensitive to the local stiffness in the atomic-scale limit on weakly coupled 2D materials, as graphene on metals. Our large amplitude AFM topography and dissipation images under ultrahigh vacuum and low temperature resolve the atomic and moiré patterns in graphene on Pt(111), despite its extremely low geometric corrugation. The imaging mechanisms are identified with a multiscale model based on density-functional theory calculations, where the energy cost of global and local deformations of graphene competes with short-range chemical and long-range van der Waals interactions. Atomic contrast is related with short-range tip-sample interactions, while the dissipation can be understood in terms of global deformations in the weakly coupled graphene layer. Remarkably, the observed moiré modulation is linked with the subtle variations of the local interplanar graphene-substrate interaction, opening a new route to explore the local mechanical properties of 2D materials at the atomic scale.

  18. Atomic-Scale Variations of the Mechanical Response of 2D Materials Detected by Noncontact Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    de la Torre, B.; Ellner, M.; Pou, P.; Nicoara, N.; Pérez, Rubén; Gómez-Rodríguez, J. M.

    2016-06-01

    We show that noncontact atomic force microscopy (AFM) is sensitive to the local stiffness in the atomic-scale limit on weakly coupled 2D materials, as graphene on metals. Our large amplitude AFM topography and dissipation images under ultrahigh vacuum and low temperature resolve the atomic and moiré patterns in graphene on Pt(111), despite its extremely low geometric corrugation. The imaging mechanisms are identified with a multiscale model based on density-functional theory calculations, where the energy cost of global and local deformations of graphene competes with short-range chemical and long-range van der Waals interactions. Atomic contrast is related with short-range tip-sample interactions, while the dissipation can be understood in terms of global deformations in the weakly coupled graphene layer. Remarkably, the observed moiré modulation is linked with the subtle variations of the local interplanar graphene-substrate interaction, opening a new route to explore the local mechanical properties of 2D materials at the atomic scale.

  19. Membrane proteins: functional and structural studies using reconstituted proteoliposomes and 2-D crystals.

    PubMed

    Rigaud, J-L

    2002-07-01

    Reconstitution of membrane proteins into lipid bilayers is a powerful tool to analyze functional as well as structural areas of membrane protein research. First, the proper incorporation of a purified membrane protein into closed lipid vesicles, to produce proteoliposomes, allows the investigation of transport and/or catalytic properties of any membrane protein without interference by other membrane components. Second, the incorporation of a large amount of membrane proteins into lipid bilayers to grow crystals confined to two dimensions has recently opened a new way to solve their structure at high resolution using electron crystallography. However, reconstitution of membrane proteins into functional proteoliposomes or 2-D crystallization has been an empirical domain, which has been viewed for a long time more like "black magic" than science. Nevertheless, in the last ten years, important progress has been made in acquiring knowledge of lipid-protein-detergent interactions and has permitted to build upon a set of basic principles that has limited the empirical approach of reconstitution experiments. Reconstitution strategies have been improved and new strategies have been developed, facilitating the success rate of proteoliposome formation and 2-D crystallization. This review deals with the various strategies available to obtain proteoliposomes and 2-D crystals from detergent-solubilized proteins. It gives an overview of the methods that have been applied, which may be of help for reconstituting more proteins into lipid bilayers in a form suitable for functional studies at the molecular level and for high-resolution structural analysis.

  20. Gate-induced superconductivity in two-dimensional atomic crystals

    NASA Astrophysics Data System (ADS)

    Saito, Yu; Nojima, Tsutomu; Iwasa, Yoshihiro

    2016-09-01

    Two-dimensional (2D) crystals are attracting growing interest in condensed matter physics, since these systems exhibit not only rich electronic and photonic properties but also exotic electronic phase transitions including superconductivity and charge density wave. Moreover, owing to the recent development of transfer methods after exfoliation and electric-double-layer transistors, superconducting 2D atomic crystals, the thicknesses of which are below 1–2 nm, have been successfully obtained. Here, we present a topical review on the recent discoveries of 2D crystalline superconductors by ionic-liquid gating and a series of their novel properties. In particular, we highlight two topics; quantum metallic states (or possible metallic ground states) and superconductivity robust against in-plane magnetic fields. These phenomena can be discussed with the effects of weakened disorder and/or broken spacial inversion symmetry leading to valley-dependent spin-momentum locking (spin-valley locking). These examples suggest the superconducting 2D crystals are new platforms for investigating the intrinsic quantum phases as well as exotic nature in 2D superconductors.

  1. Gate-induced superconductivity in two-dimensional atomic crystals

    NASA Astrophysics Data System (ADS)

    Saito, Yu; Nojima, Tsutomu; Iwasa, Yoshihiro

    2016-09-01

    Two-dimensional (2D) crystals are attracting growing interest in condensed matter physics, since these systems exhibit not only rich electronic and photonic properties but also exotic electronic phase transitions including superconductivity and charge density wave. Moreover, owing to the recent development of transfer methods after exfoliation and electric-double-layer transistors, superconducting 2D atomic crystals, the thicknesses of which are below 1-2 nm, have been successfully obtained. Here, we present a topical review on the recent discoveries of 2D crystalline superconductors by ionic-liquid gating and a series of their novel properties. In particular, we highlight two topics; quantum metallic states (or possible metallic ground states) and superconductivity robust against in-plane magnetic fields. These phenomena can be discussed with the effects of weakened disorder and/or broken spacial inversion symmetry leading to valley-dependent spin-momentum locking (spin-valley locking). These examples suggest the superconducting 2D crystals are new platforms for investigating the intrinsic quantum phases as well as exotic nature in 2D superconductors.

  2. Birefringence-Directed Raman Selection Rules in 2D Black Phosphorus Crystals.

    PubMed

    Mao, Nannan; Wu, Juanxia; Han, Bowen; Lin, Jingjing; Tong, Lianming; Zhang, Jin

    2016-05-01

    The incident and scattered light engaged in the Raman scattering process of low symmetry crystals always suffer from the birefringence-induced depolarization. Therefore, for anisotropic crystals, the classical Raman selection rules should be corrected by taking the birefringence effect into consideration. The appearance of the 2D anisotropic materials provides an excellent platform to explore the birefringence-directed Raman selection rules, due to its controllable thickness at the nanoscale that greatly simplifies the situation comparing with bulk materials. Herein, a theoretical and experimental investigation on the birefringence-directed Raman selection rules in the anisotropic black phosphorus (BP) crystals is presented. The abnormal angle-dependent polarized Raman scattering of the Ag modes in thin BP crystal, which deviates from the normal Raman selection rules, is successfully interpreted by the theoretical model based on birefringence. It is further confirmed by the examination of different Raman modes using different laser lines and BP samples of different thicknesses. PMID:27030911

  3. Birefringence-Directed Raman Selection Rules in 2D Black Phosphorus Crystals.

    PubMed

    Mao, Nannan; Wu, Juanxia; Han, Bowen; Lin, Jingjing; Tong, Lianming; Zhang, Jin

    2016-05-01

    The incident and scattered light engaged in the Raman scattering process of low symmetry crystals always suffer from the birefringence-induced depolarization. Therefore, for anisotropic crystals, the classical Raman selection rules should be corrected by taking the birefringence effect into consideration. The appearance of the 2D anisotropic materials provides an excellent platform to explore the birefringence-directed Raman selection rules, due to its controllable thickness at the nanoscale that greatly simplifies the situation comparing with bulk materials. Herein, a theoretical and experimental investigation on the birefringence-directed Raman selection rules in the anisotropic black phosphorus (BP) crystals is presented. The abnormal angle-dependent polarized Raman scattering of the Ag modes in thin BP crystal, which deviates from the normal Raman selection rules, is successfully interpreted by the theoretical model based on birefringence. It is further confirmed by the examination of different Raman modes using different laser lines and BP samples of different thicknesses.

  4. Metal-dielectric photonic crystal superlattice: 1D and 2D models and empty lattice approximation

    NASA Astrophysics Data System (ADS)

    Kichin, G.; Weiss, T.; Gao, H.; Henzie, J.; Odom, T. W.; Tikhodeev, S. G.; Giessen, H.

    2012-10-01

    Periodic nanostructures are one of the main building blocks in modern nanooptics. They are used for constructing photonic crystals and metamaterials and provide optical properties that can be changed by adjusting the geometrical parameters of the structures. In this paper the optical properties of a photonic crystal slab with a 2D superlattice are discussed. The structure consists of a gold layer with a finite periodic pattern of air holes that is itself repeated periodically with a larger superperiod. We propose simplified 1D and 2D models to understand the physical nature of Wood's anomalies in the optical spectra of the investigated structure. The latter are attributed to the Rayleigh anomalies, surface plasmon Bragg resonances and the hole-localized plasmons.

  5. Responsive ionic liquid-polymer 2D photonic crystal gas sensors.

    PubMed

    Smith, Natasha L; Hong, Zhenmin; Asher, Sanford A

    2014-12-21

    We developed novel air-stable 2D polymerized photonic crystal (2DPC) sensing materials for visual detection of gas phase analytes such as water and ammonia by utilizing a new ionic liquid, ethylguanidine perchlorate (EGP) as the mobile phase. Because of the negligible ionic liquid vapor pressure these 2DPC sensors are indefinitely air stable and, therefore, can be used to sense atmospheric analytes. 2D arrays of ~640 nm polystyrene nanospheres were attached to the surface of crosslinked poly(hydroxyethyl methacrylate) (pHEMA)-based polymer networks dispersed in EGP. The wavelength of the bright 2D photonic crystal diffraction depends sensitively on the 2D array particle spacing. The volume phase transition response of the EGP-pHEMA system to water vapor or gaseous ammonia changes the 2DPC particle spacing, enabling the visual determination of the analyte concentration. Water absorbed by EGP increases the Flory-Huggins interaction parameter, which shrinks the polymer network and causes a blue shift in the diffracted light. Ammonia absorbed by the EGP deprotonates the pHEMA-co-acrylic acid carboxyl groups, swelling the polymer which red shifts the diffracted light.

  6. Bovine F1Fo ATP synthase monomers bend the lipid bilayer in 2D membrane crystals

    PubMed Central

    Jiko, Chimari; Davies, Karen M; Shinzawa-Itoh, Kyoko; Tani, Kazutoshi; Maeda, Shintaro; Mills, Deryck J; Tsukihara, Tomitake; Fujiyoshi, Yoshinori; Kühlbrandt, Werner; Gerle, Christoph

    2015-01-01

    We have used a combination of electron cryo-tomography, subtomogram averaging, and electron crystallographic image processing to analyse the structure of intact bovine F1Fo ATP synthase in 2D membrane crystals. ATPase assays and mass spectrometry analysis of the 2D crystals confirmed that the enzyme complex was complete and active. The structure of the matrix-exposed region was determined at 24 Å resolution by subtomogram averaging and repositioned into the tomographic volume to reveal the crystal packing. F1Fo ATP synthase complexes are inclined by 16° relative to the crystal plane, resulting in a zigzag topology of the membrane and indicating that monomeric bovine heart F1Fo ATP synthase by itself is sufficient to deform lipid bilayers. This local membrane curvature is likely to be instrumental in the formation of ATP synthase dimers and dimer rows, and thus for the shaping of mitochondrial cristae. DOI: http://dx.doi.org/10.7554/eLife.06119.001 PMID:25815585

  7. Computational Study and Analysis of Structural Imperfections in 1D and 2D Photonic Crystals

    SciTech Connect

    Maskaly, Karlene Rosera

    2005-06-01

    Dielectric reflectors that are periodic in one or two dimensions, also known as 1D and 2D photonic crystals, have been widely studied for many potential applications due to the presence of wavelength-tunable photonic bandgaps. However, the unique optical behavior of photonic crystals is based on theoretical models of perfect analogues. Little is known about the practical effects of dielectric imperfections on their technologically useful optical properties. In order to address this issue, a finite-difference time-domain (FDTD) code is employed to study the effect of three specific dielectric imperfections in 1D and 2D photonic crystals. The first imperfection investigated is dielectric interfacial roughness in quarter-wave tuned 1D photonic crystals at normal incidence. This study reveals that the reflectivity of some roughened photonic crystal configurations can change up to 50% at the center of the bandgap for RMS roughness values around 20% of the characteristic periodicity of the crystal. However, this reflectivity change can be mitigated by increasing the index contrast and/or the number of bilayers in the crystal. In order to explain these results, the homogenization approximation, which is usually applied to single rough surfaces, is applied to the quarter-wave stacks. The results of the homogenization approximation match the FDTD results extremely well, suggesting that the main role of the roughness features is to grade the refractive index profile of the interfaces in the photonic crystal rather than diffusely scatter the incoming light. This result also implies that the amount of incoherent reflection from the roughened quarterwave stacks is extremely small. This is confirmed through direct extraction of the amount of incoherent power from the FDTD calculations. Further FDTD studies are done on the entire normal incidence bandgap of roughened 1D photonic crystals. These results reveal a narrowing and red-shifting of the normal incidence bandgap with

  8. Self-Assembly of Graphene Single Crystals with Uniform Size and Orientation: The First 2D Super-Ordered Structure.

    PubMed

    Zeng, Mengqi; Wang, Lingxiang; Liu, Jinxin; Zhang, Tao; Xue, Haifeng; Xiao, Yao; Qin, Zhihui; Fu, Lei

    2016-06-29

    The challenges facing the rapid developments of highly integrated electronics, photonics, and microelectromechanical systems suggest that effective fabrication technologies are urgently needed to produce ordered structures using components with high performance potential. Inspired by the spontaneous organization of molecular units into ordered structures by noncovalent interactions, we succeed for the first time in synthesizing a two-dimensional superordered structure (2DSOS). As demonstrated by graphene, the 2DSOS was prepared via self-assembly of high-quality graphene single crystals under mutual electrostatic force between the adjacent crystals assisted by airflow-induced hydrodynamic forces at the liquid metal surface. The as-obtained 2DSOS exhibits tunable periodicity in the crystal space and outstanding uniformity in size and orientation. Moreover, the intrinsic property of each building block is preserved. With simplicity, scalability, and continuously adjustable feature size, the presented approach may open new territory for the precise assembly of 2D atomic crystals and facilitate its application in structurally derived integrated systems. PMID:27313075

  9. Comparison of numerical methods for 2D crystals under anisotropic surface free energy and through evolution

    NASA Astrophysics Data System (ADS)

    Lolla, Madhuri Udayanjani

    In this dissertation first, we compute the equilibrium shapes of 2D crystals under anisotropic surface free energies. An equilibrium shape minimizes the total surface free energy. The governing equation in polar coordinates is a nonlinear ordinary differential equation. Two numerical methods, finite difference and the finite element are used and compared. We investigate the accuracy, order of convergence and efficiency of the two methods in computing the equilibrium shapes. Secondly, we consider the surface of the crystal evolving under surface diffusion and compute the final shape in the evolution which is the equilibrium shape. The surface diffusion equation in polar coordinates is a time-dependent nonlinear 4th order partial differential equation. Again we apply the two methods finite difference and finite element. The results are observed at different stages of evolution of the crystal for the isotropy case. Then we compare the accuracy, order of convergence and efficiency of the two methods.

  10. Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance.

    PubMed

    Bender, Andreas; Mussa, Hamse Y; Glen, Robert C; Reiling, Stephan

    2004-01-01

    /50 split of training and test compounds. In the case of sparse training data, binary kernel discrimination is found to be superior on this particular dataset. On a third dataset, the atom environment descriptor shows higher retrieval rates than other 2D fingerprints tested here when used in combination with the Tanimoto similarity coefficient. Feature selection is shown to be a crucial step in determining the performance of the algorithm. The representation of molecules by atom environments is found to be more effective than Unity fingerprints for the type of biological receptor similarity calculations examined here. Combining information prior to scoring and including information about inactive compounds, as in the Bayesian classifier and binary kernel discrimination, is found to be superior to posterior data fusion (in the datasets tested here).

  11. From Homochiral Clusters to Racemate Crystals: Viable Nuclei in 2D Chiral Crystallization.

    PubMed

    Seibel, Johannes; Parschau, Manfred; Ernst, Karl-Heinz

    2015-07-01

    The quest for enantiopure compounds raises the question of which factors favor conglomerate crystallization over racemate crystallization. Studying nucleation and crystal growth at surfaces with submolecular-resolution scanning tunneling microscopy is a suitable approach to better understand intermolecular chiral recognition. Racemic heptahelicene on the Ag(100) surface shows a transition from homochiral nuclei to larger racemic motifs, although the extended homochiral phase exhibits higher density. The homochiral-heterochiral transition is explained by the higher stability of growing nuclei due to a better match of the molecular lattice to the substrate surface. Our observations are direct visual proof of viable nuclei.

  12. Growth of Large and Highly Ordered 2D Crystals of a K+ Channel, Structural Role of Lipidic Environment

    PubMed Central

    De Zorzi, Rita; Nicholson, William V.; Guigner, Jean-Michel; Erne-Brand, Françoise; Vénien-Bryan, Catherine

    2013-01-01

    2D crystallography has proven to be an excellent technique to determine the 3D structure of membrane proteins. Compared to 3D crystallography, it has the advantage of visualizing the protein in an environment closer to the native one. However, producing good 2D crystals is still a challenge and little statistical knowledge can be gained from literature. Here, we present a thorough screening of 2D crystallization conditions for a prokaryotic inwardly rectifying potassium channel (>130 different conditions). Key parameters leading to very large and well-organized 2D crystals are discussed. In addition, the problem of formation of multilayers during the growth of 2D crystals is also addressed. An intermediate resolution projection map of KirBac3.1 at 6 Å is presented, which sheds (to our knowledge) new light on the structure of this channel in a lipid environment. PMID:23870261

  13. Organic Memory Devices: 2D Mica Crystal as Electret in Organic Field-Effect Transistors for Multistate Memory (Adv. Mater. 19/2016).

    PubMed

    Zhang, Xiaotao; He, Yudong; Li, Rongjin; Dong, Huanli; Hu, Wenping

    2016-05-01

    R. Li, H. Dong, and co-workers describe the exfoliation of cheap and abundant minerals, such as mica, into nanometer-thick 2D crystals with atomically flat surfaces. As described on page 3755, the application of the 2D electret in organic field-effect transistors is well-suited for flexible nonvolatile memory devices. Stored information can be retrieved even after power cycling. Moreover, the devices can be used as full-function transistors with a low-resistance and a high-resistance state.

  14. Stitching 2D polymeric layers into flexible interpenetrated metal-organic frameworks within single crystals.

    PubMed

    Zhang, Zi-Xuan; Ding, Ni-Ni; Zhang, Wen-Hua; Chen, Jin-Xiang; Young, David J; Hor, T S Andy

    2014-04-25

    A 2D coordination polymer prepared with bulky diethylformamide solvates exhibits channels which allow dipyridyl bridging ligands to diffuse into the crystal lattice. The absorbed dipyridyls thread through the pores of one layer and substitute the surface diethylformamide molecules on the neighboring layers to stitch alternate layers to form flexible interpenetrated metal-orgaic frameworks. The threading process also results in exchange of the bulky diethylformamide solvates for aqua to minimize congestion and, more strikingly, forces the slippage of two-dimensional layers, while still maintaining crystallinity. PMID:24692130

  15. Mechanisms of protein and virus crystal growth: An atomic force microscopy study of Canavalin crystallization

    SciTech Connect

    Land, T.A.; De Yoreo, J.J.; Malkin, A.J.; Kutznesov, Y.G.; McPherson, A.

    1995-03-10

    The evolution of surface morphology and step dynamics during growth of single crystals of the protein Canavalin and of the cubic satellite tobacco mosaic virus crystals (STMV) have been investigated by in situ atomic force microscopy. These two crystals were observed to grow by very different mechanisms. Growth of Canavalin occurs on complex vicinal hillocks formed by multiple, independently acting screw dislocations. Small cluster were observed on the terraces. STMV on the other hand, was observed to grow by 2D nucleation of islands. No dislocations were found on the crystal. The results are used to determine the growth mechanisms and estimate fundamental materials parameters. The images also illustrate the important mechanism of defect incorporation and provide insight to the processes that limit the growth rate and uniformity of these crystals.

  16. Large Area 2D and 3D Colloidal Photonic Crystals Fabricated by a Roll-to-Roll Langmuir-Blodgett Method.

    PubMed

    Parchine, Mikhail; McGrath, Joe; Bardosova, Maria; Pemble, Martyn E

    2016-06-14

    We present our results on the fabrication of large area colloidal photonic crystals on flexible poly(ethylene terephthalate) (PET) film using a roll-to-roll Langmuir-Blodgett technique. Two-dimensional (2D) and three-dimensional (3D) colloidal photonic crystals from silica nanospheres (250 and 550 nm diameter) with a total area of up to 340 cm(2) have been fabricated in a continuous manner compatible with high volume manufacturing. In addition, the antireflective properties and structural integrity of the films have been enhanced via the use of a second roll-to-roll process, employing a slot-die coating of an optical adhesive over the photonic crystal films. Scanning electron microscopy images, atomic force microscopy images, and UV-vis optical transmission and reflection spectra of the fabricated photonic crystals are analyzed. This analysis confirms the high quality of the 2D and 3D photonic crystals fabricated by the roll-to-roll LB technique. Potential device applications of the large area 2D and 3D colloidal photonic crystals on flexible PET film are briefly reviewed. PMID:27218474

  17. Large Area 2D and 3D Colloidal Photonic Crystals Fabricated by a Roll-to-Roll Langmuir-Blodgett Method.

    PubMed

    Parchine, Mikhail; McGrath, Joe; Bardosova, Maria; Pemble, Martyn E

    2016-06-14

    We present our results on the fabrication of large area colloidal photonic crystals on flexible poly(ethylene terephthalate) (PET) film using a roll-to-roll Langmuir-Blodgett technique. Two-dimensional (2D) and three-dimensional (3D) colloidal photonic crystals from silica nanospheres (250 and 550 nm diameter) with a total area of up to 340 cm(2) have been fabricated in a continuous manner compatible with high volume manufacturing. In addition, the antireflective properties and structural integrity of the films have been enhanced via the use of a second roll-to-roll process, employing a slot-die coating of an optical adhesive over the photonic crystal films. Scanning electron microscopy images, atomic force microscopy images, and UV-vis optical transmission and reflection spectra of the fabricated photonic crystals are analyzed. This analysis confirms the high quality of the 2D and 3D photonic crystals fabricated by the roll-to-roll LB technique. Potential device applications of the large area 2D and 3D colloidal photonic crystals on flexible PET film are briefly reviewed.

  18. Production of Excited Atomic Hydrogen and Deuterium from H2, D2 and HD Photodissociation

    NASA Astrophysics Data System (ADS)

    Machacek, J. R.; Andrianarijaona, V. M.; Furst, J. E.; Gay, T. J.; Kilcoyne, A. L. D.; Landers, A. L.; McLaughlin, K. W.

    2009-10-01

    We have measured the production of Lyα and Hα fluorescence from atomic H and D resulting from the photodissociation of H2, D2 and HD by linearly-polarized photons with energies between 20 and 65 eV. In this energy range, excited photofragments result primarily from the production of doubly-excited molecular species which promptly autoionize or dissociate into two neutrals. Comparison between the relative cross sections of H2 and D2 and the available theory show only qualitative agreement. We will discuss the various systematic effects which affect this and other types of synchrotron-based measurements in this energy range. Support provided by the NSF (Grant PHY-0653379), DOE (LBNL/ALS) and ANSTO (Access to Major Research Facilities Programme).

  19. Production of Atomic Hydrogen and Deuterium from H2, D2 and HD Photodissociation

    NASA Astrophysics Data System (ADS)

    Machacek, J. R.; Andrianarijaona, V. A.; Furst, J. E.; Gay, T. J.; Kilcoyne, A. L. D.; Landers, A. L.; Litaker, E. T.; McLaughlin, K. W.

    2010-03-01

    We have measured the production of Lyα and Hα fluorescence from atomic H and D resulting from the photodissociation of H2, D2 and HD by linearly-polarized photons with energies between 22 and 64 eV. In this energy range, excited photofragments result primarily from the production of doubly-excited molecular species which promptly autoionize or dissociate into two neutrals. Comparison between the current relative cross section results, previous absolute and relative experimental results and the available theory show only qualitative agreement. We will discuss the various systematic effects which affect this and other types of synchrotron-based measurements in this energy range. Support provided by the NSF (Grant PHY-0653379), DOE (LBNL/ALS) and ANSTO (Access to Major Research Facilities Programme).

  20. Explicitly correlated Gaussian calculations of the {sup 2}D Rydberg states of the boron atom

    SciTech Connect

    Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik

    2012-08-14

    Accurate non-relativistic variational calculations are performed for the seven lowest members of the {sup 2}D Rydberg series (1s{sup 2}2s2p{sup 2}, and 1s{sup 2}2s{sup 2}nd, n= 3, Horizontal-Ellipsis , 8) of the boron atom. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian basis functions and the effect of the finite nuclear mass is directly included in the calculations allowing for determining the isotopic shifts of the energy levels. The Gaussian basis is optimized independently for each state with the aid of the analytic energy gradient with respect to the Gaussian parameters. The calculations represent the highest accuracy level currently achievable for the considered states. The computed energies are compared with the available experimental data.

  1. Maintaining the genuine structure of 2D materials and catalytic nanoparticles at atomic resolution.

    PubMed

    Calderon, H A; Kisielowski, C; Specht, P; Barton, B; Godinez-Salomon, F; Solorza-Feria, O

    2015-01-01

    The recent development of atomic resolution, low dose-rate electron microscopy allows investigating 2D materials as well as catalytic nano particles without compromising their structural integrity. For graphene and a variety of nanoparticle compositions, it is shown that a critical dose rate exists of <100 e(-)/Å(2) s at 80 keV of electron acceleration that allows maintaining the genuine object structures including their surfaces and edges even if particles are only 3 nm large or smaller. Moreover, it is demonstrated that electron beam-induced phonon excitation from outside the field of view contributes to a contrast degradation in recorded images. These degradation effects can be eliminated by delivering electrons onto the imaged area, only, by using a Nilsonian illumination scheme in combination with a suitable aperture at the electron gun/monochromator assembly.

  2. Spectroscopy and Thermometry of Drumhead Modes in a Mesoscopic 2D Coulomb Crystal of ^9Be^+

    NASA Astrophysics Data System (ADS)

    Sawyer, Brian; Britton, Joseph; Teale, Carson; Keith, Adam; Wang, Joseph; Freericks, James; Bollinger, John

    2013-04-01

    We demonstrate spectroscopy and thermometry of individual motional modes in a mesoscopic 2D ion array using entanglement between ion valence electron spins and collective motion. Our system is a ˜400 μm-diameter planar crystal of several hundred ^9Be^+ ions exhibiting complex drumhead modes in the confining potential of a Penning trap. Exploiting precise control over the ^9Be^+ valence electron spins, we apply a homogeneous spin-dependent optical dipole force to excite arbitrary transverse modes with wavelengths ranging from the array diameter to the interparticle spacing of ˜20 μm. In addition to temperature measurements, this spin-motion entanglement induced by the spin-dependent optical dipole force allows for extremely sensitive detection of external forces (˜100 yN) acting on the ion crystal. Characterization of mode frequencies and temperatures is critical for quantum simulation experiments that make use of the ion spins.

  3. 2D modeling of regeneration surface growth on a single-crystal sphere

    NASA Astrophysics Data System (ADS)

    Thomas, V. G.; Gavryushkin, P. N.; Fursenko, D. A.

    2015-07-01

    This paper investigates the evolution of a sphere produced from a single crystal potassium alum in course of its regeneration, using numerical 2D-simulation in the kinematic model, which describes the growth of the regenerating surfaces.The modeling results demonstrate a qualitative agreement between the predictions of the kinematic model and real processes of sphere regeneration. It is shown that the face arising on the regenerating surface of a sphere may grow either more slowly or more rapidly than the surrounding surface. In the latter case, the face interacts with the regeneration surface and disappears from the sphere surface before intersecting in edges with neighboring faces. The influence of the input model parameters on the numerical modeling results is analyzed. It is established that the roughness parameters of the initial surface of a single-crystal sphere significantly affect the surface evolution during regeneration.

  4. All optical active high decoder using integrated 2D square lattice photonic crystals

    NASA Astrophysics Data System (ADS)

    Moniem, Tamer A.

    2015-11-01

    The paper introduces a novel all optical active high 2 × 4 decoder based on 2D photonic crystals (PhC) of silicon rods with permittivity of ε = 10.1 × 10-11 farad/m. The main structure of optical decoder is designed using a combination of five nonlinear photonic crystal ring resonator, set of T-type waveguide, and line defect of Y and T branch splitters. The proposed structure has two logic input ports, four output ports, and one bias input port. The total size of the proposed 2 × 4 decoder is equal to 40 μm × 38 μm. The PhC structure has a square lattice of silicon rod with refractive index of 3.39 in air. The overall design and the results are discussed through the realization and the numerically simulation to confirm its operation and feasibility.

  5. Evidence for a New Intermediate Phase in a Strongly Correlated 2D System near Wigner Crystallization

    NASA Astrophysics Data System (ADS)

    Gao, Xuan; Qiu, Richard; Goble, Nicholas; Serafin, Alex; Yin, Liang; Xia, Jian-Sheng; Sullivan, Neil; Pfeiffer, Loren; West, Ken

    How the two dimensional (2D) quantum Wigner crystal (WC) transforms into the metallic liquid phase remains an outstanding problem in physics. In theories considering the 2D WC to liquid transition in the clean limit, it was suggested that a number of intermediate phases might exist. We have studied the transformation between the metallic fluid phase and the low magnetic field reentrant insulating phase (RIP) which was interpreted as due to the WC [Qiu et al., PRL 108, 106404 (2012)], in a strongly correlated 2D hole system in GaAs quantum well with large interaction parameter rs (~20-30) and high mobility. Instead of a sharp transition, we found that increasing density (or lowering rs) drives the RIP into a state where the incipient RIP coexists with Fermi liquid. This apparent mixture phase intermediate between Fermi liquid and WC also exhibits a non-trivial temperature dependent resistivity behavior which can be qualitatively understood by the reversed melting of WC in the mixture, in analogy to the Pomeranchuk effect in the solid-liquid mixture of Helium-3. X.G. thanks NSF (DMR-0906415) for supporting work at CWRU. Experiments at the NHMFL High B/T Facility were supported by NSF Grant 0654118 and the State of Florida. L.P. thanks the Gordon and Betty Moore Foundation and NSF MRSEC (DMR-0819860) for support.

  6. All-optical digital 4 × 2 encoder based on 2D photonic crystal ring resonators

    NASA Astrophysics Data System (ADS)

    Moniem, Tamer A.

    2016-04-01

    The photonic crystals draw significant attention to build all-optical logic devices and are considered one of the solutions for the opto-electronic bottleneck via speed and size. The paper presents a novel optical 4 × 2 encoder based on 2D square lattice photonic crystals of silicon rods. The main realization of optical encoder is based on the photonic crystal ring resonator NOR gates. The proposed structure has four logic input ports, two output ports, and two bias input port. The photonic crystal structure has a square lattice of silicon rods with a refractive index of 3.39 in air. The structure has lattice constant 'a' equal to 630 nm and bandgap range from 0.32 to 044. The total size of the proposed 4 × 2 encoder is equal to 35 μm × 35 μm. The simulation results using the dimensional finite difference time domain and Plane Wave Expansion methods confirm the operation and the feasibility of the proposed optical encoder for ultrafast optical digital circuits.

  7. Transport properties of high quality heterostructures from unstable 2D crystals prepared in inert atmosphere

    NASA Astrophysics Data System (ADS)

    Yu, Geliang; Yang, Cao; Khestanova, Ekaterina; Mishchenko, Artem; Kretinin, Andy; Gorbachev, Roman; Novoselov, Konstantin; Andre, Geim; Manchester Group Team

    Many layered materials can be cleaved down to individual atomic planes, similar to graphene, but only a small minority of them are stable under ambient conditions. The rest reacts and decomposes in air, which has severely hindered their investigation and possible uses. Here we introduce a remedial approach based on cleavage, transfer, alignment and encapsulation of airsensitive crystals, all inside a controlled inert atmosphere. To illustrate the technology, we choose two archetypal two-dimensional crystals unstable in air: black phosphorus and niobium diselenide. Our field-effect devices made from their monolayers are conductive and fully stable under ambient conditions, in contrast to the counterparts processed in air. NbSe2 remains superconducting down to the monolayer thickness. Starting with a trilayer, phosphorene devices reach sufficiently high mobilities to exhibit Landau quantization. The approach offers a venue to significantly expand the range of experimentally accessible two-dimensional crystals and their heterostructures.

  8. Understanding 2D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy.

    PubMed

    Tracey, John; Miyazawa, Keisuke; Spijker, Peter; Miyata, Kazuki; Reischl, Bernhard; Canova, Filippo Federici; Rohl, Andrew L; Fukuma, Takeshi; Foster, Adam S

    2016-10-14

    Frequency modulation atomic force microscopy (FM-AFM) experiments were performed on the calcite (10[Formula: see text]4) surface in pure water, and a detailed analysis was made of the 2D images at a variety of frequency setpoints. We observed eight different contrast patterns that reproducibly appeared in different experiments and with different measurement parameters. We then performed systematic free energy calculations of the same system using atomistic molecular dynamics to obtain an effective force field for the tip-surface interaction. By using this force field in a virtual AFM simulation we found that each experimental contrast could be reproduced in our simulations by changing the setpoint, regardless of the experimental parameters. This approach offers a generic method for understanding the wide variety of contrast patterns seen on the calcite surface in water, and is generally applicable to AFM imaging in liquids.

  9. Understanding 2D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Tracey, John; Miyazawa, Keisuke; Spijker, Peter; Miyata, Kazuki; Reischl, Bernhard; Federici Canova, Filippo; Rohl, Andrew L.; Fukuma, Takeshi; Foster, Adam S.

    2016-10-01

    Frequency modulation atomic force microscopy (FM-AFM) experiments were performed on the calcite (10\\bar{1}4) surface in pure water, and a detailed analysis was made of the 2D images at a variety of frequency setpoints. We observed eight different contrast patterns that reproducibly appeared in different experiments and with different measurement parameters. We then performed systematic free energy calculations of the same system using atomistic molecular dynamics to obtain an effective force field for the tip-surface interaction. By using this force field in a virtual AFM simulation we found that each experimental contrast could be reproduced in our simulations by changing the setpoint, regardless of the experimental parameters. This approach offers a generic method for understanding the wide variety of contrast patterns seen on the calcite surface in water, and is generally applicable to AFM imaging in liquids.

  10. Understanding 2D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy.

    PubMed

    Tracey, John; Miyazawa, Keisuke; Spijker, Peter; Miyata, Kazuki; Reischl, Bernhard; Canova, Filippo Federici; Rohl, Andrew L; Fukuma, Takeshi; Foster, Adam S

    2016-10-14

    Frequency modulation atomic force microscopy (FM-AFM) experiments were performed on the calcite (10[Formula: see text]4) surface in pure water, and a detailed analysis was made of the 2D images at a variety of frequency setpoints. We observed eight different contrast patterns that reproducibly appeared in different experiments and with different measurement parameters. We then performed systematic free energy calculations of the same system using atomistic molecular dynamics to obtain an effective force field for the tip-surface interaction. By using this force field in a virtual AFM simulation we found that each experimental contrast could be reproduced in our simulations by changing the setpoint, regardless of the experimental parameters. This approach offers a generic method for understanding the wide variety of contrast patterns seen on the calcite surface in water, and is generally applicable to AFM imaging in liquids. PMID:27609045

  11. Stanene: Atomically Thick Free-standing Layer of 2D Hexagonal Tin

    NASA Astrophysics Data System (ADS)

    Saxena, Sumit; Chaudhary, Raghvendra Pratap; Shukla, Shobha

    2016-08-01

    Stanene is one of most important of 2D materials due to its potential to demonstrate room temperature topological effects due to opening of spin-orbit gap. In this pursuit we report synthesis and investigation of optical properties of stanene up to few layers, a two-dimensional hexagonal structural analogue of graphene. Atomic scale morphological and elemental characterization using HRTEM equipped with SAED and EDAX detectors confirm the presence of hexagonal lattice of Sn atoms. The position of Raman peak along with the inter-planar ‘d’ spacing obtained from SAED for prepared samples are in good agreement with that obtained from first principles calculations and confirm that the sheets are not (111) α-Sn sheets. Further, the optical signature calculated using density functional theory at ~191 nm and ~233 nm for low buckled stanene are in qualitative agreement with the measured UV-Vis absorption spectrum. AFM measurements suggest interlayer spacing of ~0.33 nm in good agreement with that reported for epitaxial stanene sheets. No traces of oxygen were observed in the EDAX spectrum suggesting the absence of any oxidized phases. This is also confirmed by Raman measurements by comparing with oxidized stanene sheets.

  12. Stanene: Atomically Thick Free-standing Layer of 2D Hexagonal Tin

    PubMed Central

    Saxena, Sumit; Chaudhary, Raghvendra Pratap; Shukla, Shobha

    2016-01-01

    Stanene is one of most important of 2D materials due to its potential to demonstrate room temperature topological effects due to opening of spin-orbit gap. In this pursuit we report synthesis and investigation of optical properties of stanene up to few layers, a two-dimensional hexagonal structural analogue of graphene. Atomic scale morphological and elemental characterization using HRTEM equipped with SAED and EDAX detectors confirm the presence of hexagonal lattice of Sn atoms. The position of Raman peak along with the inter-planar ‘d’ spacing obtained from SAED for prepared samples are in good agreement with that obtained from first principles calculations and confirm that the sheets are not (111) α-Sn sheets. Further, the optical signature calculated using density functional theory at ~191 nm and ~233 nm for low buckled stanene are in qualitative agreement with the measured UV-Vis absorption spectrum. AFM measurements suggest interlayer spacing of ~0.33 nm in good agreement with that reported for epitaxial stanene sheets. No traces of oxygen were observed in the EDAX spectrum suggesting the absence of any oxidized phases. This is also confirmed by Raman measurements by comparing with oxidized stanene sheets. PMID:27492139

  13. Stanene: Atomically Thick Free-standing Layer of 2D Hexagonal Tin.

    PubMed

    Saxena, Sumit; Chaudhary, Raghvendra Pratap; Shukla, Shobha

    2016-08-05

    Stanene is one of most important of 2D materials due to its potential to demonstrate room temperature topological effects due to opening of spin-orbit gap. In this pursuit we report synthesis and investigation of optical properties of stanene up to few layers, a two-dimensional hexagonal structural analogue of graphene. Atomic scale morphological and elemental characterization using HRTEM equipped with SAED and EDAX detectors confirm the presence of hexagonal lattice of Sn atoms. The position of Raman peak along with the inter-planar 'd' spacing obtained from SAED for prepared samples are in good agreement with that obtained from first principles calculations and confirm that the sheets are not (111) α-Sn sheets. Further, the optical signature calculated using density functional theory at ~191 nm and ~233 nm for low buckled stanene are in qualitative agreement with the measured UV-Vis absorption spectrum. AFM measurements suggest interlayer spacing of ~0.33 nm in good agreement with that reported for epitaxial stanene sheets. No traces of oxygen were observed in the EDAX spectrum suggesting the absence of any oxidized phases. This is also confirmed by Raman measurements by comparing with oxidized stanene sheets.

  14. Mapping atomic arrays in crystals by interpreting electron diffraction patterns

    NASA Astrophysics Data System (ADS)

    Neal, Bryan; Lanning, Nick; Ware, William; Wigginton, Spencer; Lee, Chris; Bahrim, Cristian

    2012-03-01

    Analyzing diffraction of light and electrons allows one to map the geometric structure of nettings and crystals. There is a strong analogy between light and electron diffraction because in both cases the diffraction angles are small and the patterns may be described as images of a Fourier transform. Light diffraction patterns may be interpreted as the optical transforms of 2D-nettings and therefore are simpler to understand. The interpretation of electron diffraction patterns is more sophisticated and requires the visualization of the crystal's reciprocal lattice using vector algebra. With light we can analyze the redistribution of energy in diffraction patterns. Our studies indicate a deviation of about 1% from the exact conservation of energy when the ratio between slit width and slit separation approaches 1. Such a deviation is expected to show up in electron diffraction patterns produced by super dense materials. We focused our studies on electron diffraction by graphite for understanding the mechanism of electron transmission through Carbon atoms. From measuring diffraction patterns and applying the Heisenberg Uncertainty Principle, we are able to estimate the atomic transmission time of the projectile electron and the group velocity of the electron passing through the crystal. Finally, our analysis leads to the estimation of the C-C bond in a hexagonal closed-packed (hcp) graphite crystal and the volume of the Carbon atom which diffracts the projectile electron. Sponsored by the STAIRSTEP-NSF-DUE grant# 0757057.

  15. Polymorphism, crystal nucleation and growth in the phase-field crystal model in 2D and 3D.

    PubMed

    Tóth, Gyula I; Tegze, György; Pusztai, Tamás; Tóth, Gergely; Gránásy, László

    2010-09-15

    We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the phase diagram for 3D, and determine the line free energy in 2D and the height of the nucleation barrier in 2D and 3D for homogeneous and heterogeneous nucleation by solving the respective Euler-Lagrange (EL) equations. We demonstrate that, in the PFC model, the body-centered cubic (bcc), the face-centered cubic (fcc), and the hexagonal close-packed structures (hcp) compete, while the simple cubic structure is unstable, and that phase preference can be tuned by changing the model parameters: close to the critical point the bcc structure is stable, while far from the critical point the fcc prevails, with an hcp stability domain in between. We note that with increasing distance from the critical point the equilibrium shapes vary from the sphere to specific faceted shapes: rhombic dodecahedron (bcc), truncated octahedron (fcc), and hexagonal prism (hcp). Solving the equation of motion of the PFC model supplied with conserved noise, solidification starts with the nucleation of an amorphous precursor phase, into which the stable crystalline phase nucleates. The growth rate is found to be time dependent and anisotropic; this anisotropy depends on the driving force. We show that due to the diffusion-controlled growth mechanism, which is especially relevant for crystal aggregation in colloidal systems, dendritic growth structures evolve in large-scale isothermal single-component PFC simulations. An oscillatory effective pair potential resembling those for model glass formers has been evaluated from structural data of the amorphous phase obtained by instantaneous quenching. Finally, we present results for eutectic solidification in a binary PFC model. PMID:21386517

  16. Partial clustering prevents global crystallization in a binary 2D colloidal glass former.

    PubMed

    Ebert, F; Maret, G; Keim, P

    2009-07-01

    A mixture of two types of super-paramagnetic colloidal particles with long-range dipolar interaction is confined by gravity to the flat interface of a hanging water droplet. The particles are observed by video microscopy and the dipolar interaction strength is controlled via an external magnetic field. The system is a model system to study the glass transition in 2D, and it exhibits partial clustering of the small particles (N. Hoffmann et al., Phys. Rev. Lett. 97, 078301 (2006)). This clustering is strongly dependent on the relative concentration [Formula: see text] of big and small particles. However, changing the interaction strength [Formula: see text] reveals that the clustering does not depend on the interaction strength. The partial clustering scenario is quantified using Minkowski functionals and partial structure factors. Evidence that partial clustering prevents global crystallization is discussed.

  17. 2D photonic crystals on the Archimedean lattices (tribute to Johannes Kepler (1571 1630))

    NASA Astrophysics Data System (ADS)

    Gajić, R.; class="cross-out">D. Jovanović,

    2008-03-01

    Results of our research on 2D Archemedean lattice photonic crystals are presented. This involves the calculations of the band structures, band-gap maps, equifrequency contours and FDTD simulations of electromagnetic propagation through the structures as well as an experimental verification of negative refraction at microwaves. The band-gap dependence on dielectric contrast is established both for dielectric rods in air and air-holes in dielectric materials. A special emphasis is placed on possibilities of negative refraction and left-handedness in these structures. Together with the familiar Archimedean lattices like square, triangular, honeycomb and Kagome' ones, we consider also, the less known, (3 2, 4, 3, 4) (ladybug) and (3, 4, 6, 4) (honeycomb-ring) structures.

  18. Influence of lattice defects on the ferromagnetic resonance behaviour of 2D magnonic crystals

    PubMed Central

    Manzin, Alessandra; Barrera, Gabriele; Celegato, Federica; Coïsson, Marco; Tiberto, Paola

    2016-01-01

    This paper studies, from a modelling point of view, the influence of randomly distributed lattice defects (non-patterned areas and variable hole size) on the ferromagnetic resonance behaviour and spin wave mode profiles of 2D magnonic crystals based on Ni80Fe20 antidot arrays with hexagonal lattice. A reference sample is first defined via the comparison of experimental and simulated hysteresis loops and magnetoresistive curves of patterned films, prepared by self-assembly of polystyrene nanospheres. Second, a parametric analysis of the dynamic response is performed, investigating how edge, quasi-uniform and localized modes are affected by alterations of the lattice geometry and bias field amplitude. Finally, some results about the possible use of magnetic antidot arrays in frequency-based sensors for magnetic bead detection are presented, highlighting the need for an accurate control of microstructural features. PMID:26911336

  19. Nonlinear Raman-Nath diffraction of femtosecond laser pulses in a 2D nonlinear photonic crystal.

    PubMed

    Vyunishev, A M; Arkhipkin, V G; Slabko, V V; Baturin, I S; Akhmatkhanov, A R; Shur, V Ya; Chirkin, A S

    2015-09-01

    We study second-harmonic generation (SHG) of femtosecond laser pulses in a rectangular two-dimensional nonlinear photonic crystal (NLPC). Multiple SH beams were observed in the vicinity of the propagation direction of the fundamental beam. It has been verified that the angular positions of these beams obey the conditions of nonlinear Raman-Nath diffraction (NRND). The measured SH spectra of specific NRND orders consist of narrow peaks that experience a high-frequency spectral shift as the order grows. We derive an analytical expression for the process studied and find the theoretical results to be in good agreement with the experimental data. We estimate the enhancement factor of nonlinear Raman-Nath diffraction in 2D NLPC to be 70. PMID:26368697

  20. High-Q side-coupled semi-2D-photonic crystal cavity

    NASA Astrophysics Data System (ADS)

    Zhang, Jianhao; Liu, Weixi; Shi, Yaocheng; He, Sailing

    2016-05-01

    High-Q semi-2D-photonic crystal cavities with a tapered edge and side-coupled bus waveguide are demonstrated. With a quadratic design, the unloaded cavity presents a theoretical ultrahigh quality factor up to 6.7 × 107 for the condition that there are mere 34 holes in the propagated direction, which is pretty close to the 2D and 1D counterpart. Combined with a side-coupled bus waveguide, an all-pass-type cavity with a loaded quality factor (Q) of over 2.4 × 104 and an extinction ratio over 10 dB are experimentally demonstrated. An experimental loaded Q up to 1.1 × 105 are also achieved by tuning the coupling between the cavity and the bus waveguide, which is much larger than any reported surface-mode cavity. This cavity is quite suitable for sensors, filters and especially optomechanical devices thanks to the mechanical stability of the cavity and flexibility of the bus waveguide.

  1. High-Q side-coupled semi-2D-photonic crystal cavity

    PubMed Central

    Zhang, Jianhao; Liu, Weixi; Shi, Yaocheng; He, Sailing

    2016-01-01

    High-Q semi-2D-photonic crystal cavities with a tapered edge and side-coupled bus waveguide are demonstrated. With a quadratic design, the unloaded cavity presents a theoretical ultrahigh quality factor up to 6.7 × 107 for the condition that there are mere 34 holes in the propagated direction, which is pretty close to the 2D and 1D counterpart. Combined with a side-coupled bus waveguide, an all-pass-type cavity with a loaded quality factor (Q) of over 2.4 × 104 and an extinction ratio over 10 dB are experimentally demonstrated. An experimental loaded Q up to 1.1 × 105 are also achieved by tuning the coupling between the cavity and the bus waveguide, which is much larger than any reported surface-mode cavity. This cavity is quite suitable for sensors, filters and especially optomechanical devices thanks to the mechanical stability of the cavity and flexibility of the bus waveguide. PMID:27194203

  2. High-Q side-coupled semi-2D-photonic crystal cavity.

    PubMed

    Zhang, Jianhao; Liu, Weixi; Shi, Yaocheng; He, Sailing

    2016-05-19

    High-Q semi-2D-photonic crystal cavities with a tapered edge and side-coupled bus waveguide are demonstrated. With a quadratic design, the unloaded cavity presents a theoretical ultrahigh quality factor up to 6.7 × 10(7) for the condition that there are mere 34 holes in the propagated direction, which is pretty close to the 2D and 1D counterpart. Combined with a side-coupled bus waveguide, an all-pass-type cavity with a loaded quality factor (Q) of over 2.4 × 10(4) and an extinction ratio over 10 dB are experimentally demonstrated. An experimental loaded Q up to 1.1 × 10(5) are also achieved by tuning the coupling between the cavity and the bus waveguide, which is much larger than any reported surface-mode cavity. This cavity is quite suitable for sensors, filters and especially optomechanical devices thanks to the mechanical stability of the cavity and flexibility of the bus waveguide.

  3. The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics.

    PubMed

    Fanfrlík, Jindřich; Přáda, Adam; Padělková, Zdeňka; Pecina, Adam; Macháček, Jan; Lepšík, Martin; Holub, Josef; Růžička, Aleš; Hnyk, Drahomír; Hobza, Pavel

    2014-09-15

    The chalcogen bond is a nonclassical σ-hole-based noncovalent interaction with emerging applications in medicinal chemistry and material science. It is found in organic compounds, including 2D aromatics, but has so far never been observed in 3D aromatic inorganic boron hydrides. Thiaboranes, harboring a sulfur heteroatom in the icosahedral cage, are candidates for the formation of chalcogen bonds. The phenyl-substituted thiaborane, synthesized and crystalized in this study, forms sulfur⋅⋅⋅π type chalcogen bonds. Quantum chemical analysis revealed that these interactions are considerably stronger than both in their organic counterparts and in the known halogen bond. The reason is the existence of a highly positive σ-hole on the positively charged sulfur atom. This discovery expands the possibilities of applying substituted boron clusters in crystal engineering and drug design.

  4. Determining ice water content from 2D crystal images in convective cloud systems

    NASA Astrophysics Data System (ADS)

    Leroy, Delphine; Coutris, Pierre; Fontaine, Emmanuel; Schwarzenboeck, Alfons; Strapp, J. Walter

    2016-04-01

    Cloud microphysical in-situ instrumentation measures bulk parameters like total water content (TWC) and/or derives particle size distributions (PSD) (utilizing optical spectrometers and optical array probes (OAP)). The goal of this work is to introduce a comprehensive methodology to compute TWC from OAP measurements, based on the dataset collected during recent HAIC (High Altitude Ice Crystals)/HIWC (High Ice Water Content) field campaigns. Indeed, the HAIC/HIWC field campaigns in Darwin (2014) and Cayenne (2015) provide a unique opportunity to explore the complex relationship between cloud particle mass and size in ice crystal environments. Numerous mesoscale convective systems (MCSs) were sampled with the French Falcon 20 research aircraft at different temperature levels from -10°C up to 50°C. The aircraft instrumentation included an IKP-2 (isokinetic probe) to get reliable measurements of TWC and the optical array probes 2D-S and PIP recording images over the entire ice crystal size range. Based on the known principle relating crystal mass and size with a power law (m=α•Dβ), Fontaine et al. (2014) performed extended 3D crystal simulations and thereby demonstrated that it is possible to estimate the value of the exponent β from OAP data, by analyzing the surface-size relationship for the 2D images as a function of time. Leroy et al. (2015) proposed an extended version of this method that produces estimates of β from the analysis of both the surface-size and perimeter-size relationships. Knowing the value of β, α then is deduced from the simultaneous IKP-2 TWC measurements for the entire HAIC/HIWC dataset. The statistical analysis of α and β values for the HAIC/HIWC dataset firstly shows that α is closely linked to β and that this link changes with temperature. From these trends, a generalized parameterization for α is proposed. Finally, the comparison with the initial IKP-2 measurements demonstrates that the method is able to predict TWC values

  5. Hydrothermal Synthesis, Crystal Structure and Electrochemical Behavior of 2d Hybrid Coordination Polymer

    NASA Astrophysics Data System (ADS)

    Fan, Weiqiang; Zhu, Lin; Shi, Weidong; Chen, Fuxiao; Bai, Hongye; Song, Shuyan; Yan, Yongsheng

    2013-06-01

    A novel metal-organic coordination polymer [Cu(phen)(L)0.5(H2O)]n (H4L = (N,N‧-5,5‧-bis(isophthalic acid)-p-xylylenediamine, and phen = 1,10-phenanthroline) has been hydrothermally synthesized and characterized by elemental analysis, IR, TGA, and single-crystal X-ray diffraction. The crystallographic data show that the title compound crystallizes in monoclinic space group P21/n with a = 10.682(2), b = 15.682(3), c = 11.909(2) Å, β = 91.39(3)°, V = 1994.3(7) Å3, C24H17CuN3O5, Mr = 490.95, Dc = 1.635 g/cm3, F(000) = 1004, Z = 4, μ(MoKα) = 1.141 mm-1, the final R = 0.0418 and wR = 0.0983 for 3578 observed reflections (I > 2σ(I)). The structural analyses reveal that the title compound exhibits shows a 2D layer structure, which are further linked by hydrogen bonding interactions to form a three-dimensional supramolecular network. In addition, the thermal stability and electrochemical behavior of title compound has been studied. CCDC: 900413.

  6. 2D photonic crystal complete band gap search using a cyclic cellular automaton refination

    NASA Astrophysics Data System (ADS)

    González-García, R.; Castañón, G.; Hernández-Figueroa, H. E.

    2014-11-01

    We present a refination method based on a cyclic cellular automaton (CCA) that simulates a crystallization-like process, aided with a heuristic evolutionary method called differential evolution (DE) used to perform an ordered search of full photonic band gaps (FPBGs) in a 2D photonic crystal (PC). The solution is proposed as a combinatorial optimization of the elements in a binary array. These elements represent the existence or absence of a dielectric material surrounded by air, thus representing a general geometry whose search space is defined by the number of elements in such array. A block-iterative frequency-domain method was used to compute the FPBGs on a PC, when present. DE has proved to be useful in combinatorial problems and we also present an implementation feature that takes advantage of the periodic nature of PCs to enhance the convergence of this algorithm. Finally, we used this methodology to find a PC structure with a 19% bandgap-to-midgap ratio without requiring previous information of suboptimal configurations and we made a statistical study of how it is affected by disorder in the borders of the structure compared with a previous work that uses a genetic algorithm.

  7. Strain-engineered diffusive atomic switching in two-dimensional crystals

    NASA Astrophysics Data System (ADS)

    Kalikka, Janne; Zhou, Xilin; Dilcher, Eric; Wall, Simon; Li, Ju; Simpson, Robert E.

    2016-06-01

    Strain engineering is an emerging route for tuning the bandgap, carrier mobility, chemical reactivity and diffusivity of materials. Here we show how strain can be used to control atomic diffusion in van der Waals heterostructures of two-dimensional (2D) crystals. We use strain to increase the diffusivity of Ge and Te atoms that are confined to 5 Å thick 2D planes within an Sb2Te3-GeTe van der Waals superlattice. The number of quintuple Sb2Te3 2D crystal layers dictates the strain in the GeTe layers and consequently its diffusive atomic disordering. By identifying four critical rules for the superlattice configuration we lay the foundation for a generalizable approach to the design of switchable van der Waals heterostructures. As Sb2Te3-GeTe is a topological insulator, we envision these rules enabling methods to control spin and topological properties of materials in reversible and energy efficient ways.

  8. Spontaneous Crystallization of Light and Ultracold Atoms

    NASA Astrophysics Data System (ADS)

    Ostermann, S.; Piazza, F.; Ritsch, H.

    2016-04-01

    Coherent scattering of light from ultracold atoms involves an exchange of energy and momentum introducing a wealth of nonlinear dynamical phenomena. As a prominent example, particles can spontaneously form stationary periodic configurations that simultaneously maximize the light scattering and minimize the atomic potential energy in the emerging optical lattice. Such self-ordering effects resulting in periodic lattices via bimodal symmetry breaking have been experimentally observed with cold gases and Bose-Einstein condensates (BECs) inside an optical resonator. Here, we study a new regime of periodic pattern formation for an atomic BEC in free space, driven by far off-resonant counterpropagating and noninterfering lasers of orthogonal polarization. In contrast to previous works, no spatial light modes are preselected by any boundary conditions and the transition from homogeneous to periodic order amounts to a crystallization of both light and ultracold atoms breaking a continuous translational symmetry. In the crystallized state the BEC acquires a phase similar to a supersolid with an emergent intrinsic length scale whereas the light field forms an optical lattice allowing phononic excitations via collective backscattering, which are gapped due to the infinte-range interactions. The system we study constitutes a novel configuration allowing the simulation of synthetic solid-state systems with ultracold atoms including long-range phonon dynamics.

  9. High contrast all-optical logic gates based on 2D nonlinear photonic crystal

    NASA Astrophysics Data System (ADS)

    Mohebbi, Zahra; Nozhat, Najmeh; Emami, Farzin

    2015-11-01

    We have proposed the all optical XOR, XNOR, NAND and NOT logic gates based on two-dimensional (2D) photonic crystals (PCs). In all structures the nonlinear Kerr effect has been used. The gates function is based on the destructive interference of the input signals. The phase difference between the input signals has been caused by the different signal travelling paths. To demonstrate the performance of the XNOR, NOT, and NAND gates a control port has been added to the structure. The gates have been operated at the frequency of 0.341(c/a) where 'a' and 'c' are the lattice constant and the speed of light in vacuum, respectively. Due to the maximum required input power of P0 = 277 (mW /μm2) for the XOR, NOT, and XNOR gates and P0 = 554 (mW /μm2) for the NAND gates, and the high contrast ratio of at least 20 dB between the ON and OFF states, these logic gates are applicable for real time communications. Simulations are based on the finite-difference time-domain (FDTD) numerical method.

  10. Analytical description of 2D magnetic Freedericksz transition in a rectangular cell of a nematic liquid crystal.

    PubMed

    Burylov, S V; Zakhlevnykh, A N

    2016-06-01

    We study the Freedericksz transition induced by a magnetic field in a rectangular cell filled with a nematic liquid crystal. In the initial state the director of the nematic liquid crystal is uniformly aligned in the cross section plane of the cell with rigid anchoring of the director at cell walls: planar on the top and bottom walls, and homeotropic on the left and right ones. The magnetic field is directed perpendicular to the cell cross section plane. We consider two-dimensional (2D) orientational deformations of the nematic liquid crystal in the rectangular cell and determine the critical value of the Freedericksz transition field above which these orientational deformations occur. The 2D expression for the director alignment profile above the threshold of Freedericksz transition is analytically found and the profile shapes as functions of cell sizes, values of the Frank elastic constants of the nematic liquid crystal and the magnetic field are studied. PMID:27349554

  11. Fabrication of crystals from single metal atoms

    PubMed Central

    Barry, Nicolas P. E.; Pitto-Barry, Anaïs; Sanchez, Ana M.; Dove, Andrew P.; Procter, Richard J.; Soldevila-Barreda, Joan J.; Kirby, Nigel; Hands-Portman, Ian; Smith, Corinne J.; O’Reilly, Rachel K.; Beanland, Richard; Sadler, Peter J.

    2014-01-01

    Metal nanocrystals offer new concepts for the design of nanodevices with a range of potential applications. Currently the formation of metal nanocrystals cannot be controlled at the level of individual atoms. Here we describe a new general method for the fabrication of multi-heteroatom-doped graphitic matrices decorated with very small, ångström-sized, three-dimensional (3D)-metal crystals of defined size. We irradiate boron-rich precious-metal-encapsulated self-spreading polymer micelles with electrons and produce, in real time, a doped graphitic support on which individual osmium atoms hop and migrate to form 3D-nanocrystals, as small as 15 Å in diameter, within 1 h. Crystal growth can be observed, quantified and controlled in real time. We also synthesize the first examples of mixed ruthenium–osmium 3D-nanocrystals. This technology not only allows the production of ångström-sized homo- and hetero-crystals, but also provides new experimental insight into the dynamics of nanocrystals and pathways for their assembly from single atoms. PMID:24861089

  12. Fabrication of crystals from single metal atoms.

    PubMed

    Barry, Nicolas P E; Pitto-Barry, Anaïs; Sanchez, Ana M; Dove, Andrew P; Procter, Richard J; Soldevila-Barreda, Joan J; Kirby, Nigel; Hands-Portman, Ian; Smith, Corinne J; O'Reilly, Rachel K; Beanland, Richard; Sadler, Peter J

    2014-01-01

    Metal nanocrystals offer new concepts for the design of nanodevices with a range of potential applications. Currently the formation of metal nanocrystals cannot be controlled at the level of individual atoms. Here we describe a new general method for the fabrication of multi-heteroatom-doped graphitic matrices decorated with very small, ångström-sized, three-dimensional (3D)-metal crystals of defined size. We irradiate boron-rich precious-metal-encapsulated self-spreading polymer micelles with electrons and produce, in real time, a doped graphitic support on which individual osmium atoms hop and migrate to form 3D-nanocrystals, as small as 15 Å in diameter, within 1 h. Crystal growth can be observed, quantified and controlled in real time. We also synthesize the first examples of mixed ruthenium-osmium 3D-nanocrystals. This technology not only allows the production of ångström-sized homo- and hetero-crystals, but also provides new experimental insight into the dynamics of nanocrystals and pathways for their assembly from single atoms.

  13. Atomic thin titania nanosheet-coupled reduced graphene oxide 2D heterostructures for enhanced photocatalytic activity and fast lithium storage

    NASA Astrophysics Data System (ADS)

    Li, Dong Jun; Huang, Zhegang; Hwang, Tae Hoon; Narayan, Rekha; Choi, Jang Wook; Kim, Sang Ouk

    2016-03-01

    Realizing practical high performance materials and devices using the properties of 2D materials is of key research interest in the materials science field. In particular, building well-defined heterostructures using more than two different 2D components in a rational way is highly desirable. In this paper, a 2D heterostructure consisting of atomic thin titania nanosheets densely grown on reduced graphene oxide surface is successfully prepared through incorporating polymer functionalized graphene oxide into the novel TiO2 nanosheets synthesis scheme. As a result of the synergistic combination of a highly accessible surface area and abundant interface, which can modulate the physicochemical properties, the resultant heterostructure can be used in high efficiency visible light photocatalysis as well as fast energy storage with a long lifecycle. [Figure not available: see fulltext.

  14. Atomic-scale insights into 1D and 2D nano-materials

    NASA Astrophysics Data System (ADS)

    Bangert, U.; Pierce, W.; Boothroyd, C. B.; Migliorato, M.; Pan, C.-T.; Harvey, A. J.; Kepatsoglou, D. M.; Ramasse, Q. M.

    2015-10-01

    Atomic resolution imaging and narrow-energy spread spectroscopy in aberration corrected (scanning) transmission electron microscopes, in combination with DFT modelling has made it possible to uncover atomic-scale morphology, defect constellations, lattice impurities and ad-atoms in nano-materials, as well as revealing their influence on the surrounding bandstructure. Using atomic-scale imaging, EEL spectroscopy and EFTEM, we address issues beyond the more common investigations of their atomic lattice structure. We focus on the demonstration of (i) ripples in graphene and on effects of (ii) metal ad-atoms as well as of (iii) controllably introduced impurities -via low energy ion implantation- in both, graphene and carbon nanotubes, on the electronic band structure. We demonstrate the creation of a new feature with collective charge carrier behaviour (plasmon) in the UV/vis range in graphene and carbon nanotubes via EEL spectrum imaging and EFTEM, and support this with dielectric theory modelling.

  15. Crystallization of a dilute atomic dipolar condensate

    NASA Astrophysics Data System (ADS)

    Bisset, Russell; Blakie, Blair

    2016-05-01

    A recent experiment found that a dilute BEC of highly-magnetic dysprosium atoms may spontaneously break up into a crystal of droplets, a process reminiscent of the Rosensweig instability [ArXiv:1508.05007]. We dynamically simulate this scenario and find that the standard dipolar Gross-Pitaevskii equation (GPE) cannot explain such a droplet crystal. Indeed, the GPE predicts too much heating during the violent droplet formation, and a droplet lifetime that is much shorter than observed in the experiment. We investigate the requisite properties of the unknown stabilization mechanism, and find that an effective repulsive interaction with a higher order density dependence than the usual two-body interactions is required to quantitatively reproduce the experimental results.

  16. Probing Magnetism in 2D Molecular Networks after in Situ Metalation by Transition Metal Atoms.

    PubMed

    Schouteden, K; Ivanova, Ts; Li, Z; Iancu, V; Janssens, E; Van Haesendonck, C

    2015-03-19

    Metalated molecules are the ideal building blocks for the bottom-up fabrication of, e.g., two-dimensional arrays of magnetic particles for spintronics applications. Compared to chemical synthesis, metalation after network formation by an atom beam can yield a higher degree of control and flexibility and allows for mixing of different types of magnetic atoms. We report on successful metalation of tetrapyridyl-porphyrins (TPyP) by Co and Cr atoms, as demonstrated by scanning tunneling microscopy experiments. For the metalation, large periodic networks formed by the TPyP molecules on a Ag(111) substrate are exposed in situ to an atom beam. Voltage-induced dehydrogenation experiments support the conclusion that the porphyrin macrocycle of the TPyP molecule incorporates one transition metal atom. The newly synthesized Co-TPyP and Cr-TPyP complexes exhibit striking differences in their electronic behavior, leading to a magnetic character for Cr-TPyP only as evidenced by Kondo resonance measurements.

  17. Enhanced Optical Cross Section via Collective Coupling of Atomic Dipoles in a 2D Array

    NASA Astrophysics Data System (ADS)

    Bettles, Robert J.; Gardiner, Simon A.; Adams, Charles S.

    2016-03-01

    Enhancing the optical cross section is an enticing goal in light-matter interactions, due to its fundamental role in quantum and nonlinear optics. Here, we show how dipolar interactions can suppress off-axis scattering in a two-dimensional atomic array, leading to a subradiant collective mode where the optical cross section is enhanced by almost an order of magnitude. As a consequence, it is possible to attain an optical depth which implies high-fidelity extinction, from a monolayer. Using realistic experimental parameters, we also model how lattice vacancies and the atomic trapping depth affect the transmission, concluding that such high extinction should be possible, using current experimental techniques.

  18. Mechanisms of protein and virus crystal growth: An atomic force microscopy study of canavalin and STMV crystallization

    SciTech Connect

    Land, T.A.; De Yoreo, J.J.; Malkin, A.J.; Kutznesov, Yu.G.; McPherson, A.

    1996-05-01

    The evolution of surface morphology and step dynamics during growth of rhombohedral crystals of the protein canavalin and crystals of the cubic satellite tobacco mosaic virus (STMV) have been investigated for the first time by in situ atomic force microscopy. These two crystals were observed to grow by very different mechanisms. Growth of canavalin occurs on complex vicinal hillocks formed by multiple, independently acting screw dislocations. Small clusters were observed on the terraces. STMV on the other hand, was observed to grow by 2D nucleation of islands. No dislocations were found on the crystal. The results are used to determine the growth mechanisms and estimate the fundamental materials parameters. The images also illustrate the important mechanism of defect incorporation and provide insight to the processes that limit the growth rate and uniformity of these crystals.

  19. Hybrid platforms of graphane-graphene 2D structures: prototypes for atomically precise nanoelectronics.

    PubMed

    Mota, F de B; Rivelino, R; Medeiros, P V C; Mascarenhas, A J S; de Castilho, C M C

    2014-11-21

    First-principles calculations demonstrate that line/ribbon defects, resulting from a controlled dehydrogenation in graphane, lead to the formation of low-dimensional electron-rich tracks in a monolayer. The present simulations point out that hybrid graphane-graphene nanostructures exhibit important elements, greatly required for the fabrication of efficient electronic circuits at the atomic level. PMID:25285905

  20. Raman modes of MoS2 used as fingerprint of van der Waals interactions in 2-D crystal-based heterostructures.

    PubMed

    Zhou, Kai-Ge; Withers, Freddie; Cao, Yang; Hu, Sheng; Yu, Geliang; Casiraghi, Cinzia

    2014-10-28

    In this work, we use Raman spectroscopy as a nondestructive and rapid technique for probing the van der Waals (vdW) forces acting between two atomically thin crystals, where one is a transition metal dichalcogenide (TMDC). In this work, MoS2 is used as a Raman probe: we show that its two Raman-active phonon modes can provide information on the interaction between the two crystals. In particular, the in-plane vibration (E2g(1)) provides information on the in-plane strain, while the out-of-plane mode (A1g) gives evidence for the quality of the interfacial contact. We show that a vdW contact with MoS2 is characterized by a blue shift of +2 cm(-1) of the A1g peak. In the case of a MoS2/graphene heterostructure, the vdW contact is also characterized by a shift of +14 cm(-1) of the 2D peak of graphene. Our approach offers a very simple, nondestructive, and fast method to characterize the quality of the interface of heterostructures containing atomically thick TMDC crystals.

  1. Atomic density functional and diagram of structures in the phase field crystal model

    NASA Astrophysics Data System (ADS)

    Ankudinov, V. E.; Galenko, P. K.; Kropotin, N. V.; Krivilyov, M. D.

    2016-02-01

    The phase field crystal model provides a continual description of the atomic density over the diffusion time of reactions. We consider a homogeneous structure (liquid) and a perfect periodic crystal, which are constructed from the one-mode approximation of the phase field crystal model. A diagram of 2D structures is constructed from the analytic solutions of the model using atomic density functionals. The diagram predicts equilibrium atomic configurations for transitions from the metastable state and includes the domains of existence of homogeneous, triangular, and striped structures corresponding to a liquid, a body-centered cubic crystal, and a longitudinal cross section of cylindrical tubes. The method developed here is employed for constructing the diagram for the homogeneous liquid phase and the body-centered iron lattice. The expression for the free energy is derived analytically from density functional theory. The specific features of approximating the phase field crystal model are compared with the approximations and conclusions of the weak crystallization and 2D melting theories.

  2. Enhanced Optical Cross Section via Collective Coupling of Atomic Dipoles in a 2D Array.

    PubMed

    Bettles, Robert J; Gardiner, Simon A; Adams, Charles S

    2016-03-11

    Enhancing the optical cross section is an enticing goal in light-matter interactions, due to its fundamental role in quantum and nonlinear optics. Here, we show how dipolar interactions can suppress off-axis scattering in a two-dimensional atomic array, leading to a subradiant collective mode where the optical cross section is enhanced by almost an order of magnitude. As a consequence, it is possible to attain an optical depth which implies high-fidelity extinction, from a monolayer. Using realistic experimental parameters, we also model how lattice vacancies and the atomic trapping depth affect the transmission, concluding that such high extinction should be possible, using current experimental techniques. PMID:27015480

  3. PZIM: a method for similarity searching using atom environments and 2D alignment.

    PubMed

    Berglund, Anders E; Head, Richard D

    2010-10-25

    The advent of extensive small molecule databases has brought with it the problem of searching these repositories for entities with desired properties. A multitude of similarity-searching algorithms, based on different underlying methods, currently exist for this purpose. However, due to the somewhat nebulous definition of "similar", all such approaches maintain different strengths and weaknesses. Presented here is PZIM, a new approach fundamentally based on a description of the atom environment that includes multiple adjustable features allowing for searches to be tailored on the basis of the user definition of similarity. In addition to flexible atom environment size, PZIM allows for the use of an atom-substitution matrix to identify similar pharmacophoric recognition elements. Finally, PZIM produces 2-dimensional alignments of all compared molecules that pass a user-defined threshold for similarity. To determine the usefulness of the approach, PZIM was compared to seven other similarity-searching methods on nine data sets recently published. PZIM achieved a rank of first or second in the majority of cases tested and obtained the highest average rank score across all methods tested. These results demonstrate the effectiveness of the PZIM approach across diverse search conditions.

  4. Finite-size limitations on Quality factor of guided resonance modes in 2D photonic crystals.

    PubMed

    Grepstad, Jon Olav; Greve, Martin M; Holst, Bodil; Johansen, Ib-Rune; Solgaard, Olav; Sudbø, Aasmund

    2013-10-01

    High-Q guided resonance modes in two-dimensional photonic crystals, enable high field intensity in small volumes that can be exploited to realize high performance sensors. We show through simulations and experiments how the Q-factor of guided resonance modes varies with the size of the photonic crystal, and that this variation is due to loss caused by scattering of in-plane propagating modes at the lattice boundary and coupling of incident light to fully guided modes that exist in the homogeneous slab outside the lattice boundary. A photonic crystal with reflecting boundaries, realized by Bragg mirrors with a band gap for in-plane propagating modes, has been designed to suppress these edge effects. The new design represents a way around the fundamental limitation on Q-factors for guided resonances in finite photonic crystals. Results are presented for both simulated and fabricated structures.

  5. Effects of NKG2D haplotypes on the cell-surface expression of NKG2D protein on natural killer and CD8 T cells of peripheral blood among atomic-bomb survivors.

    PubMed

    Imai, Kazue; Hayashi, Tomonori; Yamaoka, Mika; Kajimura, Junko; Yoshida, Kengo; Kusunoki, Yoichiro; Nakachi, Kei

    2012-06-01

    NKG2D is a primary activating receptor that triggers cell-mediated cytotoxicity in NK cells against tumor and virus-infected cells. We previously identified the NKG2D haplotypes in the natural killer gene complex region on chromosome 12p. Two major haplotype alleles, LNK1 and HNK1, were closely related to low and high natural cytotoxic activity phenotypes, respectively. Furthermore, the haplotype of HNK1/HNK1 has revealed a decreased risk of cancer compared with LNK1/LNK1. In the present study, using flow cytometry, we evaluated the functional effects of NKG2D haplotypes and five htSNPs in terms of the cell-surface expression of NKG2D protein on NK and CD8 T cells of peripheral blood among 732 atomic-bomb survivors. NKG2D expression on NK cells showed significant increases, in the order of LNK1/LNK1, LNK1/HNK1 and HNK1/HNK1 haplotypes (p for trend=0.003), or with major homozygous, heterozygous, and minor homozygous genotypes for individual htSNPs (p for trend=0.02-0.003). The same trend was observed for NKG2D expression on CD8 T cells. Our findings indicate that the NKG2D haplotypes are associated with the expression levels of NKG2D protein on NK and CD8 T cells, resulting in inter-individual variations in human cytotoxic response.

  6. Effects of NKG2D haplotypes on the cell-surface expression of NKG2D protein on natural killer and CD8 T cells of peripheral blood among atomic-bomb survivors.

    PubMed

    Imai, Kazue; Hayashi, Tomonori; Yamaoka, Mika; Kajimura, Junko; Yoshida, Kengo; Kusunoki, Yoichiro; Nakachi, Kei

    2012-06-01

    NKG2D is a primary activating receptor that triggers cell-mediated cytotoxicity in NK cells against tumor and virus-infected cells. We previously identified the NKG2D haplotypes in the natural killer gene complex region on chromosome 12p. Two major haplotype alleles, LNK1 and HNK1, were closely related to low and high natural cytotoxic activity phenotypes, respectively. Furthermore, the haplotype of HNK1/HNK1 has revealed a decreased risk of cancer compared with LNK1/LNK1. In the present study, using flow cytometry, we evaluated the functional effects of NKG2D haplotypes and five htSNPs in terms of the cell-surface expression of NKG2D protein on NK and CD8 T cells of peripheral blood among 732 atomic-bomb survivors. NKG2D expression on NK cells showed significant increases, in the order of LNK1/LNK1, LNK1/HNK1 and HNK1/HNK1 haplotypes (p for trend=0.003), or with major homozygous, heterozygous, and minor homozygous genotypes for individual htSNPs (p for trend=0.02-0.003). The same trend was observed for NKG2D expression on CD8 T cells. Our findings indicate that the NKG2D haplotypes are associated with the expression levels of NKG2D protein on NK and CD8 T cells, resulting in inter-individual variations in human cytotoxic response. PMID:22507622

  7. A Single-Material Logical Junction Based on 2D Crystal PdS2.

    PubMed

    Ghorbani-Asl, Mahdi; Kuc, Agnieszka; Miró, Pere; Heine, Thomas

    2016-02-01

    A single-material logical junction with negligible contact resistance is designed by exploiting quantum-confinement effects in 1T PdS2 . The metallic bilayer serves as electrodes for the semiconducting channel monolayer, avoiding contact resistance. Heat dissipation is then governed by tunnel loss, which becomes negligible at channel lengths larger than 2.45 nm. This value marks the integration limit for a conventional 2D transistor.

  8. A Single-Material Logical Junction Based on 2D Crystal PdS2.

    PubMed

    Ghorbani-Asl, Mahdi; Kuc, Agnieszka; Miró, Pere; Heine, Thomas

    2016-02-01

    A single-material logical junction with negligible contact resistance is designed by exploiting quantum-confinement effects in 1T PdS2 . The metallic bilayer serves as electrodes for the semiconducting channel monolayer, avoiding contact resistance. Heat dissipation is then governed by tunnel loss, which becomes negligible at channel lengths larger than 2.45 nm. This value marks the integration limit for a conventional 2D transistor. PMID:26632273

  9. Evaporative thinning: a facile synthesis method for high quality ultrathin layers of 2D crystals.

    PubMed

    Huang, Yi-Kai; Cain, Jeffrey D; Peng, Lintao; Hao, Shiqiang; Chasapis, Thomas; Kanatzidis, Mercouri G; Wolverton, Christopher; Grayson, Matthew; Dravid, Vinayak P

    2014-10-28

    The palette of two-dimensional materials has expanded beyond graphene in recent years to include the chalcogenides among other systems. However, there is a considerable paucity of methods for controlled synthesis of mono- and/or few-layer two-dimensional materials with desirable quality, reproducibility, and generality. Here we show a facile top-down synthesis approach for ultrathin layers of 2D materials down to monolayer. Our method is based on controlled evaporative thinning of initially large sheets, as deposited by vapor mass-transport. Rather than optimizing conditions for monolayer deposition, our approach makes use of selective evaporation of thick sheets to control the eventual thickness, down to a monolayer, a process which appears to be self-stopping. As a result, 2D sheets with high yield, high reproducibility, and excellent quality can be generated with large (>10 μm) and thin (∼ 1-2 nm) dimensions. Evaporative thinning promises to greatly reduce the difficulty involved in isolating large, mono- and few-layers of 2D materials for subsequent studies.

  10. Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy.

    PubMed

    Tu, Qing; Lange, Björn; Parlak, Zehra; Lopes, Joao Marcelo J; Blum, Volker; Zauscher, Stefan

    2016-07-26

    Interfaces and subsurface layers are critical for the performance of devices made of 2D materials and heterostructures. Facile, nondestructive, and quantitative ways to characterize the structure of atomically thin, layered materials are thus essential to ensure control of the resultant properties. Here, we show that contact-resonance atomic force microscopy-which is exquisitely sensitive to stiffness changes that arise from even a single atomic layer of a van der Waals-adhered material-is a powerful experimental tool to address this challenge. A combined density functional theory and continuum modeling approach is introduced that yields sub-surface-sensitive, nanomechanical fingerprints associated with specific, well-defined structure models of individual surface domains. Where such models are known, this information can be correlated with experimentally obtained contact-resonance frequency maps to reveal the (sub)surface structure of different domains on the sample. PMID:27263541

  11. Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy.

    PubMed

    Tu, Qing; Lange, Björn; Parlak, Zehra; Lopes, Joao Marcelo J; Blum, Volker; Zauscher, Stefan

    2016-07-26

    Interfaces and subsurface layers are critical for the performance of devices made of 2D materials and heterostructures. Facile, nondestructive, and quantitative ways to characterize the structure of atomically thin, layered materials are thus essential to ensure control of the resultant properties. Here, we show that contact-resonance atomic force microscopy-which is exquisitely sensitive to stiffness changes that arise from even a single atomic layer of a van der Waals-adhered material-is a powerful experimental tool to address this challenge. A combined density functional theory and continuum modeling approach is introduced that yields sub-surface-sensitive, nanomechanical fingerprints associated with specific, well-defined structure models of individual surface domains. Where such models are known, this information can be correlated with experimentally obtained contact-resonance frequency maps to reveal the (sub)surface structure of different domains on the sample.

  12. Determination of absolute configuration using heavy atom based co-crystallization method: Halogen atom effects

    NASA Astrophysics Data System (ADS)

    Wang, Jian-Rong; Fan, Xiaowu; Ding, Qiaoce; Mei, Xuefeng

    2016-09-01

    Heavy atom (chloride, bromide, and iodide) based co-crystals for determination of absolute configuration (AC) for chiral molecules were synthesized and evaluated. Co-crystals of cholestanol and L-ascorbic acid were analysed and the effects and potential benefits of varying the heavy atom are discussed. Changing the halogen atoms (chloride, bromide, or iodide) affects the co-crystal formation, X-ray absorption, and anomalous dispersion, and hence the ability to determine AC.

  13. William Barlow and the Determination of Atomic Arrangement in Crystals.

    PubMed

    Mauskopf, Seymour H

    2015-04-01

    William Barlow (1845-1934) was an important if unconventional scientist, known for having developed the 'closest-packing' atomic models of crystal structure. He resumed an early nineteenth-century tradition of utilizing crystallographical and chemical data to determine atomic arrangements in crystals. This essay recounts Barlow's career and scientific activity in three parts: (a) His place in the tradition of determining atomic arrangement in context of this earlier tradition and of contemporaneous developments of crystallography and chemistry, (b) his unconventional career, and (c) the 'success' of his program to determine atomic arrangements in crystals and its influence on the work of William Lawrence Bragg.

  14. Monitoring Morphological Changes in 2D Monolayer Semiconductors Using Atom-Thick Plasmonic Nanocavities

    PubMed Central

    2015-01-01

    Nanometer-sized gaps between plasmonically coupled adjacent metal nanoparticles enclose extremely localized optical fields, which are strongly enhanced. This enables the dynamic investigation of nanoscopic amounts of material in the gap using optical interrogation. Here we use impinging light to directly tune the optical resonances inside the plasmonic nanocavity formed between single gold nanoparticles and a gold surface, filled with only yoctograms of semiconductor. The gold faces are separated by either monolayers of molybdenum disulfide (MoS2) or two-unit-cell thick cadmium selenide (CdSe) nanoplatelets. This extreme confinement produces modes with 100-fold compressed wavelength, which are exquisitely sensitive to morphology. Infrared scattering spectroscopy reveals how such nanoparticle-on-mirror modes directly trace atomic-scale changes in real time. Instabilities observed in the facets are crucial for applications such as heat-assisted magnetic recording that demand long-lifetime nanoscale plasmonic structures, but the spectral sensitivity also allows directly tracking photochemical reactions in these 2-dimensional solids. PMID:25495220

  15. Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals.

    PubMed

    Katz, G; Zybin, S; Goddard, W A; Zeiri, Y; Kosloff, R

    2014-03-01

    A direct molecular dynamics simulation of the THz spectrum of a molecular crystal is presented. A time-dependent electric field is added to a molecular dynamics simulation of a crystal slab. The absorption spectrum is composed from the energy dissipated calculated from a series of applied pulses characterized by a carrier frequency. The spectrum of crystalline cyclotrimethylenetrinitramine (RDX) and triacetone triperoxide (TATP) were simulated with the ReaxFF force field. The proposed direct method avoids the linear response and harmonic approximations. A multidimensional extension of the spectroscopy is suggested and simulated based on the nonlinear response to a single polarized pulse of radiation in the perpendicular polarization direction. PMID:26274066

  16. Optical properties of GaAs 2D hexagonal and cubic photonic crystal

    SciTech Connect

    Arab, F. Assali, A.; Grain, R.; Kanouni, F.

    2015-03-30

    In this paper we present our theoretical study of 2D hexagonal and cubic rods GaAs in air, with plan wave expansion (PWE) and finite difference time domain (FDTD) by using BandSOLVE and FullWAVE of Rsoft photonic CAD package. In order to investigate the effect of symmetry and radius, we performed calculations of the band structures for both TM and TE polarization, contour and electromagnetic propagation and transmission spectra. Our calculations show that the hexagonal structure gives a largest band gaps compare to cubic one for a same filling factor.

  17. Second-harmonic generation in quaternary atomically thin layered AgInP2S6 crystals

    NASA Astrophysics Data System (ADS)

    Wang, Xingzhi; Du, Kezhao; Liu, Weiwei; Hu, Peng; Lu, Xin; Xu, Weigao; Kloc, Christian; Xiong, Qihua

    2016-09-01

    Nonlinear effects in two-dimensional (2D) atomic layered materials have attracted increasing interest. Here, we report the observation of optical second-harmonic generation (SHG) in two-dimensional atomically thin silver indium phosphorus sulfide (AgInP2S6) crystals, with odd layer thickness. The nonlinear signal facilitates the use of thickness-dependent SHG intensity to investigate the stacking type of this material, while the crystal-orientation dependent SHG intensity of the monolayer sample reveals the rotational symmetry of the AgInP2S6 lattice in plane. Our studies expand the 2D crystal family in nonlinear effect field, which opened considerable promise to the functionalities and potential applications of 2D materials.

  18. Recording different geometries of 2D hexagonal photonic crystals by choosing the phase between two-beam interference exposures.

    PubMed

    Menezes, J W; Cescato, L; de Carvalho, E J; Braga, E S

    2006-09-18

    2D hexagonal patterns can be generated by the superimposition of two or three fringe patterns that have been formed by two-wave interference and that have rotations of 60 degrees between them. Superimposing three exposures solves the problem of asymmetry in the cross section of structures, which is caused by double exposure. The resulting structure, however, depends on the phase shift of the third fringe pattern in relation to the previous two. We propose a method for controlling the phase shift, and we demonstrate that three different lattice geometries of hexagonal photonic crystals can be recorded when the phase is chosen.

  19. Dehydration induced 2D-to-3D crystal-to-crystal network re-assembly and ferromagnetism tuning within two chiral copper(II)-tartrate coordination polymers.

    PubMed

    Liu, Yen-Hsiang; Lee, Szu-Hsuan; Chiang, Jung-Chun; Chen, Po-Chen; Chien, Po-Hsiu; Yang, Chen-I

    2013-12-28

    The synthesis of two homochiral l-tartrate-copper(II) coordination polymers, [Cu2(C4H4O6)2(H2O)2·xH2O]n (1), and [Cu(C4H4O6)]n (2), under hydrothermal conditions, is reported. Compound 1 adopts a 2D layered network structure with a space group of P21, while compound 2 features a 3D network structure with a space group P21212. Interestingly, the 2D layered structure of compound 1 can undergo a crystal-to-crystal network reassembly, with the formation of the 3D network structure of compound 2 under dehydration conditions. Variable temperature and field magnetic studies reveal the existence of a distinct ferromagnetic interaction between Cu(2+) ions as the result of distinct syn-anti carboxylate bridging coordination modes.

  20. Reactions of State-Selected Atomic Oxygen Ions O(+)((4)S, (2)D, (2)P) with Methane.

    PubMed

    Cunha de Miranda, Barbara; Romanzin, Claire; Chefdeville, Simon; Vuitton, Véronique; Žabka, Jan; Polášek, Miroslav; Alcaraz, Christian

    2015-06-11

    An experimental study has been carried out on the reactions of state selected O(+)((4)S, (2)D, (2)P) ions with methane with the aims of characterizing the effects of both the parent ion internal energy and collision energy on the reaction dynamics and determining the fate of oxygen species in complex media, in particular the Titan ionosphere. Absolute cross sections and product velocity distributions have been determined for the reactions of (16)O(+) or (18)O(+) ions with CH4 or CD4 from thermal to 5 eV collision energies by using the guided ion beam (GIB) technique. Dissociative photoionization of O2 with vacuum ultraviolet (VUV) synchrotron radiation delivered by the DESIRS beamline at the SOLEIL storage ring and the threshold photoion photoelectron coincidence (TPEPICO) technique are used for the preparation of purely state-selected O(+)((4)S, (2)D, (2)P) ions. A complete inversion of the product branching ratio between CH4(+) and CH3(+) ions in favor of the latter is observed for excitation of O(+) ions from the (4)S ground state to either the (2)D or the (2)P metastable state. CH4(+) and CH3(+) ions, which are by far the major products for the reaction of ground state and excited states, are strongly backward scattered in the center of mass frame relative to O(+) parent ions. For the reaction of O(+)((4)S), CH3(+) production also rises with increasing collision energy but with much less efficiency than with O(+) excitation. We found that a mechanism of dissociative charge transfer, mediated by an initial charge transfer step, can account very well for all the observations, indicating that CH3(+) production is associated with the formation of H and O atoms (CH3(+) + H + O) rather than with OH formation by an hydride transfer process (CH3(+) + OH). Therefore, as the CH4(+) production by charge transfer is also associated with O atoms, the fate of oxygen species in these reactions is essentially the O production, except for the reaction of O(+)((4)S), which also

  1. Reactions of State-Selected Atomic Oxygen Ions O(+)((4)S, (2)D, (2)P) with Methane.

    PubMed

    Cunha de Miranda, Barbara; Romanzin, Claire; Chefdeville, Simon; Vuitton, Véronique; Žabka, Jan; Polášek, Miroslav; Alcaraz, Christian

    2015-06-11

    An experimental study has been carried out on the reactions of state selected O(+)((4)S, (2)D, (2)P) ions with methane with the aims of characterizing the effects of both the parent ion internal energy and collision energy on the reaction dynamics and determining the fate of oxygen species in complex media, in particular the Titan ionosphere. Absolute cross sections and product velocity distributions have been determined for the reactions of (16)O(+) or (18)O(+) ions with CH4 or CD4 from thermal to 5 eV collision energies by using the guided ion beam (GIB) technique. Dissociative photoionization of O2 with vacuum ultraviolet (VUV) synchrotron radiation delivered by the DESIRS beamline at the SOLEIL storage ring and the threshold photoion photoelectron coincidence (TPEPICO) technique are used for the preparation of purely state-selected O(+)((4)S, (2)D, (2)P) ions. A complete inversion of the product branching ratio between CH4(+) and CH3(+) ions in favor of the latter is observed for excitation of O(+) ions from the (4)S ground state to either the (2)D or the (2)P metastable state. CH4(+) and CH3(+) ions, which are by far the major products for the reaction of ground state and excited states, are strongly backward scattered in the center of mass frame relative to O(+) parent ions. For the reaction of O(+)((4)S), CH3(+) production also rises with increasing collision energy but with much less efficiency than with O(+) excitation. We found that a mechanism of dissociative charge transfer, mediated by an initial charge transfer step, can account very well for all the observations, indicating that CH3(+) production is associated with the formation of H and O atoms (CH3(+) + H + O) rather than with OH formation by an hydride transfer process (CH3(+) + OH). Therefore, as the CH4(+) production by charge transfer is also associated with O atoms, the fate of oxygen species in these reactions is essentially the O production, except for the reaction of O(+)((4)S), which also

  2. Two-dimensional crystal melting and D4-D2-D0 on toric Calabi-Yau singularities

    NASA Astrophysics Data System (ADS)

    Nishinaka, Takahiro; Yamaguchi, Satoshi; Yoshida, Yutaka

    2014-05-01

    We construct a two-dimensional crystal melting model which reproduces the BPS index of D2-D0 states bound to a non-compact D4-brane on an arbitrary toric CalabiYau singularity. The crystalline structure depends on the toric divisor wrapped by the D4-brane. The molten crystals are in one-to-one correspondence with the torus fixed points of the moduli space of the quiver gauge theory on D-branes. The F- and D-term constraints of the gauge theory are regarded as a generalization of the ADHM constraints on instantons. We also show in several examples that our model is consistent with the wall-crossing formula for the BPS index.

  3. Characterization of the bistable wideband optical filter on the basis of nonlinear 2D photonic crystal

    SciTech Connect

    Guryev, I. V. Sukhoivanov, I. A. Andrade Lucio, J. A. Manzano, O. Ibarra Rodriguez, E. Vargaz Gonzales, D. Claudio Chavez, R. I. Mata Gurieva, N. S.

    2014-05-15

    In our work, we investigated the wideband optical filter on the basis of nonlinear photonic crystal. The all-optical flip-flop using ultra-short pulses with duration lower than 200 fs is obtained in such filters. Here we pay special attention to the stability problem of the nonlinear element. To investigate this problem, the temporal response demonstrating the flip-flop have been computed within the certain range of the wavelengths as well as at different input power.

  4. Waves in periodic media: Fourier analysis shortcuts and physical insights, case of 2D phononic crystals

    NASA Astrophysics Data System (ADS)

    Dupont, S.; Gazalet, J.; Kastelik, J. C.

    2014-03-01

    Phononic crystal is a structured media with periodic modulation of its physical properties that influences the propagation of elastic waves and leads to a peculiar behaviour, for instance the phononic band gap effect by which elastic waves cannot propagate in certain frequency ranges. The formulation of the problem leads to a second order partial differential equation with periodic coefficients; different methods exist to determine the structure of the eigenmodes propagating in the material, both in the real or Fourier domain. Brillouin explains the periodicity of the band structure as a direct result of the discretization of the crystal in the real domain. Extending the Brillouin vision, we introduce digital signal processing tools developed in the frame of distribution functions theory. These tools associate physical meaning to mathematical expressions and reveal the correspondence between real and Fourier domains whatever is the physical domain under consideration. We present an illustrative practical example concerning two dimensions phononic crystals and highlight the appreciable shortcuts brought by the method and the benefits for physical interpretation.

  5. Pure & crystallized 2D Boron Nitride sheets synthesized via a novel process coupling both PDCs and SPS methods

    NASA Astrophysics Data System (ADS)

    Yuan, Sheng; Linas, Sébastien; Journet, Catherine; Steyer, Philippe; Garnier, Vincent; Bonnefont, Guillaume; Brioude, Arnaud; Toury, Bérangère

    2016-02-01

    Within the context of emergent researches linked to graphene, it is well known that h-BN nanosheets (BNNSs), also referred as 2D BN, are considered as the best candidate for replacing SiO2 as dielectric support or capping layers for graphene. As a consequence, the development of a novel alternative source for highly crystallized h-BN crystals, suitable for a further exfoliation, is a prime scientific issue. This paper proposes a promising approach to synthesize pure and well-crystallized h-BN flakes, which can be easily exfoliated into BNNSs. This new accessible production process represents a relevant alternative source of supply in response to the increasing need of high quality BNNSs. The synthesis strategy to prepare pure h-BN is based on a unique combination of the Polymer Derived Ceramics (PDCs) route with the Spark Plasma Sintering (SPS) process. Through a multi-scale chemical and structural investigation, it is clearly shown that obtained flakes are large (up to 30 μm), defect-free and well crystallized, which are key-characteristics for a subsequent exfoliation into relevant BNNSs.

  6. A meshfree local RBF collocation method for anti-plane transverse elastic wave propagation analysis in 2D phononic crystals

    NASA Astrophysics Data System (ADS)

    Zheng, Hui; Zhang, Chuanzeng; Wang, Yuesheng; Sladek, Jan; Sladek, Vladimir

    2016-01-01

    In this paper, a meshfree or meshless local radial basis function (RBF) collocation method is proposed to calculate the band structures of two-dimensional (2D) anti-plane transverse elastic waves in phononic crystals. Three new techniques are developed for calculating the normal derivative of the field quantity required by the treatment of the boundary conditions, which improve the stability of the local RBF collocation method significantly. The general form of the local RBF collocation method for a unit-cell with periodic boundary conditions is proposed, where the continuity conditions on the interface between the matrix and the scatterer are taken into account. The band structures or dispersion relations can be obtained by solving the eigenvalue problem and sweeping the boundary of the irreducible first Brillouin zone. The proposed local RBF collocation method is verified by using the corresponding results obtained with the finite element method. For different acoustic impedance ratios, various scatterer shapes, scatterer arrangements (lattice forms) and material properties, numerical examples are presented and discussed to show the performance and the efficiency of the developed local RBF collocation method compared to the FEM for computing the band structures of 2D phononic crystals.

  7. Novel high-Q modes in thick 2D photonic crystal slabs

    NASA Astrophysics Data System (ADS)

    Pugh, J. R.; Ho, Y.-L. D.; Engin, E.; Railton, C.; Rarity, J. G.; Cryan, M. J.

    2013-03-01

    The periodic nature of photonic crystals (PCs) (Yablonovitch 1987 Phys. Rev. Lett. 58 2059-62 John 1987 Phys. Rev. Lett. 58 2486-9) has been extensively exploited for the past quarter of a century using photonic bandgap (PBG) effects to manipulate photons in engineered electromagnetic structures. Structures such as photonic crystal nanocavities are widely considered to be key in realizing future nanoscale optoelectronic devices. These cavities are capable of creating resonant modes with high-quality factor (Q) and small mode volume, in other words a large Purcell factor (Purcell 1946 Phys. Rev. 69 681), and have been widely researched in the two-dimensional photonic crystal slab (PCS) defect cavity configuration (Painter et al 1999 J. Opt. Soc. Am. B 16 275-85). Here, we demonstrate for the first time how three confinement mechanisms are thought to coincide to give rise to a high-Q resonance for a slab containing a modified L3 defect where the slab thickness is such that the guiding in the slab is no longer single moded (Tandaechanurat et al 2008 Opt. Express 16 448-55). This is in contrast to the conventional design approach, where the PCS thickness is chosen to be of the order of half a lattice constant to ensure that a PBG exists to confine cavity modes strongly within the slab (Painter et al 1999 J. Opt. Soc. Am. B 16 275-85 Johnson et al 1999 Phys. Rev. B 60 5751-8 Khankhoje et al 2010 Nanotechnology 21 065202). These newly identified high-Q modes can be important in terms of the fabrication of slabs and other devices such as vertical pillars since they allow high-Q factors in thicker and more fabrication tolerant geometries.

  8. Analytic theory for the selection of 2-D needle crystal at arbitrary Peclet number

    NASA Technical Reports Server (NTRS)

    Tanveer, Saleh

    1989-01-01

    An accurate analytic theory is presented for the velocity selection of a two-dimensional needle crystal for arbitrary Peclet number for small values of the surface tension parameter. The velocity selection is caused by the effect of transcendentally small terms which are determined by analytic continuation to the complex plane and analysis of nonlinear equations. The work supports the general conclusion of previous small Peclet number analytical results of other investigators, though there are some discrepancies in details. It also addresses questions raised on the validity of selection theory owing to assumptions made on shape corrections at large distances from the tip.

  9. Coherent heat transport in 2D phononic crystals with acoustic impedance mismatch

    NASA Astrophysics Data System (ADS)

    Arantes, A.; Anjos, V.

    2016-03-01

    In this work we have calculated the cumulative thermal conductivities of micro-phononic crystals formed by different combinations of inclusions and matrices at a sub-Kelvin temperature regime. The low-frequency phonon spectra (up to tens of GHz) were obtained by solving the generalized wave equation for inhomogeneous media with the plane wave expansion method. The thermal conductivity was calculated from Boltzmann transport theory highlighting the role of the low-frequency thermal phonons and neglecting phonon-phonon scattering. A purely coherent thermal transport regime was assumed throughout the structures. Our findings show that the cumulative thermal conductivity drops dramatically when compared with their bulk counterpart. Depending on the structural composition this reduction may be attributed to the phonon group velocity due to a flattening of the phonon dispersion relation, the extinction of phonon modes in the density of states or due to the presence of complete band gaps. According to the contrast between the inclusions and the matrices, three types of two dimensional phononic crystals were considered: carbon/epoxy, carbon/polyethylene and tungsten/silicon, which correspond respectively to a moderate, strong and very strong mismatch in the mechanical properties of these materials.

  10. Dispersion relations of externally and thermally excited dust lattice modes in 2D complex plasma crystals

    SciTech Connect

    Yang Xuefeng; Cui Jian; Zhang Yuan; Liu Yue

    2012-07-15

    The dispersion relations of the externally and thermally (naturally) excited dust lattice modes (both longitudinal and transverse) in two-dimensional Debye-Yukawa complex plasma crystals are investigated. The dispersion relations are calculated numerically by taking the neutral gas damping effects into account and the numerical results are in agreement with the experimental data given by Nunomura et al.[Phys. Rev. E 65, 066402 (2002)]. It is found that for the mode excited by an external disturbance with a real frequency, the dispersion properties are changed at a critical frequency near where the group velocity of the mode goes to zero. Therefore, the high frequency branch with negative dispersion cannot be reached. In contrast, for the thermally excited mode, the dispersion curve can extend all the way to the negative dispersion region, while a 'cut-off' wave number exists at the long wavelength end of the dispersion in the transverse mode.

  11. 2D photonic crystal logic gates based on self-collimated effect

    NASA Astrophysics Data System (ADS)

    Fan, Ranran; Yang, Xiulun; Meng, Xiangfeng; Sun, Xiaowen

    2016-08-01

    Four kinds of logic gates are proposed using interference between the self-collimated beams in photonic crystals, namely NOT, OR, AND and XOR gates, which can be used in the design of photonic integrated circuits. The radius of the splitter and the optical path difference between splitters are adjusted to produce certain phase difference between the reflected and transmitted beams, which may interfere constructively or destructively to realize logical operation. They have high contrast ratios and low power consumption, the extinction ratio between logic 1 and logic 0 for NOT and AND gates can reach 24.7 dB, 30 dB and 12.6 dB for the wavelength used by optical communication (1550 nm), respectively, which makes it potentially applicable for photonic integrated circuits.

  12. High Conductance 2D Transport around the Hall Mobility Peak in Electrolyte-Gated Rubrene Crystals

    NASA Astrophysics Data System (ADS)

    Xie, Wei; Wang, Shun; Zhang, Xin; Leighton, C.; Frisbie, C. Daniel

    2014-12-01

    We report the observation of the Hall effect at hole densities up to 6 ×1013 cm-2 (0.3 holes/molecule ) on the surface of electrolyte-gated rubrene crystals. The perplexing peak in the conductance as a function of gate voltage is confirmed to result from a maximum in mobility, which reaches 4 cm2 V-1 s-1 at 2.5 ×1013 cm-2 . Measurements to liquid helium temperatures reveal that this peak is markedly asymmetric, with bandlike and hopping-type transport occurring on the low density side, while unconventional, likely electrostatic-disorder-affected transport dominates the high density side. Most significantly, near the mobility peak the temperature coefficient of the resistance remains positive to as low as 120 K, the low temperature resistance becomes weakly temperature dependent, and the conductance reaches within a factor of 2 of e2/h , revealing conduction unprecedentedly close to a two-dimensional metallic state.

  13. Strain-engineered diffusive atomic switching in two-dimensional crystals

    PubMed Central

    Kalikka, Janne; Zhou, Xilin; Dilcher, Eric; Wall, Simon; Li, Ju; Simpson, Robert E.

    2016-01-01

    Strain engineering is an emerging route for tuning the bandgap, carrier mobility, chemical reactivity and diffusivity of materials. Here we show how strain can be used to control atomic diffusion in van der Waals heterostructures of two-dimensional (2D) crystals. We use strain to increase the diffusivity of Ge and Te atoms that are confined to 5 Å thick 2D planes within an Sb2Te3–GeTe van der Waals superlattice. The number of quintuple Sb2Te3 2D crystal layers dictates the strain in the GeTe layers and consequently its diffusive atomic disordering. By identifying four critical rules for the superlattice configuration we lay the foundation for a generalizable approach to the design of switchable van der Waals heterostructures. As Sb2Te3–GeTe is a topological insulator, we envision these rules enabling methods to control spin and topological properties of materials in reversible and energy efficient ways. PMID:27329563

  14. Intermolecular atom-atom bonds in crystals - a chemical perspective.

    PubMed

    Thakur, Tejender S; Dubey, Ritesh; Desiraju, Gautam R

    2015-03-01

    Short atom-atom distances between molecules are almost always indicative of specific intermolecular bonding. These distances may be used to assess the significance of all hydrogen bonds, including the C-H⋯O and even weaker C-H⋯F varieties.

  15. Design of a quasi-2D photonic crystal optomechanical cavity with tunable, large x^2-coupling

    NASA Astrophysics Data System (ADS)

    Kalaee, M.; Paraïso, T. K.; Pfeifer, H.; Painter, O.

    2016-09-01

    We present the optical and mechanical design of a mechanically compliant quasi-two-dimensional photonic crystal cavity formed from thin-film silicon in which a pair of linear nanoscale slots are used to create two coupled high-$Q$ optical resonances. The optical cavity supermodes, whose frequencies are designed to lie in the $1500$~nm wavelength band, are shown to interact strongly with mechanical resonances of the structure whose frequencies range from a few MHz to a few GHz. Depending upon the symmetry of the mechanical modes and the symmetry of the slot sizes, we show that the optomechanical coupling between the optical supermodes can be either linear or quadratic in the mechanical displacement amplitude. Tuning of the nanoscale slot size is also shown to adjust the magnitude and sign of the cavity supermode splitting $2J$, enabling near-resonant motional scattering between the two optical supermodes and greatly enhancing the $x^2$-coupling strength. Specifically, for the fundamental flexural mode of the central nanobeam of the structure at $10$~MHz the per-phonon linear cross-mode coupling rate is calculated to be $\\tilde{g}_{+-}/2\\pi = 1$~MHz, corresponding to a per-phonon $x^2$-coupling rate of $\\tilde{g}'/2\\pi=1$~kHz for a mode splitting $2J/2\\pi = 1$~GHz which is greater than the radiation-limited supermode linewidths.

  16. An energy stable, hexagonal finite difference scheme for the 2D phase field crystal amplitude equations

    NASA Astrophysics Data System (ADS)

    Guan, Zhen; Heinonen, Vili; Lowengrub, John; Wang, Cheng; Wise, Steven M.

    2016-09-01

    In this paper we construct an energy stable finite difference scheme for the amplitude expansion equations for the two-dimensional phase field crystal (PFC) model. The equations are formulated in a periodic hexagonal domain with respect to the reciprocal lattice vectors to achieve a provably unconditionally energy stable and solvable scheme. To our knowledge, this is the first such energy stable scheme for the PFC amplitude equations. The convexity of each part in the amplitude equations is analyzed, in both the semi-discrete and fully-discrete cases. Energy stability is based on a careful convexity analysis for the energy (in both the spatially continuous and discrete cases). As a result, unique solvability and unconditional energy stability are available for the resulting scheme. Moreover, we show that the scheme is point-wise stable for any time and space step sizes. An efficient multigrid solver is devised to solve the scheme, and a few numerical experiments are presented, including grain rotation and shrinkage and grain growth studies, as examples of the strength and robustness of the proposed scheme and solver.

  17. A super narrow band filter based on silicon 2D photonic crystal resonator and reflectors

    NASA Astrophysics Data System (ADS)

    Wang, Yuanyuan; Chen, Deyuan; Zhang, Gang; Wang, Juebin; Tao, Shangbin

    2016-03-01

    In this paper, a novel structure of super narrow band filter based on two-dimensional square lattice photonic crystals of silicon rods in air for 1.5 um communication is proposed and studied. COMSOL Multiphysics4.3b software is used to simulate the optical behavior of the filter. The filter consists of one point-defect-based resonator and two line-defect-based reflectors. The resonance frequency, transmission coefficient and quality factor are investigated by varying the parameters of the structure. In design, a silicon rod is removed to form the resonator; for the rows of rods above and below the resonator, a part of the rods are removed to form the reflectors. By optimizing the parameters of the filter, the quality factor and transmission coefficient of the filter at the resonance frequency of 2e14 Hz can reach 1330 and 0.953, respectively. The super narrow band filter can be integrated into optical circuit for its micron size. Also, it can be used for wavelength selection and noise filtering of optical amplifier in future communication application.

  18. High conductance 2D transport around the Hall mobility peak in electrolyte-gated rubrene crystals.

    PubMed

    Xie, Wei; Wang, Shun; Zhang, Xin; Leighton, C; Frisbie, C Daniel

    2014-12-12

    We report the observation of the Hall effect at hole densities up to 6×10¹³ cm⁻² (0.3  holes/molecule) on the surface of electrolyte-gated rubrene crystals. The perplexing peak in the conductance as a function of gate voltage is confirmed to result from a maximum in mobility, which reaches 4  cm² V⁻¹ s⁻¹ at 2.5×10¹³ cm⁻². Measurements to liquid helium temperatures reveal that this peak is markedly asymmetric, with bandlike and hopping-type transport occurring on the low density side, while unconventional, likely electrostatic-disorder-affected transport dominates the high density side. Most significantly, near the mobility peak the temperature coefficient of the resistance remains positive to as low as 120 K, the low temperature resistance becomes weakly temperature dependent, and the conductance reaches within a factor of 2 of e²/h, revealing conduction unprecedentedly close to a two-dimensional metallic state. PMID:25541790

  19. Flexible 2D Crystals of Polycyclic Aromatics Stabilized by Static Distortion Waves.

    PubMed

    Meissner, Matthias; Sojka, Falko; Matthes, Lars; Bechstedt, Friedhelm; Feng, Xinliang; Müllen, Klaus; Mannsfeld, Stefan C B; Forker, Roman; Fritz, Torsten

    2016-07-26

    The epitaxy of many organic films on inorganic substrates can be classified within the framework of rigid lattices which helps to understand the origin of energy gain driving the epitaxy of the films. Yet, there are adsorbate-substrate combinations with distinct mutual orientations for which this classification fails and epitaxy cannot be explained within a rigid lattice concept. It has been proposed that tiny shifts in atomic positions away from ideal lattice points, so-called static distortion waves (SDWs), are responsible for the observed orientational epitaxy in such cases. Using low-energy electron diffraction and scanning tunneling microscopy, we provide direct experimental evidence for SDWs in organic adsorbate films, namely hexa-peri-hexabenzocoronene on graphite. They manifest as wave-like sub-Ångström molecular displacements away from an ideal adsorbate lattice which is incommensurate with graphite. By means of a density-functional-theory based model, we show that, due to the flexibility in the adsorbate layer, molecule-substrate energy is gained by straining the intermolecular bonds and that the resulting total energy is minimal for the observed domain orientation, constituting the orientational epitaxy. While structural relaxation at an interface is a common assumption, the combination of the precise determination of the incommensurate epitaxial relation, the direct observation of SDWs in real space, and their identification as the sole source of epitaxial energy gain constitutes a comprehensive proof of this effect.

  20. Flexible 2D Crystals of Polycyclic Aromatics Stabilized by Static Distortion Waves

    PubMed Central

    2016-01-01

    The epitaxy of many organic films on inorganic substrates can be classified within the framework of rigid lattices which helps to understand the origin of energy gain driving the epitaxy of the films. Yet, there are adsorbate–substrate combinations with distinct mutual orientations for which this classification fails and epitaxy cannot be explained within a rigid lattice concept. It has been proposed that tiny shifts in atomic positions away from ideal lattice points, so-called static distortion waves (SDWs), are responsible for the observed orientational epitaxy in such cases. Using low-energy electron diffraction and scanning tunneling microscopy, we provide direct experimental evidence for SDWs in organic adsorbate films, namely hexa-peri-hexabenzocoronene on graphite. They manifest as wave-like sub-Ångström molecular displacements away from an ideal adsorbate lattice which is incommensurate with graphite. By means of a density-functional-theory based model, we show that, due to the flexibility in the adsorbate layer, molecule–substrate energy is gained by straining the intermolecular bonds and that the resulting total energy is minimal for the observed domain orientation, constituting the orientational epitaxy. While structural relaxation at an interface is a common assumption, the combination of the precise determination of the incommensurate epitaxial relation, the direct observation of SDWs in real space, and their identification as the sole source of epitaxial energy gain constitutes a comprehensive proof of this effect. PMID:27014920

  1. Optoelectronic Crystal of Artificial Atoms in Strain-Textured MoS2

    NASA Astrophysics Data System (ADS)

    Contryman, Alex W.; Li, Hong; Fragapane, Alex H.; Qian, Xiaofeng; Ardakani, Sina Moeini; Gong, Yongji; Wang, Xingli; Weisse, Jeffrey M.; Lee, Chi Hwan; Zhao, Jiheng; Ajayan, Pulickel M.; Li, Ju; Zheng, Xiaolin; Manoharan, Hari C.

    2015-03-01

    The atomically thin semiconductor MoS2 possesses exceptional strength and a strain-tunable band gap. When subjected to biaxial elastic strain, monolayer MoS2 can embed wide band gap variations overlapping the visible spectrum, with calculations showing the modified electronic potential emanating from point-induced tensile strain perturbations mimic the Coulomb potential in a mesoscopic atom. We have realized and confirmed this ``artificial atom'' concept via capillary-pressure-induced nanoindentation of monolayer MoS2 from a tailored nanostructure. We demonstrate that a synthetic lattice of these building blocks forms an optoelectronic crystal capable of broadband light absorption and efficient funneling of photogenerated excitons to points of maximum strain at the atom centers. Such 2D semiconductors with spatially textured band gaps represent a new class of materials which may find applications in next-generation optoelectronics or photovoltaics.

  2. Thermal stability of Ag, Al, Sn, Pb, and Hg films reinforced by 2D (C, Si) crystals and the formation of interfacial fluid states in them upon heating. MD experiment

    NASA Astrophysics Data System (ADS)

    Polukhin, V. A.; Kurbanova, E. D.

    2016-02-01

    Molecular dynamics simulation is used to study the thermal stability of the interfacial states of metallic Al, Ag, Sn, Pb, and Hg films (i.e., the structural elements of superconductor composites and conducting electrodes) reinforced by 2D graphene and silicene crystals upon heating up to disordering and to analyze the formation of nonautonomous fluid pseudophases in interfaces. The effect of perforation defects in reinforcing 2D-C and 2D-Si planes with passivated edge covalent bonds on the atomic dynamics is investigated. As compared to Al and Ag, the diffusion coefficients in Pd and Hg films increase monotonically with temperature during thermally activated disordering processes, the interatomic distances decrease, the sizes decrease, drops form, and their density profile grows along the normal. The coagulation of Pb and Hg drops is accompanied by a decrease in the contact angle, the reduction of the interface contact with graphene, and the enhancement of its corrugation (waviness).

  3. Exfoliation and characterization of bismuth telluride atomic quintuples and quasi-two-dimensional crystals.

    PubMed

    Teweldebrhan, Desalegne; Goyal, Vivek; Balandin, Alexander A

    2010-04-14

    Bismuth telluride (Bi(2)Te(3)) and its alloys are the best bulk thermoelectric materials known today. In addition, stacked quasi-two-dimensional (2D) layers of Bi(2)Te(3) were recently identified as promising topological insulators. In this Letter we describe a method for "graphene-inspired" exfoliation of crystalline bismuth telluride films with a thickness of a few atoms. The atomically thin films were suspended across trenches in Si/SiO(2) substrates, and subjected to detail material characterization, which included atomic force microscopy and micro-Raman spectroscopy. The presence of the van der Waals gaps allowed us to disassemble Bi(2)Te(3) crystal into its quintuple building blocks-five monatomic sheets-consisting of Te((1))-Bi-Te((2))-Bi-Te((1)). By altering the thickness and sequence of atomic planes, we were able to create "designer" nonstoichiometric quasi-2D crystalline films, change their composition and doping, the type of charge carriers as well as other properties. The exfoliated quintuples and ultrathin films have low thermal conductivity, high electrical conductivity, and enhanced thermoelectric properties. The obtained results pave the way for producing stacks of crystalline bismuth telluride quantum wells with the strong spatial confinement of charge carriers and acoustic phonons, beneficial for thermoelectric devices. The developed technology for producing free-standing quasi-2D layers of Te((1))-Bi-Te((2))-Bi-Te((1)) creates an impetus for investigation of the topological insulators and their possible practical applications.

  4. Two-dimensional atomic crystals beyond graphene

    NASA Astrophysics Data System (ADS)

    Kaul, Anupama B.

    2014-06-01

    Carbon-based nanostructures have been the center of intense research and development for more than two decades now. Of these materials, graphene, a two-dimensional (2D) layered material system, has had a significant impact on science and technology over the past decade after monolayers of this material were experimentally isolated in 2004. The recent emergence of other classes of 2D graphene-like layered materials has added yet more exciting dimensions for research in exploring the diverse properties and applications arising from these 2D material systems. For example, hexagonal-BN, a layered material closest in structure to graphene, is an insulator, while NbSe2, a transition metal di-chalcogenide, is metallic and monolayers of other transition metal di-chalcogenides such as MoS2 are direct band-gap semiconductors. The rich spectrum of properties that 2D layered material systems offer can potentially be engineered ondemand, and creates exciting prospects for using such materials in applications ranging from electronics, sensing, photonics, energy harvesting and flexible electronics over the coming years.

  5. Quasi 2D electronic states with high spin-polarization in centrosymmetric MoS2 bulk crystals

    NASA Astrophysics Data System (ADS)

    Gehlmann, Mathias; Aguilera, Irene; Bihlmayer, Gustav; Młyńczak, Ewa; Eschbach, Markus; Döring, Sven; Gospodarič, Pika; Cramm, Stefan; Kardynał, Beata; Plucinski, Lukasz; Blügel, Stefan; Schneider, Claus M.

    2016-06-01

    Time reversal dictates that nonmagnetic, centrosymmetric crystals cannot be spin-polarized as a whole. However, it has been recently shown that the electronic structure in these crystals can in fact show regions of high spin-polarization, as long as it is probed locally in real and in reciprocal space. In this article we present the first observation of this type of compensated polarization in MoS2 bulk crystals. Using spin- and angle-resolved photoemission spectroscopy (ARPES), we directly observed a spin-polarization of more than 65% for distinct valleys in the electronic band structure. By additionally evaluating the probing depth of our method, we find that these valence band states at the point in the Brillouin zone are close to fully polarized for the individual atomic trilayers of MoS2, which is confirmed by our density functional theory calculations. Furthermore, we show that this spin-layer locking leads to the observation of highly spin-polarized bands in ARPES since these states are almost completely confined within two dimensions. Our findings prove that these highly desired properties of MoS2 can be accessed without thinning it down to the monolayer limit.

  6. Quasi 2D electronic states with high spin-polarization in centrosymmetric MoS2 bulk crystals

    PubMed Central

    Gehlmann, Mathias; Aguilera, Irene; Bihlmayer, Gustav; Młyńczak, Ewa; Eschbach, Markus; Döring, Sven; Gospodarič, Pika; Cramm, Stefan; Kardynał, Beata; Plucinski, Lukasz; Blügel, Stefan; Schneider, Claus M.

    2016-01-01

    Time reversal dictates that nonmagnetic, centrosymmetric crystals cannot be spin-polarized as a whole. However, it has been recently shown that the electronic structure in these crystals can in fact show regions of high spin-polarization, as long as it is probed locally in real and in reciprocal space. In this article we present the first observation of this type of compensated polarization in MoS2 bulk crystals. Using spin- and angle-resolved photoemission spectroscopy (ARPES), we directly observed a spin-polarization of more than 65% for distinct valleys in the electronic band structure. By additionally evaluating the probing depth of our method, we find that these valence band states at the point in the Brillouin zone are close to fully polarized for the individual atomic trilayers of MoS2, which is confirmed by our density functional theory calculations. Furthermore, we show that this spin-layer locking leads to the observation of highly spin-polarized bands in ARPES since these states are almost completely confined within two dimensions. Our findings prove that these highly desired properties of MoS2 can be accessed without thinning it down to the monolayer limit. PMID:27245646

  7. Electron transfer and ionic displacements at the origin of the 2D electron gas at the LAO/STO interface: direct measurements with atomic-column spatial resolution.

    PubMed

    Cantoni, Claudia; Gazquez, Jaume; Miletto Granozio, Fabio; Oxley, Mark P; Varela, Maria; Lupini, Andrew R; Pennycook, Stephen J; Aruta, Carmela; di Uccio, Umberto Scotti; Perna, Paolo; Maccariello, Davide

    2012-08-01

    Using state-of-the-art, aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy with atomic-scale spatial resolution, experimental evidence for an intrinsic electronic reconstruction at the LAO/STO interface is shown. Simultaneous measurements of interfacial electron density and system polarization are crucial for establishing the highly debated origin of the 2D electron gas.

  8. An overview of heavy-atom derivatization of protein crystals

    PubMed Central

    Pike, Ashley C. W.; Garman, Elspeth F.; Krojer, Tobias; von Delft, Frank; Carpenter, Elisabeth P.

    2016-01-01

    Heavy-atom derivatization is one of the oldest techniques for obtaining phase information for protein crystals and, although it is no longer the first choice, it remains a useful technique for obtaining phases for unknown structures and for low-resolution data sets. It is also valuable for confirming the chain trace in low-resolution electron-density maps. This overview provides a summary of the technique and is aimed at first-time users of the method. It includes guidelines on when to use it, which heavy atoms are most likely to work, how to prepare heavy-atom solutions, how to derivatize crystals and how to determine whether a crystal is in fact a derivative. PMID:26960118

  9. Investigation of 2D photonic crystal structure based channel drop filter using quad shaped photonic crystal ring resonator for CWDM system

    NASA Astrophysics Data System (ADS)

    Chhipa, Mayur Kumar; Dusad, Lalit Kumar

    2016-05-01

    In this paper, the design & performance of two dimensional (2-D) photonic crystal structure based channel drop filter is investigated using quad shaped photonic crystal ring resonator. In this paper, Photonic Crystal (PhC) based on square lattice periodic arrays of Gallium Indium Phosphide (GaInP) rods in air structure have been investigated using Finite Difference Time Domain (FDTD) method and photonic band gap is being calculated using Plane Wave Expansion (PWE) method. The PhC designs have been optimized for telecommunication wavelength λ= 1571 nm by varying the rods lattice constant. The number of rods in Z and X directions is 21 and 20, with lattice constant 0.540 nm it illustrates that the arrangement of Gallium Indium Phosphide (GaInP) rods in the structure which gives the overall size of the device around 11.4 µm × 10.8 µm. The designed filter gives good dropping efficiency using 3.298, refractive index. The designed structure is useful for CWDM systems. This device may serve as a key component in photonic integrated circuits. The device is ultra compact with the overall size around 123 µm2.

  10. Optimized purification of a heterodimeric ABC transporter in a highly stable form amenable to 2-D crystallization.

    PubMed

    Galián, Carmen; Manon, Florence; Dezi, Manuela; Torres, Cristina; Ebel, Christine; Lévy, Daniel; Jault, Jean-Michel

    2011-01-01

    Optimized protocols for achieving high-yield expression, purification and reconstitution of membrane proteins are required to study their structure and function. We previously reported high-level expression in Escherichia coli of active BmrC and BmrD proteins from Bacillus subtilis, previously named YheI and YheH. These proteins are half-transporters which belong to the ABC (ATP-Binding Cassette) superfamily and associate in vivo to form a functional transporter able to efflux drugs. In this report, high-yield purification and functional reconstitution were achieved for the heterodimer BmrC/BmrD. In contrast to other detergents more efficient for solubilizing the transporter, dodecyl-ß-D-maltoside (DDM) maintained it in a drug-sensitive and vanadate-sensitive ATPase-competent state after purification by affinity chromatography. High amounts of pure proteins were obtained which were shown either by analytical ultracentrifugation or gel filtration to form a monodisperse heterodimer in solution, which was notably stable for more than one month at 4°C. Functional reconstitution using different lipid compositions induced an 8-fold increase of the ATPase activity (k(cat)∼5 s(-1)). We further validated that the quality of the purified BmrC/BmrD heterodimer is suitable for structural analyses, as its reconstitution at high protein densities led to the formation of 2-D crystals. Electron microscopy of negatively stained crystals allowed the calculation of a projection map at 20 Å resolution revealing that BmrC/BmrD might assemble into oligomers in a lipidic environment. PMID:21602923

  11. Atom-atom interactions around the band edge of a photonic crystal waveguide.

    PubMed

    Hood, Jonathan D; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E; Kimble, H J

    2016-09-20

    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields [Formula: see text] outside the bandgap to localized fields [Formula: see text] within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the [Formula: see text] line of atomic cesium for [Formula: see text] atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode. PMID:27582467

  12. Atom-atom interactions around the band edge of a photonic crystal waveguide.

    PubMed

    Hood, Jonathan D; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E; Kimble, H J

    2016-09-20

    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields [Formula: see text] outside the bandgap to localized fields [Formula: see text] within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the [Formula: see text] line of atomic cesium for [Formula: see text] atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode.

  13. Controllable strain fields in multimonolayer 2D-layered TiO2 (110) crystals studied by STM

    NASA Astrophysics Data System (ADS)

    Li, Zhisheng; Potapenko, Denis; Osgood, Richard

    2014-03-01

    Strain of crystal lattice can change the electronic property of materials, such as oxides and semiconductors, significantly. However, experimental studies of lattice effects in oxides are limited especially in atomic scale, due to the difficulty of generating strain field experimentally. In this work, we generate a strain field in multiple monolayer sample of at TiO2 (110) by very low energy bombardment of single crystal TiO2 samples with argon ions at 1000oC. The interstitial argon diffuses so as to form nanometer scale regions of local exfoliated TiO2 layers. These layers retain their unstressed surface reconstruction although the top-most surface layers have a convex morphology. We use STM studies along with a continuum model to show the strain field. Our studies also show that the strained surface layers are free of oxygen vacancies and that the adsorption energy of hydrogen is altered by the local strain field. The authors gratefully acknowledge support of this work by the Basic Energy Sciences Division of the U.S. Department of Energy, Contract No. DE-FG02-90ER14104.

  14. Contribution of NAD 2D-NMR in liquid crystals to the determination of hydrogen isotope profile of methyl groups in miliacin

    NASA Astrophysics Data System (ADS)

    Berdagué, Philippe; Lesot, Philippe; Jacob, Jérémy; Terwilliger, Valery J.; Le Milbeau, Claude

    2016-01-01

    The hydrogen isotopic composition (δD or (D/H) value) of molecular biomarkers preserved in sedimentary archives is increasingly used to provide clues about the evolution of past climatic conditions. The rationale is that intact biomarkers retain isotopic information related to the climatic conditions that prevailed at the time of their synthesis. Some of these biomarkers may be degraded during diagenesis, however. The extent to which these degradations alter the original δD value of the source biomarker is presently debated and the capacity to resolve this question by determination of compound-specific δD values alone is limited. The "bulk" or "global" δD value of any molecule is in fact a composite of δD values at each site within this molecule (δDi or (D/H)i with i = number of hydrogen/deuterium atoms in the considered molecule). Determination of this site-specific δDi value in biomarkers could not only yield outstanding paleoenvironmental information but also help forecast the impacts of diagenesis and define essential steps in biosynthetic pathways. This task is analytically challenging. Here, we examined the capabilities of natural abundance deuterium 2D-NMR (NAD 2D-NMR) using homopolypeptide liquid crystals as an NMR solvent to: (i) analyze the NAD spectra of biomakers; (ii) determine the site-specific distribution of hydrogen in the nine methyl groups (δDMei with i = 23-31) of miliacin, a pentacyclic triterpene of the amyrin family and key biomarker for broomcorn millet in sedimentary archives. Relative (D/H)Mei values were established by anisotropic NAD 2D-NMR. Then absolute δDMei values were obtained by determining δDMei value of the methoxy group of miliacin using two independent approaches: isotropic NAD NMR (SNIF-NMR™) and GC-irMS. The resulting isotope profile for miliacin shows, for the first time, large variations in δDMei values that can directly be explained by biosynthetic processes. This approach has also the potential to permit

  15. Phenomenological model of spin crossover in molecular crystals as derived from atom-atom potentials.

    PubMed

    Sinitskiy, Anton V; Tchougréeff, Andrei L; Dronskowski, Richard

    2011-08-01

    The method of atom-atom potentials, previously applied to the analysis of pure molecular crystals formed by either low-spin (LS) or high-spin (HS) forms (spin isomers) of Fe(II) coordination compounds (Sinitskiy et al., Phys. Chem. Chem. Phys., 2009, 11, 10983), is used to estimate the lattice enthalpies of mixed crystals containing different fractions of the spin isomers. The crystals under study were formed by LS and HS isomers of Fe(phen)(2)(NCS)(2) (phen = 1,10-phenanthroline), Fe(btz)(2)(NCS)(2) (btz = 5,5',6,6'-tetrahydro-4H,4'H-2,2'-bi-1,3-thiazine), and Fe(bpz)(2)(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2'-bipyridine). For the first time the phenomenological parameters Γ pertinent to the Slichter-Drickamer model (SDM) of several materials were independently derived from the microscopic model of the crystals with use of atom-atom potentials of intermolecular interaction. The accuracy of the SDM was checked against the numerical data on the enthalpies of mixed crystals. Fair semiquantitative agreement with the experimental dependence of the HS fraction on temperature was achieved with use of these values. Prediction of trends in Γ values as a function of chemical composition and geometry of the crystals is possible with the proposed approach, which opens a way to rational design of spin crossover materials with desired properties.

  16. Ultrathin two-dimensional atomic crystals as stable interfacial layer for improvement of lithium metal anode.

    PubMed

    Yan, Kai; Lee, Hyun-Wook; Gao, Teng; Zheng, Guangyuan; Yao, Hongbin; Wang, Haotian; Lu, Zhenda; Zhou, Yu; Liang, Zheng; Liu, Zhongfan; Chu, Steven; Cui, Yi

    2014-10-01

    Stable cycling of lithium metal anode is challenging due to the dendritic lithium formation and high chemical reactivity of lithium with electrolyte and nearly all the materials. Here, we demonstrate a promising novel electrode design by growing two-dimensional (2D) atomic crystal layers including hexagonal boron nitride (h-BN) and graphene directly on Cu metal current collectors. Lithium ions were able to penetrate through the point and line defects of the 2D layers during the electrochemical deposition, leading to sandwiched lithium metal between ultrathin 2D layers and Cu. The 2D layers afford an excellent interfacial protection of Li metal due to their remarkable chemical stability as well as mechanical strength and flexibility, resulting from the strong intralayer bonds and ultrathin thickness. Smooth Li metal deposition without dendritic and mossy Li formation was realized. We showed stable cycling over 50 cycles with Coulombic efficiency ∼97% in organic carbonate electrolyte with current density and areal capacity up to the practical value of 2.0 mA/cm(2)and 5.0 mAh/cm(2), respectively, which is a significant improvement over the unprotected electrodes in the same electrolyte.

  17. Shear-accelerated crystallization in a supercooled atomic liquid.

    PubMed

    Shao, Zhen; Singer, Jonathan P; Liu, Yanhui; Liu, Ze; Li, Huiping; Gopinadhan, Manesh; O'Hern, Corey S; Schroers, Jan; Osuji, Chinedum O

    2015-02-01

    A bulk metallic glass forming alloy is subjected to shear flow in its supercooled state by compression of a short rod to produce a flat disk. The resulting material exhibits enhanced crystallization kinetics during isothermal annealing as reflected in the decrease of the crystallization time relative to the nondeformed case. The transition from quiescent to shear-accelerated crystallization is linked to strain accumulated during shear flow above a critical shear rate γ̇(c)≈0.3 s(-1) which corresponds to Péclet number, Pe∼O(1). The observation of shear-accelerated crystallization in an atomic system at modest shear rates is uncommon. It is made possible here by the substantial viscosity of the supercooled liquid which increases strongly with temperature in the approach to the glass transition. We may therefore anticipate the encounter of nontrivial shear-related effects during thermoplastic deformation of similar systems.

  18. Atom-Thin SnS2-xSex with Adjustable Compositions by Direct Liquid Exfoliation from Single Crystals.

    PubMed

    Yang, Zhanhai; Liang, Hui; Wang, Xusheng; Ma, Xinlei; Zhang, Tao; Yang, Yanlian; Xie, Liming; Chen, Dong; Long, Yujia; Chen, Jitao; Chang, Yunjie; Yan, Chunhua; Zhang, Xinxiang; Zhang, Xueji; Ge, Binghui; Ren, Zhian; Xue, Mianqi; Chen, Genfu

    2016-01-26

    Two-dimensional (2D) chalcogenide materials are fundamentally and technologically fascinating for their suitable band gap energy and carrier type relevant to their adjustable composition, structure, and dimensionality. Here, we demonstrate the exfoliation of single-crystal SnS2-xSex (SSS) with S/Se vacancies into an atom-thin layer by simple sonication in ethanol without additive. The introduction of vacancies at the S/Se site, the conflicting atomic radius of sulfur in selenium layers, and easy incorporation with an ethanol molecule lead to high ion accessibility; therefore, atom-thin SSS flakes can be effectively prepared by exfoliating the single crystal via sonication. The in situ pyrolysis of such materials can further adjust their compositions, representing tunable activation energy, band gap, and also tunable response to analytes of such materials. As the most basic and crucial step of the 2D material field, the successful synthesis of an uncontaminated and atom-thin sample will further push ahead the large-scale applications of 2D materials, including, but not limited to, electronics, sensing, catalysis, and energy storage fields. PMID:26690902

  19. Atom-Thin SnS2-xSex with Adjustable Compositions by Direct Liquid Exfoliation from Single Crystals.

    PubMed

    Yang, Zhanhai; Liang, Hui; Wang, Xusheng; Ma, Xinlei; Zhang, Tao; Yang, Yanlian; Xie, Liming; Chen, Dong; Long, Yujia; Chen, Jitao; Chang, Yunjie; Yan, Chunhua; Zhang, Xinxiang; Zhang, Xueji; Ge, Binghui; Ren, Zhian; Xue, Mianqi; Chen, Genfu

    2016-01-26

    Two-dimensional (2D) chalcogenide materials are fundamentally and technologically fascinating for their suitable band gap energy and carrier type relevant to their adjustable composition, structure, and dimensionality. Here, we demonstrate the exfoliation of single-crystal SnS2-xSex (SSS) with S/Se vacancies into an atom-thin layer by simple sonication in ethanol without additive. The introduction of vacancies at the S/Se site, the conflicting atomic radius of sulfur in selenium layers, and easy incorporation with an ethanol molecule lead to high ion accessibility; therefore, atom-thin SSS flakes can be effectively prepared by exfoliating the single crystal via sonication. The in situ pyrolysis of such materials can further adjust their compositions, representing tunable activation energy, band gap, and also tunable response to analytes of such materials. As the most basic and crucial step of the 2D material field, the successful synthesis of an uncontaminated and atom-thin sample will further push ahead the large-scale applications of 2D materials, including, but not limited to, electronics, sensing, catalysis, and energy storage fields.

  20. Engineered atom-light interactions in 1D photonic crystals

    NASA Astrophysics Data System (ADS)

    Martin, Michael J.; Hung, Chen-Lung; Yu, Su-Peng; Goban, Akihisa; Muniz, Juan A.; Hood, Jonathan D.; Norte, Richard; McClung, Andrew C.; Meenehan, Sean M.; Cohen, Justin D.; Lee, Jae Hoon; Peng, Lucas; Painter, Oskar; Kimble, H. Jeff

    2014-05-01

    Nano- and microscale optical systems offer efficient and scalable quantum interfaces through enhanced atom-field coupling in both resonators and continuous waveguides. Beyond these conventional topologies, new opportunities emerge from the integration of ultracold atomic systems with nanoscale photonic crystals. One-dimensional photonic crystal waveguides can be engineered for both stable trapping configurations and strong atom-photon interactions, enabling novel cavity QED and quantum many-body systems, as well as distributed quantum networks. We present the experimental realization of such a nanophotonic quantum interface based on a nanoscale photonic crystal waveguide, demonstrating a fractional waveguide coupling of Γ1 D /Γ' of 0 . 32 +/- 0 . 08 , where Γ1 D (Γ') is the atomic emission rate into the guided (all other) mode(s). We also discuss progress towards intra-waveguide trapping of ultracold Cs. This work was supported by the IQIM, an NSF Physics Frontiers Center with support from the Moore Foundation, the DARPA ORCHID program, the AFOSR QuMPASS MURI, the DoD NSSEFF program, NSF, and the Kavli Nanoscience Institute (KNI) at Caltech.

  1. Limits in detecting an individual dopant atom embedded in a crystal.

    PubMed

    Mittal, Anudha; Mkhoyan, K Andre

    2011-07-01

    Annular dark field scanning transmission electron microscope (ADF-STEM) images allow detection of individual dopant atoms located on the surface of or inside a crystal. Contrast between intensities of an atomic column containing a dopant atom and a pure atomic column in ADF-STEM image depends strongly on specimen parameters and microscope conditions. Analysis of multislice-based simulations of ADF-STEM images of crystals doped with one substitutional dopant atom for a wide range of crystal thicknesses, types and locations of dopant atom inside the crystal, and crystals with different atoms reveal some interesting trends and non-intuitive behaviours in visibility of the dopant atom. The results provide practical guidelines to determine the optimal microscope and specimen conditions to detect a dopant atom in experiment, obtain information about the 3-d location of a dopant atom, and recognize cases where detecting a single dopant atom is not possible.

  2. Atomic hydrogen doping in single-crystal vanadium dioxide

    NASA Astrophysics Data System (ADS)

    Ji, Heng; Hardy, Will; Wei, Jiang; Lin, Jian; Paik, Hanjong; Schlom, Darrell; Natelson, Douglas

    2014-03-01

    Vanadium dioxide is a strongly correlated material with a bulk metal-to-insulator transition (MIT) near 340 K. Previous experiments in single-crystal nanowires (J. Wei et al., Nature Nano. 7, 357-362 (2012)) have shown that catalytic doping with atomic hydrogen can stabilize the high temperature metallic state. In this experiment, we used a hot filament source to split hydrogen molecules and directly dope atomic hydrogen into VO2 material, including epitaxial films and nanowires, without any catalyst. From observations of the wire samples, we infer the relative diffusion rates of H in the monoclinic and rutile crystal structures. Transport measurements of the doped film samples show no temperature-driven transition, but rather a conducting state down to 2K. We present Hall and magnetoresistance measurements on macroscale and mesoscale devices fabricated from the doped films.

  3. Molecular resolution imaging of macromolecular crystals by atomic force microscopy.

    PubMed Central

    Kuznetsov YuG; Malkin, A J; Land, T A; DeYoreo, J J; Barba, A P; Konnert, J; McPherson, A

    1997-01-01

    Atomic force microscopy (AFM) images at the molecular level have been obtained for a number of different protein and virus crystals. They can be utilized in some special cases to obtain information useful to crystal structure analyses by x-ray diffraction. In particular, questions of space group enantiomer, the packing of molecules within a unit cell, the number of molecules per asymmetric unit, and the dispositions of multiple molecules within the asymmetric unit may be resolved. In addition, because of the increasing sensitivity and resolution of the AFM technique, some molecular features of very large asymmetric units may be within reach. We describe here high-resolution studies, using AFM, to visualize individual molecules and viruses in their crystal lattices. These investigations included fungal lipase, lysozyme, thaumatin, canavalin, and satellite tobacco mosaic virus (STMV). Images FIGURE 1 FIGURE 2 FIGURE 3 FIGURE 4 FIGURE 5 FIGURE 6 FIGURE 7 FIGURE 8 PMID:9129839

  4. Atom pair 2D-fingerprints perceive 3D-molecular shape and pharmacophores for very fast virtual screening of ZINC and GDB-17.

    PubMed

    Awale, Mahendra; Reymond, Jean-Louis

    2014-07-28

    Three-dimensional (3D) molecular shape and pharmacophores are important determinants of the biological activity of organic molecules; however, a precise computation of 3D-shape is generally too slow for virtual screening of very large databases. A reinvestigation of the concept of atom pairs initially reported by Carhart et al. and extended by Schneider et al. showed that a simple atom pair fingerprint (APfp) counting atom pairs at increasing topological distances in 2D-structures without atom property assignment correlates with various representations of molecular shape extracted from the 3D-structures. A related 55-dimensional atom pair fingerprint extended with atom properties (Xfp) provided an efficient pharmacophore fingerprint with good performance for ligand-based virtual screening such as the recovery of active compounds from decoys in DUD, and overlap with the ROCS 3D-pharmacophore scoring function. The APfp and Xfp data were organized for web-based extremely fast nearest-neighbor searching in ZINC (13.5 M compounds) and GDB-17 (50 M random subset) freely accessible at www.gdb.unibe.ch .

  5. Distinctive features of a crystal, crystal-like properties of a liquid and atomic quantum effects

    NASA Astrophysics Data System (ADS)

    Pavlov, V. V.

    2008-02-01

    It is believed that 'a crystal is similar to the crowd which is tightly compressed within enclosed space' and its structure in the simplest case is similar to the closest ball packing. Based on this assumption the strength of a crystal, long range ordering, the granular structure, capability for polymorphic transformation etc. were deduced. In a liquid such properties are impossible even in feebly marked form. However some of crystal-like features of melts are revealed in experiments and they frequently remain unacknowledged with a theory. From the other hand, computer model of crystal does not give even listed distinctive features of a crystal state. In the classical model the solidification more than to sunflower oil consistence was not obtained. It is possible to reach the real solidification if quantum 'freezing' of a part of atomic degrees of freedom would taken into account and any movement would stopped at zero energy level. There are some reasons to believe that another crystal properties and corresponding crystal-like features of liquids also can be got basing on these atomic quantum effects. In this case the reasons of many discussions on 'heredity', 'memory' of liquid and its microheterogeneity disappear.

  6. Self assembly of sandwich-layered 2D silver(I) coordination polymers stabilized by argentophilic interactions: Synthesis, crystal structures and ab initio intramolecular energetics

    NASA Astrophysics Data System (ADS)

    Zorlu, Yunus; Can, Hatice

    2014-11-01

    Two different two-dimensional silver(I) coordination polymers, namely {[Ag2(dcpa)}n (1) and {[Ag2(ma)]}n (2), where dcpa = 4,5-dichlorophthalate; ma = maleate, were synthesized and structurally analyzed by single crystal X-ray diffraction technique. Complexes 1 and 2 represent 2D coordination polymer with metal-organic sandwich type. Two independent Ag(I) ions in both complexes are linked to constructed 2D layer by μ8-η3:η2:η2:η1 (for complex 1) and μ8-η3:η3:η2:η2 (for complex 2) carboxylate bridging fashions. The 2D layers of 1 are further extended into a three-dimensional (3D) supramolecular network by weak Cl⋯Cl interactions while 2D layers of 2 are linked by weak CH⋯O interactions into a 3D supramolecular framework. These two complexes exhibit considerable short Ag-Ag argentophilic interactions. The long-range corrected density functional theory (DFT) method was used to investigate intramolecular energetics, which are responsible for these 2D structures. Natural bond orbital (NBO) analysis with long-range corrected DFT method assists to understand these intramolecular interactions.

  7. Raman spectroscopy of atomically thin two-dimensional magnetic iron phosphorus trisulfide (FePS3) crystals

    NASA Astrophysics Data System (ADS)

    Wang, Xingzhi; Du, Kezhao; Liu, Yu Yang Fredrik; Hu, Peng; Zhang, Jun; Zhang, Qing; Owen, Man Hon Samuel; Lu, Xin; Gan, Chee Kwan; Sengupta, Pinaki; Kloc, Christian; Xiong, Qihua

    2016-09-01

    Metal phosphorous trichalcogenide is an important group of layered two-dimensional (2D) materials with potentially diverse applications in low-dimensional magnetic and spintronic devices. Herein we present a comprehensive investigation on the lattice dynamics and spin-phonon interactions of mechanically exfoliated atomically thin 2D magnetic material—iron phosphorus trisulfide (FePS3) by Raman spectroscopy and first principle calculations. Layer-number and temperature dependent Raman spectroscopy suggests a magnetic persistence in FePS3 even down to monolayer regime through the spin-phonon coupling, while the Néel temperature decreases from 117 K in bulk to 104 K in monolayer sample. Our studies advocate the intriguing magnetic properties in 2D crystals and suggest that FePS3 is a promising candidate material for future magnetic applications.

  8. Raman spectroscopy of atomically thin two-dimensional magnetic iron phosphorus trisulfide (FePS3) crystals

    NASA Astrophysics Data System (ADS)

    Wang, Xingzhi; Du, Kezhao; Liu, Yu Yang Fredrik; Hu, Peng; Zhang, Jun; Zhang, Qing; Owen, Man Hon Samuel; Lu, Xin; Gan, Chee Kwan; Sengupta, Pinaki; Kloc, Christian; Xiong, Qihua

    2016-09-01

    Metal phosphorous trichalcogenide is an important group of layered two-dimensional (2D) materials with potentially diverse applications in low-dimensional magnetic and spintronic devices. Herein we present a comprehensive investigation on the lattice dynamics and spin–phonon interactions of mechanically exfoliated atomically thin 2D magnetic material—iron phosphorus trisulfide (FePS3) by Raman spectroscopy and first principle calculations. Layer-number and temperature dependent Raman spectroscopy suggests a magnetic persistence in FePS3 even down to monolayer regime through the spin–phonon coupling, while the Néel temperature decreases from 117 K in bulk to 104 K in monolayer sample. Our studies advocate the intriguing magnetic properties in 2D crystals and suggest that FePS3 is a promising candidate material for future magnetic applications.

  9. Likelihood of atom-atom contacts in crystal structures of halogenated organic compounds.

    PubMed

    Jelsch, Christian; Soudani, Sarra; Ben Nasr, Cherif

    2015-05-01

    The likelihood of occurrence of intermolecular contacts in crystals of halogenated organic compounds has been analysed statistically using tools based on the Hirshfeld surface. Several families of small halogenated molecules (containing organic F, Cl, Br or I atoms) were analysed, based on chemical composition and aromatic or aliphatic character. The behaviour of crystal contacts was also probed for molecules containing O or N. So-called halogen bonding (a halogen making short interactions with O or N, or a π interaction with C) is generally disfavoured, except when H is scarce on the molecular surface. Similarly, halogen⋯halogen contacts are more rare than expected, except for molecules that are poor in H. In general, the H atom is found to be the preferred partner of organic halogen atoms in crystal structures. On the other hand, C⋯C interactions in parallel π-stacking have a high propensity to occur in halogenated aromatic molecules. The behaviour of the four different halogen species (F, Cl, Br, I) is compared in several chemical composition contexts. The analysis tool can be refined by distinguishing several types for a given chemical species, such as H atoms bound to O or C. Such distinction shows, for instance, that C-H⋯Cl and O-H⋯O are the preferred interactions in compounds containing both O and Cl.

  10. Viral capsomere structure, surface processes and growth kinetics in the crystallization of macromolecular crystals visualized by in situ atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Malkin, A. J.; Kuznetsov, Yu. G.; McPherson, A.

    2001-11-01

    In situ atomic force microscopy (AFM) was used to investigate surface evolution during the growth of single crystals of turnip yellow mosaic virus (TYMV), cucumber mosaic virus (CMV) and glucose isomerase. Growth of these crystals proceeded by two-dimensional (2D) nucleation. For glucose isomerase, from supersaturation dependencies of tangential step rates and critical step length, the kinetic coefficients of the steps and the surface free energy of the step edge were calculated for different crystallographic directions. The molecular structure of the step edges, the adsorption of individual virus particles and their aggregates, and the initial stages of formation of 2D nuclei on the surfaces of TYMV and CMV crystals were recorded. The surfaces of individual TYMV virions within crystals were visualized, and hexameric and pentameric capsomers of the T=3 capsids were clearly resolved. This, so far as we are aware, is the first direct visualization of the capsomere structure of a virus by AFM. In the course of recording the in situ development of the TYMV crystals, a profound restructuring of the surface arrangement was observed. This transformation was highly cooperative in nature, but the transitions were unambiguous and readily explicable in terms of an organized loss of classes of virus particles from specific lattice positions.

  11. Label-free optical detection of C-reactive protein by nanoimprint lithography-based 2D-photonic crystal film.

    PubMed

    Endo, Tatsuro; Kajita, Hiroshi; Kawaguchi, Yukio; Kosaka, Terumasa; Himi, Toshiyuki

    2016-06-01

    The development of high-sensitive, and cost-effective novel biosensors have been strongly desired for future medical diagnostics. To develop novel biosensor, the authors focused on the specific optical characteristics of photonic crystal. In this study, a label-free optical biosensor, polymer-based two-dimensional photonic crystal (2D-PhC) film fabricated using nanoimprint lithography (NIL), was developed for detection of C-reactive protein (CRP) in human serum. The nano-hole array constructed NIL-based 2D-PhC (hole diameter: 230 nm, distance: 230, depth: 200 nm) was fabricated on a cyclo-olefin polymer (COP) film (100 µm) using thermal NIL and required surface modifications to reduce nonspecific adsorption of target proteins. Antigen-antibody reactions on the NIL-based 2D-PhC caused changes to the surrounding refractive index, which was monitored as reflection spectrum changes in the visible region. By using surface modified 2D-PhC, the calculated detection limit for CRP was 12.24 pg/mL at an extremely short reaction time (5 min) without the need for additional labeling procedures and secondary antibody. Furthermore, using the dual-functional random copolymer, CRP could be detected in a pooled blood serum diluted 100× with dramatic reduction of nonspecific adsorption. From these results, the NIL-based 2D-PhC film has great potential for development of an on-site, high-sensitivity, cost-effective, label-free biosensor for medical diagnostics applications. PMID:27150702

  12. Significant melting point depression of two-dimensional folded-chain crystals of isotactic poly(methyl methacrylate)s observed by high-resolution in situ atomic force microscopy.

    PubMed

    Takanashi, Yuma; Kumaki, Jiro

    2013-05-01

    The properties of polymer ultrathin films are a subject of intense study from both practical and academic viewpoints. Previously, we found that upon compression, an isotactic poly(methyl methacrylate) (it-PMMA) Langmuir monolayer crystallized to form a two-dimensional (2D) folded-chain crystal, and the molecular image of the crystal with chain folding and tie chains was clearly visualized by atomic force microscopy (AFM). In the present study, the melting behaviors of the it-PMMA 2D crystals were successfully observed in situ by high-temperature AFM at the molecular lever for the first time. The chain-chain distances (~1.2 nm) of the crystals were clearly resolved even at temperatures close to the melting temperatures (Tm) of the 2D crystals. We found that the Tm of the 2D crystals was at most 90 °C lower than the bulk crystals. The Tm depression strongly depended on the molecular weight, while the molecular weight dependence of the bulk Tm was negligible in the molecular weight regime studied. The Tm depression also depended on the substrates, a slightly larger depression being observed on a sapphire substrate compared to that on a mica. The large Tm depressions of the 2D crystals could not be explained by a simple Thomson-Gibbs argument, theoretical developments are necessary to understand the melting of the 2D crystals.

  13. Statistical Nature of Atomic Disorder in Irradiated Crystals.

    PubMed

    Boulle, A; Debelle, A

    2016-06-17

    Atomic disorder in irradiated materials is investigated by means of x-ray diffraction, using cubic SiC single crystals as a model material. It is shown that, besides the determination of depth-resolved strain and damage profiles, x-ray diffraction can be efficiently used to determine the probability density function (PDF) of the atomic displacements within the crystal. This task is achieved by analyzing the diffraction-order dependence of the damage profiles. We thereby demonstrate that atomic displacements undergo Lévy flights, with a displacement PDF exhibiting heavy tails [with a tail index in the γ=0.73-0.37 range, i.e., far from the commonly assumed Gaussian case (γ=2)]. It is further demonstrated that these heavy tails are crucial to account for the amorphization kinetics in SiC. From the retrieved displacement PDFs we introduce a dimensionless parameter f_{D}^{XRD} to quantify the disordering. f_{D}^{XRD} is found to be consistent with both independent measurements using ion channeling and with molecular dynamics calculations. PMID:27367393

  14. Statistical Nature of Atomic Disorder in Irradiated Crystals

    NASA Astrophysics Data System (ADS)

    Boulle, A.; Debelle, A.

    2016-06-01

    Atomic disorder in irradiated materials is investigated by means of x-ray diffraction, using cubic SiC single crystals as a model material. It is shown that, besides the determination of depth-resolved strain and damage profiles, x-ray diffraction can be efficiently used to determine the probability density function (PDF) of the atomic displacements within the crystal. This task is achieved by analyzing the diffraction-order dependence of the damage profiles. We thereby demonstrate that atomic displacements undergo Lévy flights, with a displacement PDF exhibiting heavy tails [with a tail index in the γ =0.73 - 0.37 range, i.e., far from the commonly assumed Gaussian case (γ =2 )]. It is further demonstrated that these heavy tails are crucial to account for the amorphization kinetics in SiC. From the retrieved displacement PDFs we introduce a dimensionless parameter fDXRD to quantify the disordering. fDXRD is found to be consistent with both independent measurements using ion channeling and with molecular dynamics calculations.

  15. Synthesis, crystal structure of α-Keggin heteropolymolybdates with pyridine-2,6-dicarboxylate based frameworks, and associated RhB photocatalytic degradation and 2D-IR COS tests.

    PubMed

    Chen, Xiang-yi; Chen, Yi-ping; Xia, Ze-min; Hu, Heng-bin; Sun, Yan-qiong; Huang, Wei-yuan

    2012-09-01

    Three α-Keggin heteropolymolybdates with the formula [(C(5)H(4)NH)COOH](3)[PMo(12)O(40)] 1, {[Sm(H(2)O)(4)(pdc)](3)}{[Sm(H(2)O)(3)(pdc)]}[SiMo(12)O(40)]·3H(2)O 2 and {[La(H(2)O)(4)(pdc)](4)}[PMo(12)O(40)]F 3 (H(2)pdc = pyridine-2,6-dicarboxylate), have been synthesized under hydrothermal condition and characterized by single crystal X-ray diffraction analyses, elemental analyses, inductively coupled plasma atomic emission spectroscopy (ICP-AES), IR, thermal gravimetric analyses, thermal infrared spectrum analyses and powder X-ray diffraction (PXRD) analyses. Single crystal X-ray diffraction indicates all three compounds comprise ball-shaped Keggin type [XMo(12)O(40)](n-) polyoxometalates (POMs) (n = 3, X = P; n = 4, X = Si, respectively) with different types of carboxylic ligands derived from H(2)pdc, and these cluster anions are isostructural. In order to explore structural characteristics, Rhodamine B photocatalytic (RhB) degradation and two-dimensional infrared correlation spectroscopy (2D-IR COS) tests, are investigated for 1, 2 and 3. In RhB degradation, all compounds show good photocatalytic activity. For 1, the activity mainly comes from POMs. While in 2 and 3, POMs' photocatalytic activity is enhanced by the Ln(iii)-pdc metal-organic frameworks. Structural properties like POM's stability and magnetic sensitivity are discussed by 2D-IR COS under thermal/magnetic perturbations.

  16. Numerical investigation of the flat band Bloch modes in a 2D photonic crystal with Dirac cones.

    PubMed

    Zhang, Peng; Fietz, Chris; Tassin, Philippe; Koschny, Thomas; Soukoulis, Costas M

    2015-04-20

    A numerical method combining complex-k band calculations and absorbing boundary conditions for Bloch waves is presented. We use this method to study photonic crystals with Dirac cones. We demonstrate that the photonic crystal behaves as a zero-index medium when excited at normal incidence, but that the zero-index behavior is lost at oblique incidence due to excitation of modes on the flat band. We also investigate the formation of monomodal and multimodal cavity resonances inside the photonic crystals, and the physical origins of their different line-shape features.

  17. The crystal structure of samarosporin I at atomic resolution.

    PubMed

    Gessmann, Renate; Axford, Danny; Evans, Gwyndaf; Brückner, Hans; Petratos, Kyriacos

    2012-11-01

    The atomic resolution structures of samarosporin I have been determined at 100 and 293 K. This is the first crystal structure of a natural 15-residue peptaibol. The amino acid sequence in samarosporin I is identical to emerimicin IV and stilbellin I. Samarosporin is a peptide antibiotic produced by the ascomycetous fungus Samarospora rostrup and belongs to peptaibol subfamily 2. The structures at both temperatures are very similar to each other adopting mainly a 3₁₀-helical and a minor fraction of α-helical conformation. The helices are significantly bent and packed in an antiparallel fashion in the centered monoclinic lattice leaving among them an approximately 10-Å channel extending along the crystallographic twofold axis. Only two ordered water molecules per peptide molecule were located in the channel. Comparisons have been carried out with crystal structures of subfamily 2 16-residue peptaibols antiamoebin and cephaibols. The repercussion of the structural analysis of samarosporin on membrane function is discussed.

  18. Two 2D Cd(II) coordination polymers based on asymmetrical Schiff-base ligand: Synthesis, crystal structures and luminescent properties

    NASA Astrophysics Data System (ADS)

    Dang, Dong-Bin; Li, Meng-Meng; Bai, Yan; Zhou, Rui-Min

    2013-02-01

    Two new two-dimensional coordination polymers [Cd3L2(SCN)6]n (1) and [CdLI2]n (2) have been synthesized and characterized by IR spectroscopy, elemental analysis, TG technique, XRPD and complete single crystal structure analysis, where L is 4-(pyridine-2-yl)methyleneamino-1,2,4-trizaole. Asymmetrical Schiff-base ligand L with five- and six-membered N-containing heterocyclic rings acts as a tridentate bridging ligand to bind two Cd(II) centers through one terminal Ntriazolyl and one pyridylimine chelate unit in 1 and 2. For polymer 1, tridentate bridging ligands link Cd-(1,3-μ-SCN-) 1D inorganic chains to form a 2D layer network. The existence of Csbnd H⋯π and πsbnd π stacking interactions between 2D hybrid layers further gives rise to a 3D supramolecular network. In comparison with 1, polymer 2 shows a 2D layer network containing hexanuclear macrometallacyclic units. The 2D layers are staggered together through the combination of Csbnd H⋯π and πsbnd π stacking interactions and forming a 3D supramolecular structure. The luminescent properties of the polymers 1 and 2 were investigated in the solid state at room temperature.

  19. Improved Silicon Carbide Crystals Grown From Atomically Flat Surfaces

    NASA Technical Reports Server (NTRS)

    Neudeck, Philip G.

    2003-01-01

    The NASA Glenn Research Center is demonstrating that atomically flat (i.e., step-free) silicon carbide (SiC) surfaces are ideal for realizing greatly improved wide bandgap semiconductor films with lower crystal defect densities. Further development of these improved films could eventually enable harsh-environment electronics beneficial to jet engine and other aerospace and automotive applications, as well as much more efficient and compact power distribution and control. The technique demonstrated could also improve blue-light lasers and light-emitting-diode displays.

  20. Atomic, Crystal, Elastic, Thermal, Nuclear, and Other Properties of Beryllium

    SciTech Connect

    Goldberg, A

    2006-02-01

    This report is part of a series of documents that provide a background to those involved in the construction of beryllium components and their applications. This report is divided into five sub-sections: Atomic/Crystal Structure, Elastic Properties, Thermal Properties, Nuclear Properties, and Miscellaneous Properties. In searching through different sources for the various properties to be included in this report, inconsistencies were at times observed between these sources. In such cases, the values reported by the Handbook of Chemistry and Physics was usually used. In equations, except where indicated otherwise, temperature (T) is in degrees Kelvin.

  1. 2D silicon-based surface-normal vertical cavity photonic crystal waveguide array for high-density optical interconnects

    NASA Astrophysics Data System (ADS)

    Ahn, JaeHyun; Subbaraman, Harish; Zhu, Liang; Chakravarty, Swapnajit; Tutuc, Emanuel; Chen, Ray T.

    2013-02-01

    In this paper, we present the design guidelines, fabrication challenges and device evaluation results of a surface-normal photonic crystal waveguide array for high-density optical interconnects. We utilize the slow light effect of photonic crystals to increase the effective interaction length between photons and medium, which in turn can be used to decrease the physical length and make compact devices. The effect of the structural parameters variations on the guided mode are studied in order to provide a guideline for fabrication. Photonic crystal waveguides are vertically implemented in a silicon-on insulator substrate. Our structure possesses advantages such as universal design, CMOS compatibility, and simple fabrication process, suitable for high dense on-chip applications. Transmission results show increase of power near 1.67 μm wavelength, which agrees with our simulation results.

  2. Global Existence and Large Time Behavior of Strong Solutions to the 2-D Compressible Nematic Liquid Crystal Flows with Vacuum

    NASA Astrophysics Data System (ADS)

    Wang, Teng

    2016-09-01

    This paper is concerned with the strong solutions to the Cauchy problem of a simplified Ericksen-Leslie system of compressible nematic liquid crystals in two or three dimensions with vacuum as far field density. For strong solutions, some a priori decay rate (in large time) for the pressure, the spatial gradient of velocity field and the second spatial gradient of liquid crystal director field are obtained provided that the initial total energy is suitably small. Furthermore, with the help of the key decay rates, we establish the global existence and uniqueness of strong solutions (which may be of possibly large oscillations) in two spatial dimensions.

  3. Lamb-Dicke spectroscopy of atoms in a hollow-core photonic crystal fibre.

    PubMed

    Okaba, Shoichi; Takano, Tetsushi; Benabid, Fetah; Bradley, Tom; Vincetti, Luca; Maizelis, Zakhar; Yampol'skii, Valery; Nori, Franco; Katori, Hidetoshi

    2014-06-17

    Unlike photons, which are conveniently handled by mirrors and optical fibres without loss of coherence, atoms lose their coherence via atom-atom and atom-wall interactions. This decoherence of atoms deteriorates the performance of atomic clocks and magnetometers, and also hinders their miniaturization. Here we report a novel platform for precision spectroscopy. Ultracold strontium atoms inside a kagome-lattice hollow-core photonic crystal fibre are transversely confined by an optical lattice to prevent atoms from interacting with the fibre wall. By confining at most one atom in each lattice site, to avoid atom-atom interactions and Doppler effect, a 7.8-kHz-wide spectrum is observed for the (1)S0-(3)P1(m=0) transition. Atoms singly trapped in a magic lattice in hollow-core photonic crystal fibres improve the optical depth while preserving atomic coherence time.

  4. Lamb-Dicke spectroscopy of atoms in a hollow-core photonic crystal fibre.

    PubMed

    Okaba, Shoichi; Takano, Tetsushi; Benabid, Fetah; Bradley, Tom; Vincetti, Luca; Maizelis, Zakhar; Yampol'skii, Valery; Nori, Franco; Katori, Hidetoshi

    2014-01-01

    Unlike photons, which are conveniently handled by mirrors and optical fibres without loss of coherence, atoms lose their coherence via atom-atom and atom-wall interactions. This decoherence of atoms deteriorates the performance of atomic clocks and magnetometers, and also hinders their miniaturization. Here we report a novel platform for precision spectroscopy. Ultracold strontium atoms inside a kagome-lattice hollow-core photonic crystal fibre are transversely confined by an optical lattice to prevent atoms from interacting with the fibre wall. By confining at most one atom in each lattice site, to avoid atom-atom interactions and Doppler effect, a 7.8-kHz-wide spectrum is observed for the (1)S0-(3)P1(m=0) transition. Atoms singly trapped in a magic lattice in hollow-core photonic crystal fibres improve the optical depth while preserving atomic coherence time. PMID:24934478

  5. Lamb-Dicke spectroscopy of atoms in a hollow-core photonic crystal fibre

    NASA Astrophysics Data System (ADS)

    Okaba, Shoichi; Takano, Tetsushi; Benabid, Fetah; Bradley, Tom; Vincetti, Luca; Maizelis, Zakhar; Yampol'Skii, Valery; Nori, Franco; Katori, Hidetoshi

    2014-06-01

    Unlike photons, which are conveniently handled by mirrors and optical fibres without loss of coherence, atoms lose their coherence via atom-atom and atom-wall interactions. This decoherence of atoms deteriorates the performance of atomic clocks and magnetometers, and also hinders their miniaturization. Here we report a novel platform for precision spectroscopy. Ultracold strontium atoms inside a kagome-lattice hollow-core photonic crystal fibre are transversely confined by an optical lattice to prevent atoms from interacting with the fibre wall. By confining at most one atom in each lattice site, to avoid atom-atom interactions and Doppler effect, a 7.8-kHz-wide spectrum is observed for the 1S0-3P1(m=0) transition. Atoms singly trapped in a magic lattice in hollow-core photonic crystal fibres improve the optical depth while preserving atomic coherence time.

  6. Photon Molecules in Atomic Gases Trapped Near Photonic Crystal Waveguides

    NASA Astrophysics Data System (ADS)

    Douglas, James S.; Caneva, Tommaso; Chang, Darrick E.

    2016-07-01

    Realizing systems that support robust, controlled interactions between individual photons is an exciting frontier of nonlinear optics. To this end, one approach that has emerged recently is to leverage atomic interactions to create strong and spatially nonlocal interactions between photons. In particular, effective photonic interactions have been successfully created via interactions between atoms excited to Rydberg levels. Here, we investigate an alternative approach, in which atomic interactions arise via their common coupling to photonic crystal waveguides. This technique takes advantage of the ability to separately tailor the strength and range of interactions via the dispersion engineering of the structure itself, which can lead to qualitatively new types of phenomena. For example, much of the work on photon-photon interactions relies on the linear optical effect of electromagnetically induced transparency, in combination with the use of interactions to shift optical pulses into or out of the associated transparency window. Here, we identify a large new class of "correlated transparency windows," in which photonic states of a certain number and shape selectively propagate through the system. Through this technique, we show that molecular bound states of photon pairs can be created.

  7. Finite Element Method for Analysis of Band Structures of 2D Phononic Crystals with Archimedean-like tilings

    NASA Astrophysics Data System (ADS)

    Li, Jianbao; Wang, Yue-Sheng; Zhang, Chuanzeng

    2010-05-01

    In this paper, a finite element method based on the ABAQUS code and user subroutine is presented to evaluate the propagation of acoustic waves in the two-dimensional phononic crystals with Archimedean-like tilings. Two systems composed of cylinder scatters embedded in a host in Ladybug and Bathroom lattices are considered. Complete and accurate band structures and transmission spectra are obtained to identify the band gaps and eigenmodes. We found that Archimedean-like structures can have some advantages over the traditional square lattice regarding the completeness of the gap and its position and width. Also, due to the same square primitive unit cell and the first Brillouin zone, the two square-like lattices have similar acoustic response in lower bands. The results indicate that the finite element method is precise for the band structure computation of the complex phononic crystals with Archimedean tilings.

  8. 2D materials. Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage.

    PubMed

    Bonaccorso, Francesco; Colombo, Luigi; Yu, Guihua; Stoller, Meryl; Tozzini, Valentina; Ferrari, Andrea C; Ruoff, Rodney S; Pellegrini, Vittorio

    2015-01-01

    Graphene and related two-dimensional crystals and hybrid systems showcase several key properties that can address emerging energy needs, in particular for the ever growing market of portable and wearable energy conversion and storage devices. Graphene's flexibility, large surface area, and chemical stability, combined with its excellent electrical and thermal conductivity, make it promising as a catalyst in fuel and dye-sensitized solar cells. Chemically functionalized graphene can also improve storage and diffusion of ionic species and electric charge in batteries and supercapacitors. Two-dimensional crystals provide optoelectronic and photocatalytic properties complementing those of graphene, enabling the realization of ultrathin-film photovoltaic devices or systems for hydrogen production. Here, we review the use of graphene and related materials for energy conversion and storage, outlining the roadmap for future applications.

  9. Band structure of a 2D photonic crystal based on ferrofluids of Co(1-x)Znx Fe2O4 nanoparticles under perpendicular applied magnetic field

    NASA Astrophysics Data System (ADS)

    Lopez, Javier; Gonzalez, Luz Esther; Quinonez, Mario; Porras, Nelson; Zambrano, Gustavo; Gomez, Maria Elena

    2014-03-01

    Using a ferrfluid of cobalt-zinc ferrite nanoparticles Co(1 - x)ZnxFe2O4 coated with oleic acid and suspended in ethanol, we have fabricated a 2D photonic crystal (PC) by the application of an external magnetic field perpendicular to the plane of the ferrofluid. The 2D PC is made by rods of nanoparticles organized in a hexagonal structure. By means of the plane-wave expansion method, we study its photonic band structure (PBS) which depends on the effective permittivity and on the area ratio of the liquid phase. Additionaly, taking into account the Maxwell-Garnett theory we calculated the effective permittivity of the rods. We have found that the effective refractive index of the ferrofluid increases with its magnetization. Using these results we calculate the band structure of the photonic crystal at different applied magnetic fields, finding that the increase of the applied magnetic field shifts the band structure to lower frequencies with the appearance of more band gaps. Departamento de Física, Universidad del Valle, A.A. 25360, Cali, Colombia

  10. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys.

    PubMed

    Heiles, Sven; Logsdail, Andrew J; Schäfer, Rolf; Johnston, Roy L

    2012-02-21

    A genetic algorithm (GA) coupled with density functional theory (DFT) calculations is used to perform global optimisations for all compositions of 8-atom Au-Ag bimetallic clusters. The performance of this novel GA-DFT approach for bimetallic nanoparticles is tested for structures reported in the literature. New global minimum structures for various compositions are predicted and the 2D-3D transition is located. Results are explained with the aid of an analysis of the electronic density of states. The chemical ordering of the predicted lowest energy isomers are explained via a detailed analysis of the charge separation and mixing energies of the bimetallic clusters. Finally, dielectric properties are computed and the composition and dimensionality dependence of the electronic polarizability and dipole moment is discussed, enabling predictions to be made for future electric beam deflection experiments.

  11. Refinement of the experimental energy levels of higher {sup 2}D Rydberg states of the lithium atom with very accurate quantum mechanical calculations

    SciTech Connect

    Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik

    2011-05-21

    Very accurate variational non-relativistic calculations are performed for four higher Rydberg {sup 2}D states (1s{sup 2}nd{sup 1}, n= 8, ..., 11) of the lithium atom ({sup 7}Li). The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions and finite nuclear mass is used. The exponential parameters of the Gaussians are optimized using the variational method with the aid of the analytical energy gradient determined with respect to those parameters. The results of the calculations allow for refining the experimental energy levels determined with respect to the {sup 2}S 1s{sup 2}2s{sup 1} ground state.

  12. An analysis of electrochemical energy storage using electrodes fabricated from atomically thin 2D structures of MoS2, graphene and MoS2/graphene composites

    NASA Astrophysics Data System (ADS)

    Huffstutler, Jacob D.

    The behavior of 2D materials has become of great interest in the wake of development of electrochemical double-layer capacitors (EDLCs) and the discovery of monolayer graphene by Geim and Novoselov. This study aims to analyze the response variance of 2D electrode materials for EDLCs prepared through the liquid-phase exfoliation method when subjected to differing conditions. Once exfoliated, samples are tested with a series of structural characterization methods, including tunneling electron microscopy, atomic force microscopy, Raman spectroscopy, and x-ray photoelectron spectroscopy. A new ionic liquid for EDLC use, 1-butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate is compared in performance to 6M potassium hydroxide aqueous electrolyte. Devices composed of liquid-phase exfoliated graphene / MoS2 composites are analyzed by concentration for ideal performance. Device performance under cold extreme temperatures for the ionic fluid is presented as well. A brief overview of by-layer analysis of graphene electrode materials is presented as-is. All samples were tested with cyclic voltammetry, galvanostatic charge-discharge, and electrochemical impedance spectroscopy, with good capacitive results. The evolution of electrochemical behavior through the altered parameters is tracked as well.

  13. Accelerating NLTE radiative transfer by means of the Forth-and-Back Implicit Lambda Iteration: A two-level atom line formation in 2D Cartesian coordinates

    NASA Astrophysics Data System (ADS)

    Milić, Ivan; Atanacković, Olga

    2014-10-01

    State-of-the-art methods in multidimensional NLTE radiative transfer are based on the use of local approximate lambda operator within either Jacobi or Gauss-Seidel iterative schemes. Here we propose another approach to the solution of 2D NLTE RT problems, Forth-and-Back Implicit Lambda Iteration (FBILI), developed earlier for 1D geometry. In order to present the method and examine its convergence properties we use the well-known instance of the two-level atom line formation with complete frequency redistribution. In the formal solution of the RT equation we employ short characteristics with two-point algorithm. Using an implicit representation of the source function in the computation of the specific intensities, we compute and store the coefficients of the linear relations J=a+bS between the mean intensity J and the corresponding source function S. The use of iteration factors in the ‘local’ coefficients of these implicit relations in two ‘inward’ sweeps of 2D grid, along with the update of the source function in other two ‘outward’ sweeps leads to four times faster solution than the Jacobi’s one. Moreover, the update made in all four consecutive sweeps of the grid leads to an acceleration by a factor of 6-7 compared to the Jacobi iterative scheme.

  14. Synthesis and Crystal Structures of Zirconium Phosphate Fluorides with New 2D and 3D Structure Types

    NASA Astrophysics Data System (ADS)

    Wloka, Martin; Troyanov, Sergei I.; Kemnitz, Erhard

    2000-01-01

    Three new zirconium phosphate fluorides, [amH2]0.5 [Zr2(PO4)(HPO4)2F2]·0.5H2O (1), [amH2]1.5[Zr3(PO4)3F6]·1.5H2O (2) (am=trans-1,4-diaminocyclohexane for 1 and 2), and [amH2]0.5[Zr3(PO4)3(HPO4)F2]·1.5H2O (am=2,2-dimethyl-1,3-diaminopropane) (3), were synthesized under hydrothermal conditions and structurally characterized. Zr is octahedrally coordinated in all three structures. In 1, the octahedra consist of ZrO6 and ZrO4F2 units. Compound 2 is made exclusively of ZrO4F2. In 3, there are three different types of Zr-octahedra, namely, ZrO6, ZrO5F, and ZrO4F2. The Zr octahedra and PO4 tetrahedra are connected via non-OH oxygen atoms. In 1 and 2, all F atoms are terminal, whereas in 3, one of the two F atoms bridges between the ZrO5F and ZrO4F2 octahedra. In structures 1 and 2 with higher F/Zr ratios, two-dimensional inorganic networks exist. The inorganic sheets are connected by the protonated templates via N-H···F and in 1 additionally by O-H···F hydrogen bonds. In 3, the lower F/Zr ratio results in the formation of a three-dimensional inorganic framework with characteristic 'double' channels in which the highly disordered templates are located. The existence of several structure types in the ZrPOF-n family is discussed on the basis of different template geometry and F/Zr ratios.

  15. Enhancing Thermophotovoltaics: 2D photonic crystals and Surface Plasmon Resonance to Increase the efficiency of GaSb

    NASA Astrophysics Data System (ADS)

    Shemelya, Corey; DeMeo, Dante; Vandervelde, Thomas

    2010-03-01

    For many years researchers have attempted to efficiently harvest waste heat via thermophotovoltics (TPVs). The low quantum efficiency (QE; i.e. the probability that a photon will be absorbed) in most cells is probably the biggest limiting factor in achieving an economically viable device and directly affects the conversion efficiency (CE; i.e. the probability that a photon will be converted into a carrier that is collected). In many cases, top of the line TPV cells might only have a CE of 20 percent. Recent advances have enabled the creation of novel structures to enhance the absorption and the conversion of the incident thermal photons. In particular, photonic crystals (PhC) and surface plasmon (SP) interface enhancements have been shown to increase the efficiency of photon to current conversions for infrared photodetectors. Here, we report on the enhancement of photon conversion by integration of PhC and SP structures into the TPV cells. Photonic crystals consisting of rods of either air or dielectric surface-passivation material are placed into the base semiconductor TPV cells to increase duration of thermal photon absorption, resulting in significantly enhanced QE and CE. The ability to harvest waste heat for energy will help make many processes more energy efficient, a critical component in ushering the USA into an era of energy independence.

  16. Influence of elliptical shaped holes on the sensitivity and Q factor in 2D photonic crystals sensor

    NASA Astrophysics Data System (ADS)

    Benmerkhi, A.; Bouchemat, M.; Bouchemat, T.

    2016-07-01

    We theoretically investigate the refractive index sensor based on L2 photonic crystal cavity where neighboring holes are locally infiltrated with polymers. The photonic crystal is composed of periodic triangular hole array patterned perpendicularly to an InP-based confining heterostructure. The number of the holes surrounding a L2 cavity and their shape were modified in order to optimize the sensitivity and quality factor. From this study we have selected two structures that have good results. The first one is called locally which has a very high Q factor and a good sensitivity. Their values are 6.03 × 106 and 163 nm/RIU, respectively. The second optimized structure is called design B, which has a high sensitivity toward 227.78 nm/RIU with a Q factor of 5 × 105. The calculated detect limit for the two designs are lower than 1.59 × 10-6 and 1.4 × 10-5 RIU, respectively.

  17. From atoms to steps: The microscopic origins of crystal evolution

    NASA Astrophysics Data System (ADS)

    Patrone, Paul N.; Einstein, T. L.; Margetis, Dionisios

    2014-07-01

    The Burton-Cabrera-Frank (BCF) theory of crystal growth has been successful in describing a wide range of phenomena in surface physics. Typical crystal surfaces are slightly misoriented with respect to a facet plane; thus, the BCF theory views such systems as composed of staircase-like structures of steps separating terraces. Adsorbed atoms (adatoms), which are represented by a continuous density, diffuse on terraces, and steps move by absorbing or emitting these adatoms. Here we shed light on the microscopic origins of the BCF theory by deriving a simple, one-dimensional (1D) version of the theory from an atomistic, kinetic restricted solid-on-solid (KRSOS) model without external material deposition. We define the time-dependent adatom density and step position as appropriate ensemble averages in the KRSOS model, thereby exposing the non-equilibrium statistical mechanics origins of the BCF theory. Our analysis reveals that the BCF theory is valid in a low adatom-density regime, much in the same way that an ideal gas approximation applies to dilute gasses. We find conditions under which the surface remains in a low-density regime and discuss the microscopic origin of corrections to the BCF model.

  18. Rydberg atoms in hollow-core photonic crystal fibres.

    PubMed

    Epple, G; Kleinbach, K S; Euser, T G; Joly, N Y; Pfau, T; Russell, P St J; Löw, R

    2014-06-19

    The exceptionally large polarizability of highly excited Rydberg atoms-six orders of magnitude higher than ground-state atoms--makes them of great interest in fields such as quantum optics, quantum computing, quantum simulation and metrology. However, if they are to be used routinely in applications, a major requirement is their integration into technically feasible, miniaturized devices. Here we show that a Rydberg medium based on room temperature caesium vapour can be confined in broadband-guiding kagome-style hollow-core photonic crystal fibres. Three-photon spectroscopy performed on a caesium-filled fibre detects Rydberg states up to a principal quantum number of n=40. Besides small energy-level shifts we observe narrow lines confirming the coherence of the Rydberg excitation. Using different Rydberg states and core diameters we study the influence of confinement within the fibre core after different exposure times. Understanding these effects is essential for the successful future development of novel applications based on integrated room temperature Rydberg systems.

  19. Thermospheric atomic oxygen concentrations from WINDII O+(2P→2D) 732 nm emission: Comparisons with the NRLMSISE-00 and C-IAM models and with GUVI observations

    NASA Astrophysics Data System (ADS)

    Shepherd, Gordon G.; Cho, Young-Min; Fomichev, Victor I.; Martynenko, Oleg V.

    2016-09-01

    Thermospheric atomic oxygen concentrations have been retrieved from observations by the Wind Imaging Interferometer (WINDII) O+(2P→2D) 732 and 733 nm emissions and are compared with results obtained by the Global Ultraviolet Imager (GUVI). Although the observations compared were taken ten years apart, the periods were selected on the basis of solar activity, using the Canadian Ionosphere and Atmosphere Model (C-IAM) to bridge the time gap. Results from all of these were compared with those from the Naval Research Laboratory Mass Spectrometer and Incoherent Scatter (NRLMSISE-00) model. Comparisons were made on the basis of F10.7 solar flux, day of year, local time, season, latitude and longitude. The WINDII local time variations showed enhanced values for the Northern spring season. Latitude and longitude plots showed smooth variations for NRLMSISE-00 and large variations for both WINDII and GUVI observations; in particular a depression in atomic oxygen concentration around 40 °S latitude and 100 °E longitude that is tentatively identified with a longitudinal wave 1 that does not propagate in local time but has an annual variation. The averaged values showed the WINDII values to be 0.75 that of NRLMSISE-00 compared with 0.80 for GUVI. Thus the WINDII values agreed with those of GUVI to within 6%, although taken 10 years apart.

  20. Atom-atom interactions around the band edge of a photonic crystal waveguide

    NASA Astrophysics Data System (ADS)

    Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.

    2016-09-01

    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)e±ikxxE(x)∝e±ikxx outside the bandgap to localized fields E(x)e-κx|x|E(x)∝e-κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1D1 line of atomic cesium for N¯=3.0±0.5

  1. Lamb-Dicke spectroscopy of atoms in a hollow-core photonic crystal fibre

    PubMed Central

    Okaba, Shoichi; Takano, Tetsushi; Benabid, Fetah; Bradley, Tom; Vincetti, Luca; Maizelis, Zakhar; Yampol'skii, Valery; Nori, Franco; Katori, Hidetoshi

    2014-01-01

    Unlike photons, which are conveniently handled by mirrors and optical fibres without loss of coherence, atoms lose their coherence via atom–atom and atom–wall interactions. This decoherence of atoms deteriorates the performance of atomic clocks and magnetometers, and also hinders their miniaturization. Here we report a novel platform for precision spectroscopy. Ultracold strontium atoms inside a kagome-lattice hollow-core photonic crystal fibre are transversely confined by an optical lattice to prevent atoms from interacting with the fibre wall. By confining at most one atom in each lattice site, to avoid atom–atom interactions and Doppler effect, a 7.8-kHz-wide spectrum is observed for the 1S0−3P1(m=0) transition. Atoms singly trapped in a magic lattice in hollow-core photonic crystal fibres improve the optical depth while preserving atomic coherence time. PMID:24934478

  2. Design of a quasi-2D photonic crystal optomechanical cavity with tunable, large x2-coupling.

    PubMed

    Kalaee, M; Paraïso, T K; Pfeifer, H; Painter, O

    2016-09-19

    We present the optical and mechanical design of a mechanically compliant quasi-two-dimensional photonic crystal cavity formed from thin-film silicon in which a pair of linear nanoscale slots are used to create two coupled high-Q optical resonances. The optical cavity supermodes, whose frequencies are designed to lie in the 1500 nm wavelength band, are shown to interact strongly with mechanical resonances of the structure whose frequencies range from a few MHz to a few GHz. Depending upon the symmetry of the mechanical modes and the symmetry of the slot sizes, we show that the optomechanical coupling between the optical supermodes can be either linear or quadratic in the mechanical displacement amplitude. Tuning of the nanoscale slot size is also shown to adjust the magnitude and sign of the cavity supermode splitting 2J, enabling near-resonant motional scattering between the two optical supermodes and greatly enhancing the x2-coupling strength. Specifically, for the fundamental flexural mode of the central nanobeam of the structure at 10 MHz the per-phonon linear cross-mode coupling rate is calculated to be g˜+-/2π=1MHz, corresponding to a per-phonon x2-coupling rate of g˜'/2π=1kHz for a mode splitting 2J/2π = 1 GHz which is greater than the radiation-limited supermode linewidths. PMID:27661874

  3. All-optical XOR and OR logic gates based on line and point defects in 2-D photonic crystal

    NASA Astrophysics Data System (ADS)

    Goudarzi, Kiyanoosh; Mir, Ali; Chaharmahali, Iman; Goudarzi, Dariush

    2016-04-01

    In this paper, we have proposed an all-optical logic gate structure based on line and point defects created in the two dimensional square lattice of silicon rods in air photonic crystals (PhCs). Line defects are embedded in the DX and DZ directions of the momentum space. The device has two input and two output ports. It has been shown analytically whether the initial phase difference between the two input beams is π/2, they interfere together constructively or destructively to realize the logical functions. The simulation results show that the device can acts as a XOR and an OR logic gate. It is applicable in the frequency range of 0-0.45 (a/λ), however we set it at (a/λ=) 0.419 for low dispersion condition, correspondingly the lambda is equal to 1.55 μm. The maximum delay time to response to the input signals is about 0.4 ps, hence the speed of the device is about 2.5 THz. Also 6.767 dB is the maximum contrast ratio of the device.

  4. Valley-spin polarization in the magneto-optical response of silicene and other similar 2D crystals.

    PubMed

    Tabert, C J; Nicol, E J

    2013-05-10

    We calculate the magneto-optical conductivity and electronic density of states for silicene, the silicon equivalent of graphene, and similar crystals such as germanene. In the presence of a perpendicular magnetic field and electric field gating, we note that four spin- and valley-polarized levels can be seen in the density of states, and transitions between these levels lead to similarly polarized absorption lines in the longitudinal, transverse Hall, and circularly polarized dynamic conductivity. While previous spin and valley polarization predicted for the conductivity is only present in the response to circularly polarized light, we show that distinct spin and valley polarization can also be seen in the longitudinal magneto-optical conductivity at experimentally attainable energies. The frequency of the absorption lines may be tuned by the electric and magnetic field to onset in a range varying from THz to the infrared. This potential to isolate charge carriers of definite spin and valley label may make silicene a promising candidate for spin- and valleytronic devices.

  5. Self-energy shift of the energy levels of atomic hydrogen in photonic crystal medium

    NASA Astrophysics Data System (ADS)

    Gainutdinov, R. Kh; Khamadeev, M. A.; Steryakov, O. V.; Ziyatdinova, K. A.; Salakhov, M. Kh

    2016-05-01

    Corrections to the average kinetic energy of atomic electrons caused by the change in electron mass in the photonic crystal medium are investigated. Corresponding shift of energy levels of atoms placed in a photonic crystal is shown to be of order of the ordinary Lamb shift.

  6. Optical filter based on contra-directional waveguide coupling in a 2D photonic crystal with square lattice of dielectric rods.

    PubMed

    Xu, Zhenfeng; Wang, Jiangang; He, Qingsheng; Cao, Liangcai; Su, Ping; Jin, Guofan

    2005-07-25

    A coupler-type optical filter in 2D photonic crystal (PhC) with square lattice of dielectric rods in air is presented. The reduced-index and increased-index waveguides of filter have dispersion curves with opposite slopes to realize contra-directional coupling, and the point of anti-crossing is designed below the light line to avoid vertical radiation. The filter has a broad operable bandwidth due to the absence of mini stop bands. The transmission properties are analyzed using coupled modes theory (CMT) and simulated using the finite-difference time-domain (FDTD) method. The results show that a filtering bandwidth of 4 nm can be achieved in the range of 1500~1600 nm, and over 83% drop coefficient is obtained.

  7. Crystal structure and temperature-dependent fluorescent property of a 2D cadmium (II) complex based on 3,6-dibromobenzene-1,2,4,5-tetracarboxylic acid

    NASA Astrophysics Data System (ADS)

    Zhang, Liang-Liang; Guo, Yu; Wei, Yan-Hui; Guo, Jie; Wang, Xing-Po; Sun, Dao-Feng

    2013-04-01

    A new cadmium (II) organic coordination polymers [Cd(dbtec)0.5(H2O)3]·H2O (1), has been constructed based on 3,6-dibromobenzene-1,2,4,5-tetracarboxylic acid (H4dbtec), and characterized by elemental analysis (EA), infrared spectroscopy (IR), powder X-ray diffraction (PXRD), and single crystal X-ray diffraction. In 1, μ2-η1:η1 and μ4-η2:η2 dbtec ligands link four hepta-coordinated CdII ions to form a 2D 44 topological layer structure, which is further connected into an interesting 3D network by hydrogen bond and Br⋯O halogen bond. Moreover, the thermal stabilities, solid ultraviolet spectroscopy and temperature-dependent fluorescent properties of 1 were investigated.

  8. Crystal structure and antiferromagnetic ordering of quasi-2D [Cu(HF{sub 2})(pyz){sub 2}]TaF{sub 6} (pyz = pyrazine).

    SciTech Connect

    Manson, J. L.; Schlueter, J. A.; McDonald, R. D.; Singleton, J.; Materials Science Division; Eastern Washington Univ.; LANL

    2010-04-01

    The crystal structure of the title compound was determined by X-ray diffraction at 90 and 295 K. Copper(II) ions are coordinated to four bridging pyz ligands to form square layers in the ab-plane. Bridging HF{sub 2}{sup -} ligands join the layers together along the c-axis to afford a tetragonal, three-dimensional (3D) framework that contains Taf{sub 6}{sup -} anions in every cavity. At 295 K, the pyz rings lie exactly perpendicular to the layers and cooling to 90 K induces a canting of those rings. Magnetically, the compound exhibits 2D antiferromagnetic correlations within the 2D layers with an exchange interaction of -13.1(1) K. Weak interlayer interactions, as mediated by Cu-F-H-F-Cu, leads to long-range magnetic order below 4.2 K. Pulsed-field magnetization data at 0.5 K show a concave curvature with increasing B and reveal a saturation magnetization at 35.4 T.

  9. An atomic-scale model of fcc crystal-growth

    NASA Astrophysics Data System (ADS)

    van de Waal, B. W.

    1991-03-01

    Nearly perfect fcc growth may be simulated by the application of a simple growth-algorithm — only sites that are at least 4-coordinated are occupied — to a selected seed. The seed is a 22-atom cluster, being the smallest close-packed structure with two crossing stacking-faults. The stacking-faults produce active surface-sites, that can not be exhausted by occupation; they are arranged in non-vanishing steps, similar to those produced by screw-dislocations. The algorithm prevents further stacking-faults, and ensures ABC-stacking of close-packed (111)-layers, characteristic of the fcc structure. The same algorithm would not produce further growth of perfect fcc clusters or of Mackay icosahedra. It is proposed that the ability to grow fast under near-equilibrium conditions is a better criterion to select clusters as precursors of the bulk-structure than their cohesive energy. The crystal structure problem of the rare gases — why fcc, not hcp? — is discussed in connection with the apparent impossibility to simulate hcp growth by an analogous procedure.

  10. Protein crystals as scanned probes for recognition atomic force microscopy.

    PubMed

    Wickremasinghe, Nissanka S; Hafner, Jason H

    2005-12-01

    Lysozyme crystal growth has been localized at the tip of a conventional silicon nitride cantilever through seeded nucleation. After cross-linking with glutaraldehyde, lysozyme protein crystal tips image gold nanoparticles and grating standards with a resolution comparable to that of conventional tips. Force spectra between the lysozyme crystal tips and surfaces covered with antilysozyme reveal an adhesion force that drops significantly upon blocking with free lysozyme, thus confirming that lysozyme crystal tips can detect molecular recognition interactions.

  11. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    PubMed

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid.

  12. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    PubMed

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid. PMID:27363680

  13. In situ reaction mechanism studies on the Ti(NMe{sub 2}){sub 2}(O{sup i}Pr){sub 2}-D{sub 2}O and Ti(O{sup i}Pr){sub 3}[MeC(N{sup i}Pr){sub 2}]-D{sub 2}O atomic layer deposition processes

    SciTech Connect

    Tomczak, Yoann Knapas, Kjell; Leskelä, Markku; Ritala, Mikko

    2014-01-15

    Reaction mechanisms in the Ti(NMe{sub 2}){sub 2}(O{sup i}Pr){sub 2}-D{sub 2}O and Ti(O{sup i}Pr){sub 3}[MeC(N{sup i}Pr){sub 2}] [also written Ti(O{sup i}Pr){sub 3}(N{sup i}Pr-Me-amd)]-D{sub 2}O atomic layer deposition processes were studied in situ with quartz crystal microbalance (QCM) and quadrupole mass spectrometry (QMS) at 275 °C. For the Ti(NMe{sub 2}){sub 2}(O{sup i}Pr){sub 2}-D{sub 2}O process, both QCM and QMS results indicated adsorption of the Ti(NMe{sub 2}){sub 2}(O{sup i}Pr){sub 2} molecule through an exchange of at least one of its –NMe{sub 2} ligands with surface hydroxyl groups. Regarding the Ti(O{sup i}Pr){sub 3}(N{sup i}Pr-Me-amd)-D{sub 2}O process, a mismatch between the QCM and QMS results revealed more complex reactions: the decomposition of the [MeC(N{sup i}Pr){sub 2}] [also written (N{sup i}Pr-Me-amd)] ligand is suggested by the shape of the QCM data and the intensity of the QMS signals belonging to fragments of the [MeC(N{sup i}Pr){sub 2}] [also written (N{sup i}Pr-Me-amd)] ligand. A simple calculation model associating the growth rate per cycle of a crystalline film and the surface area taken by the ligands remaining after saturation was also used to support the decomposition of the [MeC(N{sup i}Pr){sub 2}] [also written (N{sup i}Pr-Me-amd)] ligand. The observed high growth rate is incompatible with the whole [MeC(N{sup i}Pr){sub 2}] (also written [N{sup i}Pr-Me-amd)] ligand remaining on the surface.

  14. Entanglement manipulation by atomic position in photonic crystals

    NASA Astrophysics Data System (ADS)

    Wu, Yunan; Wang, Jing; Mo, Minglun; Zhang, Hanzhuang

    2015-12-01

    We consider two entangled atoms, each of which is embedded in a coherent photonic-band-gap (PBG) reservoir. The effect of the atomic embedded position on the entanglement of the two-atom system is studied. We find that the embedded position of the atom plays an important role in the dynamics of entanglement. The variation of the atomic position can lead to the shift between entanglement sudden death and the entanglement trapping. We also consider the entanglement transfer between different subsystems. Our results could be applied to manipulation of entanglement in nanostructured materials.

  15. Thermally-induced single-crystal-to-single-crystal transformations from a 2D two-fold interpenetrating square lattice layer to a 3D four-fold interpenetrating diamond framework and its application in dye-sensitized solar cells.

    PubMed

    Gao, Song; Fan, Rui Qing; Wang, Xin Ming; Wei, Li Guo; Song, Yang; Du, Xi; Xing, Kai; Wang, Ping; Yang, Yu Lin

    2016-07-28

    In this work, a rare 2D → 3D single-crystal-to-single-crystal transformation (SCSC) is observed in metal-organic coordination complexes, which is triggered by thermal treatment. The 2D two-fold interpenetrating square lattice layer [Cd(IBA)2]n (1) is irreversibly converted into a 3D four-fold interpenetrating diamond framework {[Cd(IBA)2(H2O)]·2.5H2O}n (2) (HIBA = 4-(1H-imidazol-1-yl)benzoic acid). Consideration is given to these two complexes with different interpenetrating structures and dimensionality, and their influence on photovoltaic properties are studied. Encouraged by the UV-visible absorption and HOMO-LUMO energy states matched for sensitizing TiO2, the two complexes are employed in combination with N719 in dye-sensitized solar cells (DSSCs) to compensate absorption in the ultraviolet and blue-violet region, offset competitive visible light absorption of I3(-) and reducing charge the recombination of injected electrons. After co-sensitization with 1 and 2, the device co-sensitized by 1/N719 and 2/N719 to yield overall efficiencies of 7.82% and 8.39%, which are 19.94% and 28.68% higher than that of the device sensitized only by N719 (6.52%). Consequently, high dimensional interpenetrating complexes could serve as excellent co-sensitizers and have application in DSSCs. PMID:27356177

  16. Thermally-induced single-crystal-to-single-crystal transformations from a 2D two-fold interpenetrating square lattice layer to a 3D four-fold interpenetrating diamond framework and its application in dye-sensitized solar cells.

    PubMed

    Gao, Song; Fan, Rui Qing; Wang, Xin Ming; Wei, Li Guo; Song, Yang; Du, Xi; Xing, Kai; Wang, Ping; Yang, Yu Lin

    2016-07-28

    In this work, a rare 2D → 3D single-crystal-to-single-crystal transformation (SCSC) is observed in metal-organic coordination complexes, which is triggered by thermal treatment. The 2D two-fold interpenetrating square lattice layer [Cd(IBA)2]n (1) is irreversibly converted into a 3D four-fold interpenetrating diamond framework {[Cd(IBA)2(H2O)]·2.5H2O}n (2) (HIBA = 4-(1H-imidazol-1-yl)benzoic acid). Consideration is given to these two complexes with different interpenetrating structures and dimensionality, and their influence on photovoltaic properties are studied. Encouraged by the UV-visible absorption and HOMO-LUMO energy states matched for sensitizing TiO2, the two complexes are employed in combination with N719 in dye-sensitized solar cells (DSSCs) to compensate absorption in the ultraviolet and blue-violet region, offset competitive visible light absorption of I3(-) and reducing charge the recombination of injected electrons. After co-sensitization with 1 and 2, the device co-sensitized by 1/N719 and 2/N719 to yield overall efficiencies of 7.82% and 8.39%, which are 19.94% and 28.68% higher than that of the device sensitized only by N719 (6.52%). Consequently, high dimensional interpenetrating complexes could serve as excellent co-sensitizers and have application in DSSCs.

  17. Syntheses, crystal structures, and characterization of three 1D, 2D and 3D complexes based on mixed multidentate N- and O-donor ligands

    NASA Astrophysics Data System (ADS)

    Yang, Huai-Xia; Liang, Zhen; Hao, Bao-Lian; Meng, Xiang-Ru

    2014-10-01

    Three new 1D to 3D complexes, namely, {[Ni(btec)(Himb)2(H2O)2]·6H2O}n (1), {[Cd(btec)0.5(imb)(H2O)]·1.5H2O}n (2), and {[Zn(btec)0.5(imb)]·H2O}n (3) (H4btec=1,2,4,5-benzenetetracarboxylic acid, imb=2-(1H-imidazol-1-methyl)-1H-benzimidazole) have been synthesized by adjusting the central metal ions. Single-crystal X-ray diffraction analyses reveal that complex 1 possesses a 1D chain structure which is further extended into the 3D supramolecular architecture via hydrogen bonds. Complex 2 features a 2D network with Schla¨fli symbol (53·62·7)(52·64). Complex 3 presents a 3D framework with a point symbol of (4·64·8)(42·62·82). Moreover, their IR spectra, PXRD patterns, thermogravimetric curves, and luminescent emissions were studied at room temperature.

  18. Rydberg atoms inside hollow-core photonic crystal fibres

    NASA Astrophysics Data System (ADS)

    Löw, Robert; Epple, Georg; Kleinbach, Kathrin; Euser, Tijmen; Joly, Nicolas; Pfau, Tilman; Russell, Philip

    2014-05-01

    Rydberg atoms have peculiar properties as enhanced sensitivities to AC/DC electric fields or exaggerated strong interactions between them, leading to optical non-linearities on the single photon level. These properties are mostly studied with spectroscopic methods often limited by the free space diffraction limit. This can be avoided by confining Rydberg atoms inside hollow core fibres offering a perfect match of guided light modes with the atomic gas in terms of atom-light coupling. Additionally we choose Kagome type fibres due to their extremely thin structures, promising a reduced atom wall coupling. With coherent three photon spectroscopy we can show that Rydberg atoms can be excited within these fibres up to states of n = 46 without severe perturbations by the fibre environment.

  19. Crystallized and amorphous vortices in rotating atomic-molecular Bose-Einstein condensates.

    PubMed

    Liu, Chao-Fei; Fan, Heng; Gou, Shih-Chuan; Liu, Wu-Ming

    2014-02-27

    Vortex is a topological defect with a quantized winding number of the phase in superfluids and superconductors. Here, we investigate the crystallized (triangular, square, honeycomb) and amorphous vortices in rotating atomic-molecular Bose-Einstein condensates (BECs) by using the damped projected Gross-Pitaevskii equation. The amorphous vortices are the result of the considerable deviation induced by the interaction of atomic-molecular vortices. By changing the atom-molecule interaction from attractive to repulsive, the configuration of vortices can change from an overlapped atomic-molecular vortices to carbon-dioxide-type ones, then to atomic vortices with interstitial molecular vortices, and finally into independent separated ones. The Raman detuning can tune the ratio of the atomic vortex to the molecular vortex. We provide a phase diagram of vortices in rotating atomic-molecular BECs as a function of Raman detuning and the strength of atom-molecule interaction.

  20. Crystallized and amorphous vortices in rotating atomic-molecular Bose-Einstein condensates

    PubMed Central

    Liu, Chao-Fei; Fan, Heng; Gou, Shih-Chuan; Liu, Wu-Ming

    2014-01-01

    Vortex is a topological defect with a quantized winding number of the phase in superfluids and superconductors. Here, we investigate the crystallized (triangular, square, honeycomb) and amorphous vortices in rotating atomic-molecular Bose-Einstein condensates (BECs) by using the damped projected Gross-Pitaevskii equation. The amorphous vortices are the result of the considerable deviation induced by the interaction of atomic-molecular vortices. By changing the atom-molecule interaction from attractive to repulsive, the configuration of vortices can change from an overlapped atomic-molecular vortices to carbon-dioxide-type ones, then to atomic vortices with interstitial molecular vortices, and finally into independent separated ones. The Raman detuning can tune the ratio of the atomic vortex to the molecular vortex. We provide a phase diagram of vortices in rotating atomic-molecular BECs as a function of Raman detuning and the strength of atom-molecule interaction. PMID:24573303

  1. Spatial crystal imaging by means of atomic electron holography

    NASA Astrophysics Data System (ADS)

    Luehr, Tobias; Winkelmann, Aimo; Nolze, Gert; Westphal, Carsten

    2015-03-01

    The determination of atom structures is the key for the understanding of basic functional properties of matter or for designing new high-tech materials. For structure determination, holography is a very attractive option, since this method enables lensless three-dimensional imaging. In principle, x-ray photoelectron diffraction (XPD) experiments correspond to a microscopic holography setup. The electron diffraction pattern is highly sensitive to the local structure of the emitter environment, since the emitting atom is located in the near-field of the scattering atoms. Hence, holographic reconstructions of XPD-patterns should yield a spatial image of the sample's atom arrangement. However, anisotropic electron scattering and multiple scattering effects generally cause strong artifacts in the reconstruction. In this contribution we show how to circumvent this problem with electrons at kinetic energies of Ekin >= 10 keV. The resulting spatial images contain hundreds of clearly separated atoms at their correct locations. Furthermore, XPD-patterns allow an element-specific assignment of the reconstructed atoms within the image. This is the first demonstration of true atom imaging following Dennis Gabor's idea of electron holography.

  2. Syntheses, crystal structures, and characterization of three 1D, 2D and 3D complexes based on mixed multidentate N- and O-donor ligands

    SciTech Connect

    Yang, Huai-Xia; Liang, Zhen; Hao, Bao-Lian; Meng, Xiang-Ru

    2014-10-15

    Three new 1D to 3D complexes, namely, ([Ni(btec)(Himb){sub 2}(H{sub 2}O){sub 2}]·6H{sub 2}O){sub n} (1), ([Cd(btec){sub 0.5}(imb)(H{sub 2}O)]·1.5H{sub 2}O){sub n} (2), and ([Zn(btec){sub 0.5}(imb)]·H{sub 2}O){sub n} (3) (H{sub 4}btec=1,2,4,5-benzenetetracarboxylic acid, imb=2-(1H-imidazol-1-methyl)-1H-benzimidazole) have been synthesized by adjusting the central metal ions. Single-crystal X-ray diffraction analyses reveal that complex 1 possesses a 1D chain structure which is further extended into the 3D supramolecular architecture via hydrogen bonds. Complex 2 features a 2D network with Schla¨fli symbol (5{sup 3}·6{sup 2}·7)(5{sup 2}·6{sup 4}). Complex 3 presents a 3D framework with a point symbol of (4·6{sup 4}·8)(4{sup 2}·6{sup 2}·8{sup 2}). Moreover, their IR spectra, PXRD patterns, thermogravimetric curves, and luminescent emissions were studied at room temperature. - Graphical abstract: Three new 1D to 3D complexes with different structural and topological motifs have been obtained by modifying the central metal ions. Additionally, their IR, TG analyses and fluorescent properties are also investigated. - Highlights: • Three complexes based on mixed multidentate N- and O-donor ligands. • The complexes are characterized by IR, luminescence and TGA techniques. • Benzenetetracarboxylates display different coordination modes in complexes 1–3. • Changing the metal ions can result in complexes with completely different structures.

  3. All-atom crystal simulations of DNA and RNA duplexes

    PubMed Central

    Liu, Chunmei; Janowski, Pawel A.; Case, David A.

    2014-01-01

    Background Molecular dynamics simulations can complement experimental measures of structure and dynamics of biomolecules. The quality of such simulations can be tested by comparisons to models refined against experimental crystallographic data. Methods We report simulations of a DNA and RNA duplex in their crystalline environment. The calculations mimic the conditions for PDB entries 1D23 [d(CGATCGATCG)2] and 1RNA [(UUAUAUAUAUAUAA)2], and contain 8 unit cells, each with 4 copies of the Watson-Crick duplex; this yields in aggregate 64 µs of duplex sampling for DNA and 16 µs for RNA. Results The duplex structures conform much more closely to the average structure seen in the crystal than do structures extracted from a solution simulation with the same force field. Sequence-dependent variations in helical parameters, and in groove widths, are largely maintained in the crystal structure, but are smoothed out in solution. However, the integrity of the crystal lattice is slowly degraded in both simulations, with the result that the interfaces between chains become heterogeneous. This problem is more severe for the DNA crystal, which has fewer inter-chain hydrogen bond contacts than does the RNA crystal. Conclusions Crystal simulations using current force fields reproduce many features of observed crystal structures, but suffer from a gradual degradation of the integrity of the crystal lattice. General significance The results offer insights into force-field simulations that tests their ability to preserve weak interactions between chains, which will be of importance also in non-crystalline applications that involve binding and recognition. PMID:25255706

  4. Chiral Asymmetric Structures in Aspartic Acid and Valine Crystals Assessed by Atomic Force Microscopy.

    PubMed

    Teschke, Omar; Soares, David Mendez

    2016-03-29

    Structures of crystallized deposits formed by the molecular self-assembly of aspartic acid and valine on silicon substrates were imaged by atomic force microscopy. Images of d- and l-aspartic acid crystal surfaces showing extended molecularly flat sheets or regions separated by single molecule thick steps are presented. Distinct orientation surfaces were imaged, which, combined with the single molecule step size, defines the geometry of the crystal. However, single molecule step growth also reveals the crystal chirality, i.e., growth orientations. The imaged ordered lattice of aspartic acid (asp) and valine (val) mostly revealed periodicities corresponding to bulk terminations, but a previously unreported molecular hexagonal lattice configuration was observed for both l-asp and l-val but not for d-asp or d-val. Atomic force microscopy can then be used to identify the different chiral forms of aspartic acid and valine crystals.

  5. Laser-cooled atoms inside a hollow-core photonic-crystal fiber

    SciTech Connect

    Bajcsy, M.; Hofferberth, S.; Balic, V.; Zibrov, A. S.; Lukin, M. D.; Peyronel, T.; Liang, Q.; Vuletic, V.

    2011-06-15

    We describe the loading of laser-cooled rubidium atoms into a single-mode hollow-core photonic-crystal fiber. Inside the fiber, the atoms are confined by a far-detuned optical trap and probed by a weak resonant beam. We describe different loading methods and compare their trade-offs in terms of implementation complexity and atom-loading efficiency. The most efficient procedure results in loading of {approx}30,000 rubidium atoms, which creates a medium with an optical depth of {approx}180 inside the fiber. Compared to our earlier study this represents a sixfold increase in the maximum achieved optical depth in this system.

  6. Atomic Structure of an Amorphous/Crystal Interface

    SciTech Connect

    Shibata, Naoya; Painter, Gayle S; Becher, Paul F; Pennycook, Stephen J

    2006-01-01

    In this study, the authors report atomic-resolution images that illustrate the transition from a crystalline Si{sub 3}N{sub 4} grain across the interface into an amorphous Lu-Si-Mg-N-O glassy phase. The interface is not atomically abrupt, but is comprised of sub-nanometer-scale ordered regions that resemble a LuN-like structure. These ordered clusters bind to the prismatic surface of the Si{sub 3}N{sub 4} grains at specific low energy positions for Lu adsorption as predicted by first-principles calculations. The ordered regions are filamentary in nature, extending for at least two atomic layers into the amorphous pockets at multigrain junctions before disappearing.

  7. Quantum liquid-crystal order in resonant atomic gases

    NASA Astrophysics Data System (ADS)

    Radzihovsky, Leo

    2012-11-01

    I review recent studies that predict a realization of quantum liquid-crystalline orders in resonant atomic gases. As examples of such putative systems I will discuss an s-wave resonant imbalanced Fermi gas and a p-wave resonant Bose gas. In the former, the liquid-crystalline smectic, nematic and rich variety of other descendant states emerge from strongly quantum- and thermally-fluctuating Fulde-Ferrell and Larkin-Ovchinnikov states, driven by a competition between resonant pairing and Fermi-surface mismatch. In the latter, at intermediate detuning the p-wave resonant interaction generically drives Bose-condensation at a finite momentum, set by a competition between atomic kinetic energy and atom-molecule hybridization. Because of the underlying rotationally-invariant environment of the atomic gas trapped isotropically, the putative striped superfluid is a realization of a quantum superfluid smectic, that can melt into a variety of interesting phases, such as a quantum nematic. I will discuss the corresponding rich phase diagrams and transitions, as well the low-energy properties of the phases and fractional topological defects generic to striped superfluids and their fluctuation-driven descendants.

  8. Nanowire photonic crystal waveguides for single-atom trapping and strong light-matter interactions

    SciTech Connect

    Yu, S.-P.; Hood, J. D.; Muniz, J. A.; Martin, M. J.; Hung, C.-L.; Kimble, H. J.; Norte, Richard; Meenehan, Seán M.; Cohen, Justin D.; Painter, Oskar

    2014-03-17

    We present a comprehensive study of dispersion-engineered nanowire photonic crystal waveguides suitable for experiments in quantum optics and atomic physics with optically trapped atoms. Detailed design methodology and specifications are provided, as are the processing steps used to create silicon nitride waveguides of low optical loss in the near-IR. Measurements of the waveguide optical properties and power-handling capability are also presented.

  9. Crystal growth and characterization studies of novel luminescent 2D coordination polymer of lead-benzilate possessing edge sharing PbO6 polyhedra

    NASA Astrophysics Data System (ADS)

    Soumya Mol, U. S.; Drisya, R.; Satheesh Chandran, P. R.; Sudarsanakumar, M. R.; Suma, S.; Sudhadevi Antharjanam, P. K.

    2016-12-01

    Single crystals of a new coordination polymer of lead-benzilate, C28H21O6Pb·C2H5OH have been successfully grown by gel diffusion technique at room temperature. The colourless single crystals were obtained within a week. The crystal structure was elucidated using single crystal X-ray diffraction studies. The compound possesses a polymeric structure constructed from edge sharing PbO6 polyhedra. Single crystal X-ray diffraction analysis showed that the compound crystallizes in triclinic space group P-1. The grown crystals were further characterized by elemental analysis, FT-IR, UV-Visible and thermogravimetric analysis. The photoluminescent properties of the complex and the ligand were also investigated.

  10. Atom–atom interactions around the band edge of a photonic crystal waveguide

    PubMed Central

    Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.

    2016-01-01

    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)∝e±ikxx outside the bandgap to localized fields E(x)∝e−κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom–atom interactions to a regime where dispersive atom–atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1 line of atomic cesium for N¯=3.0±0.5 atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom–atom interactions with low dissipation into the guided mode. PMID:27582467

  11. Electron in a homogeneous crystal of point atoms with internal structure. II

    SciTech Connect

    Kurasov, P.B.; Pavlov, B.S.

    1988-07-01

    A spectral analysis is made of a Schroedinger operator with zero-range potential of the type of one- or two-dimensional lattice in the presence of internal structure. The relationship between the resonances of an isolated atom and the spectral properties of the crystal is established.

  12. On atom–atom ‘short contact’ bonding interactions in crystals1

    PubMed Central

    Lecomte, Claude; Espinosa, Enrique; Matta, Cherif F.

    2015-01-01

    Professor Dunitz questions the usefulness of ascribing crystalline structural stability to individual atom–atom intermolecular interactions viewed as bonding (hence stabilizing) whenever linked by a bond path. An alternative view is expressed in the present essay that articulates the validity and usefulness of the bond path concept in a crystallographic and crystal engineering context. PMID:25866651

  13. Electron crystallography of ultrathin 3D protein crystals: atomic model with charges.

    PubMed

    Yonekura, Koji; Kato, Kazuyuki; Ogasawara, Mitsuo; Tomita, Masahiro; Toyoshima, Chikashi

    2015-03-17

    Membrane proteins and macromolecular complexes often yield crystals too small or too thin for even the modern synchrotron X-ray beam. Electron crystallography could provide a powerful means for structure determination with such undersized crystals, as protein atoms diffract electrons four to five orders of magnitude more strongly than they do X-rays. Furthermore, as electron crystallography yields Coulomb potential maps rather than electron density maps, it could provide a unique method to visualize the charged states of amino acid residues and metals. Here we describe an attempt to develop a methodology for electron crystallography of ultrathin (only a few layers thick) 3D protein crystals and present the Coulomb potential maps at 3.4-Å and 3.2-Å resolution, respectively, obtained from Ca(2+)-ATPase and catalase crystals. These maps demonstrate that it is indeed possible to build atomic models from such crystals and even to determine the charged states of amino acid residues in the Ca(2+)-binding sites of Ca(2+)-ATPase and that of the iron atom in the heme in catalase.

  14. Electron crystallography of ultrathin 3D protein crystals: Atomic model with charges

    PubMed Central

    Yonekura, Koji; Kato, Kazuyuki; Ogasawara, Mitsuo; Tomita, Masahiro; Toyoshima, Chikashi

    2015-01-01

    Membrane proteins and macromolecular complexes often yield crystals too small or too thin for even the modern synchrotron X-ray beam. Electron crystallography could provide a powerful means for structure determination with such undersized crystals, as protein atoms diffract electrons four to five orders of magnitude more strongly than they do X-rays. Furthermore, as electron crystallography yields Coulomb potential maps rather than electron density maps, it could provide a unique method to visualize the charged states of amino acid residues and metals. Here we describe an attempt to develop a methodology for electron crystallography of ultrathin (only a few layers thick) 3D protein crystals and present the Coulomb potential maps at 3.4-Å and 3.2-Å resolution, respectively, obtained from Ca2+-ATPase and catalase crystals. These maps demonstrate that it is indeed possible to build atomic models from such crystals and even to determine the charged states of amino acid residues in the Ca2+-binding sites of Ca2+-ATPase and that of the iron atom in the heme in catalase. PMID:25730881

  15. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    NASA Astrophysics Data System (ADS)

    Maeta, Takahiro; Sueoka, Koji

    2014-08-01

    Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

  16. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    SciTech Connect

    Maeta, Takahiro; Sueoka, Koji

    2014-08-21

    Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

  17. Influences of halogen atoms on indole-3-acetonitrile (IAN): Crystal structure and Hirshfeld surfaces analysis

    NASA Astrophysics Data System (ADS)

    Luo, Yang-Hui; Yang, Li-Jing; Han, Guangjun; Liu, Qing-Ling; Wang, Wei; Ling, Yang; Sun, Bai-Wang

    2014-11-01

    Crystal structural investigations and Hirshfeld surface analysis of three halogen atoms (4-Cl, 6-Cl and 4-Br) substituted indole-3-acetonitrile (IAN) were reported in this work. The structures of the present three compounds were characterized by Infrared spectra, Elemental analyses, NMR spectra, differential scanning calorimetry (DSC), thermogravimetric analyses (TGA) and hot stage microscopy (HSM). The Hirshfeld surfaces analysis in terms of crystal structure, intermolecular interactions and π⋯π stacking motifs were performed. We found that the different kinds of halogen atoms and the different substituted positions have a significant effect on the crystal structures, molecular π⋯π stacking motifs, melting points, and the nature of intermolecular interactions for IANs.

  18. Engineering surface atomic structure of single-crystal cobalt (II) oxide nanorods for superior electrocatalysis

    PubMed Central

    Ling, Tao; Yan, Dong-Yang; Jiao, Yan; Wang, Hui; Zheng, Yao; Zheng, Xueli; Mao, Jing; Du, Xi-Wen; Hu, Zhenpeng; Jaroniec, Mietek; Qiao, Shi-Zhang

    2016-01-01

    Engineering the surface structure at the atomic level can be used to precisely and effectively manipulate the reactivity and durability of catalysts. Here we report tuning of the atomic structure of one-dimensional single-crystal cobalt (II) oxide (CoO) nanorods by creating oxygen vacancies on pyramidal nanofacets. These CoO nanorods exhibit superior catalytic activity and durability towards oxygen reduction/evolution reactions. The combined experimental studies, microscopic and spectroscopic characterization, and density functional theory calculations reveal that the origins of the electrochemical activity of single-crystal CoO nanorods are in the oxygen vacancies that can be readily created on the oxygen-terminated {111} nanofacets, which favourably affect the electronic structure of CoO, assuring a rapid charge transfer and optimal adsorption energies for intermediates of oxygen reduction/evolution reactions. These results show that the surface atomic structure engineering is important for the fabrication of efficient and durable electrocatalysts. PMID:27650485

  19. Engineering surface atomic structure of single-crystal cobalt (II) oxide nanorods for superior electrocatalysis.

    PubMed

    Ling, Tao; Yan, Dong-Yang; Jiao, Yan; Wang, Hui; Zheng, Yao; Zheng, Xueli; Mao, Jing; Du, Xi-Wen; Hu, Zhenpeng; Jaroniec, Mietek; Qiao, Shi-Zhang

    2016-09-21

    Engineering the surface structure at the atomic level can be used to precisely and effectively manipulate the reactivity and durability of catalysts. Here we report tuning of the atomic structure of one-dimensional single-crystal cobalt (II) oxide (CoO) nanorods by creating oxygen vacancies on pyramidal nanofacets. These CoO nanorods exhibit superior catalytic activity and durability towards oxygen reduction/evolution reactions. The combined experimental studies, microscopic and spectroscopic characterization, and density functional theory calculations reveal that the origins of the electrochemical activity of single-crystal CoO nanorods are in the oxygen vacancies that can be readily created on the oxygen-terminated {111} nanofacets, which favourably affect the electronic structure of CoO, assuring a rapid charge transfer and optimal adsorption energies for intermediates of oxygen reduction/evolution reactions. These results show that the surface atomic structure engineering is important for the fabrication of efficient and durable electrocatalysts.

  20. Engineering surface atomic structure of single-crystal cobalt (II) oxide nanorods for superior electrocatalysis.

    PubMed

    Ling, Tao; Yan, Dong-Yang; Jiao, Yan; Wang, Hui; Zheng, Yao; Zheng, Xueli; Mao, Jing; Du, Xi-Wen; Hu, Zhenpeng; Jaroniec, Mietek; Qiao, Shi-Zhang

    2016-01-01

    Engineering the surface structure at the atomic level can be used to precisely and effectively manipulate the reactivity and durability of catalysts. Here we report tuning of the atomic structure of one-dimensional single-crystal cobalt (II) oxide (CoO) nanorods by creating oxygen vacancies on pyramidal nanofacets. These CoO nanorods exhibit superior catalytic activity and durability towards oxygen reduction/evolution reactions. The combined experimental studies, microscopic and spectroscopic characterization, and density functional theory calculations reveal that the origins of the electrochemical activity of single-crystal CoO nanorods are in the oxygen vacancies that can be readily created on the oxygen-terminated {111} nanofacets, which favourably affect the electronic structure of CoO, assuring a rapid charge transfer and optimal adsorption energies for intermediates of oxygen reduction/evolution reactions. These results show that the surface atomic structure engineering is important for the fabrication of efficient and durable electrocatalysts. PMID:27650485

  1. Kinetic Roughening and Energetics of Tetragonal Lysozyme Crystal Growth: A Preliminary Atomic Force Microscopy Investigation

    NASA Technical Reports Server (NTRS)

    Gorti, Sridhar; Forsythe, Elizabeth L.; Pusey, Marc L.

    2004-01-01

    We examined particulars of crystal growth from measurements obtained at both microscopic and molecular levels. The crystal growth measurements performed at the microscopic level are well characterized by a model that balances the flux of macromolecules towards the crystal surface with the flux of the crystal surface. Numerical evaluation of model with measurements of crystal growth, in time, provided accurate estimates for the average growth velocities. Growth velocities thus obtained were also interpreted using well-established phenomenological theories. Moreover, we find that microscopic measurements of growth velocity measurements obtained as a function of temperature best characterizes changes in crystal growth modes, when present. We also examined the possibility of detecting a change in crystal growth modes at the molecular level using atomic force microscopy, AFM. From preliminary AFM measurements performed at various supersaturations, we find that magnitude of surface height fluctuations, h(x), increases with supersaturation. Further examination of surface height fluctuations using methods established for fluctuation spectroscopy also enabled the discovery of the existence of a characteristic length, c, which may possibly determine the mode of crystal growth. Although the results are preliminary, we establish the non- critical divergence of 5 and the root-mean-square (rms) magnitude of height-height fluctuations as the kinetic roughening transition temperatures are approached. Moreover, we also examine approximate models for interpreting the non-critical behavior of both 6 and rms magnitude of height-height fluctuations, as the solution supersaturation is increased towards the kinetic roughening supersaturation.

  2. Rydberg atoms in hollow-core photonic crystal fibres

    NASA Astrophysics Data System (ADS)

    Epple, G.; Kleinbach, K. S.; Euser, T. G.; Joly, N. Y.; Pfau, T.; Russell, P. St. J.; Löw, R.

    2014-06-01

    The exceptionally large polarizability of highly excited Rydberg atoms—six orders of magnitude higher than ground-state atoms—makes them of great interest in fields such as quantum optics, quantum computing, quantum simulation and metrology. However, if they are to be used routinely in applications, a major requirement is their integration into technically feasible, miniaturized devices. Here we show that a Rydberg medium based on room temperature caesium vapour can be confined in broadband-guiding kagome-style hollow-core photonic crystal fibres. Three-photon spectroscopy performed on a caesium-filled fibre detects Rydberg states up to a principal quantum number of n=40. Besides small energy-level shifts we observe narrow lines confirming the coherence of the Rydberg excitation. Using different Rydberg states and core diameters we study the influence of confinement within the fibre core after different exposure times. Understanding these effects is essential for the successful future development of novel applications based on integrated room temperature Rydberg systems.

  3. Rydberg atoms in hollow-core photonic crystal fibres

    PubMed Central

    Epple, G.; Kleinbach, K. S.; Euser, T. G.; Joly, N. Y.; Pfau, T.; Russell, P. St. J.; Löw, R.

    2014-01-01

    The exceptionally large polarizability of highly excited Rydberg atoms—six orders of magnitude higher than ground-state atoms—makes them of great interest in fields such as quantum optics, quantum computing, quantum simulation and metrology. However, if they are to be used routinely in applications, a major requirement is their integration into technically feasible, miniaturized devices. Here we show that a Rydberg medium based on room temperature caesium vapour can be confined in broadband-guiding kagome-style hollow-core photonic crystal fibres. Three-photon spectroscopy performed on a caesium-filled fibre detects Rydberg states up to a principal quantum number of n=40. Besides small energy-level shifts we observe narrow lines confirming the coherence of the Rydberg excitation. Using different Rydberg states and core diameters we study the influence of confinement within the fibre core after different exposure times. Understanding these effects is essential for the successful future development of novel applications based on integrated room temperature Rydberg systems. PMID:24942281

  4. Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.

    PubMed

    Elking, Dennis M

    2016-08-15

    New equations for torque and atomic force are derived for use in flexible molecule force fields with atomic multipoles. The expressions are based on Cartesian tensors with arbitrary multipole rank. The standard method for rotating Cartesian tensor multipoles and calculating torque is to first represent the tensor with n indexes and 3(n) redundant components. In this work, new expressions for directly rotating the unique (n + 1)(n + 2)/2 Cartesian tensor multipole components Θpqr are given by introducing Cartesian tensor rotation matrix elements X(R). A polynomial expression and a recursion relation for X(R) are derived. For comparison, the analogous rotation matrix for spherical tensor multipoles are the Wigner functions D(R). The expressions for X(R) are used to derive simple equations for torque and atomic force. The torque and atomic force equations are applied to the geometry optimization of small molecule crystal unit cells. In addition, a discussion of computational efficiency as a function of increasing multipole rank is given for Cartesian tensors. © 2016 Wiley Periodicals, Inc.

  5. Investigation of anchoring transition of liquid crystals on crown ether monolayers by atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Dong, Xiao; Yang, Xiaomin; Zhu, Yangming; Lu, Zuhong; Wei, Yu

    1994-10-01

    The homeotropic and homogeneous alignment of a liquid crystal material, 4'-n-pentyl-4-cyanobiphenyl (5CB), were achieved by Langmuir monolayers of a double-armed crown ether liquid crystal, N,N-bis(4-(4-heptoxybenzoyloxy)benzo-yl)-1,10-diaza-4,7,13,16- tetracyclooxaotad ecane (CELC) . We found that when the monolayer was deposited before the phase transition during monolayer compression, it induced liquid crystal alignment homogeneously; when the monolayer was transferred after the transition, homeotropic liquid crystal alignment was produced. Atomic force microscopy was used to examine the morphology and microstructure of the alignment agent. The results show a conformational change of the alignment agent before and after the transition. The anchoring transition is interpreted as the result of orientational change of the CELC monolayer. We present strong evidence that the orientational change of dipoles in the alignment agent can induce an anchoring transition.

  6. Landau levels in 2D materials using Wannier Hamiltonians obtained by first principles

    NASA Astrophysics Data System (ADS)

    Lado, J. L.; Fernández-Rossier, J.

    2016-09-01

    We present a method to calculate the Landau levels and the corresponding edge states of two dimensional (2D) crystals using as a starting point their electronic structure as obtained from standard density functional theory (DFT). The DFT Hamiltonian is represented in the basis of maximally localized Wannier functions. This defines a tight-binding Hamiltonian for the bulk that can be used to describe other structures, such as ribbons, provided that atomic scale details of the edges are ignored. The effect of the orbital magnetic field is described using the Peierls substitution in the hopping matrix elements. Implementing this approach in a ribbon geometry, we obtain both the Landau levels and the dispersive edge states for a series of 2D crystals, including graphene, Boron Nitride, MoS2, Black Phosphorous, Indium Selenide and MoO3. Our procedure can readily be used in any other 2D crystal, and provides an alternative to effective mass descriptions.

  7. Crystal field splitting on D<-->S transitions of atomic manganese isolated in solid krypton

    NASA Astrophysics Data System (ADS)

    Byrne, O.; Collier, M. A.; Ryan, M. C.; McCaffrey, J. G.

    2010-05-01

    Narrow excitation features present on the [Ar]3d64s1aD(J=9/2-1/2)6←[Ar]3d54s2aS1/26 transitions of manganese atoms isolated in solid Kr are analyzed within the framework of weak crystal field splitting. Use of the Wp optical lineshape function allowed identification of multiple zero-phonon lines for individual spin-orbit J states of the a aD6←aS6 transition recorded with laser-induced excitation spectroscopy. Excellent agreement exists between the predicted crystal field splitting patterns for the J levels of the aD6 state isolated in the «red» tetravacancy site of solid Kr. The tetrahedral crystal field of the «red» trapping site splits J >3/2 levels of the aDJ6 and aD7/24 states by approximately 30cm-1. This report represents the first definitive evidence of crystal field splitting, induced by the weak van der Waals interactions between a neutral metal atom and the rare gas atoms surrounding it in a well-defined solid-state site.

  8. α-amylase crystal growth investigated by in situ atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Astier, J. P.; Bokern, D.; Lapena, L.; Veesler, S.

    2001-06-01

    The growth behavior of porcine pancreatic α-amylase at defined supersaturation has been investigated by means of temperature controlled in situ atomic force microscopy (AFM). The step velocities measured by AFM were in overall agreement with the normal growth rates of an individual face measured by optical microscopy. In addition, highly local growth dynamics could be visualized. Imaging in tapping mode revealed crystalline amylase aggregates attached to the basal face and their subsequent incorporation into growing terraces producing a macrodefect. At high supersaturation ( β=1.6) 2-D nucleation was found to be the dominating growth mechanism, whereas at lower supersaturation ( β=1.3) the growth process appears to be defect controlled (spiral growth). The analysis of step heights on 2-D nucleation islands (monomolecular protein layers) and growth steps (two molecules in height) in combination with results from light scattering experiments suggest that a single protein molecule is the basic growth unit.

  9. Likelihood of atom–atom contacts in crystal structures of halogenated organic compounds

    PubMed Central

    Jelsch, Christian; Soudani, Sarra; Ben Nasr, Cherif

    2015-01-01

    The likelihood of occurrence of intermolecular contacts in crystals of halogenated organic compounds has been analysed statistically using tools based on the Hirshfeld surface. Several families of small halogenated molecules (containing organic F, Cl, Br or I atoms) were analysed, based on chemical composition and aromatic or aliphatic character. The behaviour of crystal contacts was also probed for molecules containing O or N. So-called halogen bonding (a halogen making short interactions with O or N, or a π interaction with C) is generally disfavoured, except when H is scarce on the molecular surface. Similarly, halogen⋯halogen contacts are more rare than expected, except for molecules that are poor in H. In general, the H atom is found to be the preferred partner of organic halogen atoms in crystal structures. On the other hand, C⋯C interactions in parallel π-stacking have a high propensity to occur in halogenated aromatic molecules. The behaviour of the four different halogen species (F, Cl, Br, I) is compared in several chemical composition contexts. The analysis tool can be refined by distinguishing several types for a given chemical species, such as H atoms bound to O or C. Such distinction shows, for instance, that C—H⋯Cl and O—H⋯O are the preferred interactions in compounds containing both O and Cl. PMID:25995842

  10. Polarizable atomic multipole X-ray refinement: application to peptide crystals

    SciTech Connect

    Schnieders, Michael J.; Fenn, Timothy D.; Pande, Vijay S.; Brunger, Axel T.

    2009-09-01

    A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time. Recent advances in computational chemistry have produced force fields based on a polarizable atomic multipole description of biomolecular electrostatics. In this work, the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field is applied to restrained refinement of molecular models against X-ray diffraction data from peptide crystals. A new formalism is also developed to compute anisotropic and aspherical structure factors using fast Fourier transformation (FFT) of Cartesian Gaussian multipoles. Relative to direct summation, the FFT approach can give a speedup of more than an order of magnitude for aspherical refinement of ultrahigh-resolution data sets. Use of a sublattice formalism makes the method highly parallelizable. Application of the Cartesian Gaussian multipole scattering model to a series of four peptide crystals using multipole coefficients from the AMOEBA force field demonstrates that AMOEBA systematically underestimates electron density at bond centers. For the trigonal and tetrahedral bonding geometries common in organic chemistry, an atomic multipole expansion through hexadecapole order is required to explain bond electron density. Alternatively, the addition of interatomic scattering (IAS) sites to the AMOEBA-based density captured bonding effects with fewer parameters. For a series of four peptide crystals, the AMOEBA–IAS model lowered R{sub free} by 20–40% relative to the original spherically symmetric scattering model.

  11. Lattice site specific diffusion properties for substitutional and interstitial impurity atoms in ZnO crystals

    NASA Astrophysics Data System (ADS)

    Yaqoob, Faisal; Huang, Mengbing

    2016-09-01

    Fundamental understanding of impurity diffusion in crystals remains a challenge due to lack of experimental capabilities for measuring the diffusion properties of atoms according to their substitutional and interstitial lattice locations. With examples of indium and silver in ZnO crystals, we demonstrate an ion beam based method to experimentally determine the energetics and entropy changes in diffusion of substitutional and interstitial impurity atoms. While the interstitial Ag diffuses much faster than the substitutional Ag, as normally expected, the interstitial In migrates slower than the substitutional In, which is attributed to a large negative entropy change (˜-10 kB), possibly caused by the large atomic size of In. The activation energy and the diffusivity pre-exponential factor for the interstitial Ag are significantly enhanced, being more than a factor of two and ˜13 orders of magnitude, respectively, relative to the case for the interstitial In. This implies two different diffusion mechanisms between these two types of interstitial atoms in ZnO crystals: the direct interstitial diffusion mechanism for the interstitial In and the kick-out diffusion mechanism for the interstitial Ag. In addition, the activation energies and the diffusivity prefactors follow the Meyer-Neldel relationship with an excitation energy of ˜92 meV.

  12. Optoelectronic crystal of artificial atoms in strain-textured molybdenum disulphide

    NASA Astrophysics Data System (ADS)

    Li, Hong; Contryman, Alex W.; Qian, Xiaofeng; Ardakani, Sina Moeini; Gong, Yongji; Wang, Xingli; Weisse, Jeffery M.; Lee, Chi Hwan; Zhao, Jiheng; Ajayan, Pulickel M.; Li, Ju; Manoharan, Hari C.; Zheng, Xiaolin

    2015-06-01

    The isolation of the two-dimensional semiconductor molybdenum disulphide introduced a new optically active material possessing a band gap that can be facilely tuned via elastic strain. As an atomically thin membrane with exceptional strength, monolayer molybdenum disulphide subjected to biaxial strain can embed wide band gap variations overlapping the visible light spectrum, with calculations showing the modified electronic potential emanating from point-induced tensile strain perturbations mimics the Coulomb potential in a mesoscopic atom. Here we realize and confirm this `artificial atom' concept via capillary-pressure-induced nanoindentation of monolayer molybdenum disulphide from a tailored nanopattern, and demonstrate that a synthetic superlattice of these building blocks forms an optoelectronic crystal capable of broadband light absorption and efficient funnelling of photogenerated excitons to points of maximum strain at the artificial-atom nuclei. Such two-dimensional semiconductors with spatially textured band gaps represent a new class of materials, which may find applications in next-generation optoelectronics or photovoltaics.

  13. Optoelectronic crystal of artificial atoms in strain-textured molybdenum disulphide.

    PubMed

    Li, Hong; Contryman, Alex W; Qian, Xiaofeng; Ardakani, Sina Moeini; Gong, Yongji; Wang, Xingli; Weisse, Jeffery M; Lee, Chi Hwan; Zhao, Jiheng; Ajayan, Pulickel M; Li, Ju; Manoharan, Hari C; Zheng, Xiaolin

    2015-06-19

    The isolation of the two-dimensional semiconductor molybdenum disulphide introduced a new optically active material possessing a band gap that can be facilely tuned via elastic strain. As an atomically thin membrane with exceptional strength, monolayer molybdenum disulphide subjected to biaxial strain can embed wide band gap variations overlapping the visible light spectrum, with calculations showing the modified electronic potential emanating from point-induced tensile strain perturbations mimics the Coulomb potential in a mesoscopic atom. Here we realize and confirm this 'artificial atom' concept via capillary-pressure-induced nanoindentation of monolayer molybdenum disulphide from a tailored nanopattern, and demonstrate that a synthetic superlattice of these building blocks forms an optoelectronic crystal capable of broadband light absorption and efficient funnelling of photogenerated excitons to points of maximum strain at the artificial-atom nuclei. Such two-dimensional semiconductors with spatially textured band gaps represent a new class of materials, which may find applications in next-generation optoelectronics or photovoltaics.

  14. Determining the Molecular Packing Arrangements on Protein Crystal Faces by Atomic Force Microscopy

    NASA Technical Reports Server (NTRS)

    Li, Huayu; Perozzo, Mary A.; Konnert, John H.; Nadarajan, Arunan; Pusey, Marc L.

    1998-01-01

    Periodic Bond Chain (PBC) analysis of the packing of tetragonal lysozyme crystals have revealed that there are two possible molecular packing arrangements for the crystal faces. The analysis also predicted that only one of these, involving the formation of helices about the 4(sub 3) axes, would prevail during crystal growth. In this study high resolution atomic force microscopy (AFM) was employed to verify these predictions for the (110) crystal face. A computer program was developed which constructs the expected AFM image for a given tip shape for each possible molecular packing arrangement. By comparing the actual AFM image with the predicted images the correct packing arrangement was determined. The prediction of an arrangement involving 4(sub 3) helices was confirmed in this manner,"while the alternate arrangement was not observed. The investigation also showed the protein molecules were packed slightly closer about the 4(sub 3) axes than in the crystallographic arrangement of the crystal interior. This study demonstrates a new approach for determining the molecular packing arrangements on protein crystal faces. It also shows the power of combining a theoretical PBC analysis with experimental high resolution AFM techniques in probing protein crystal growth processes at the molecular level.

  15. Quantitative chemistry and the discrete geometry of conformal atom-thin crystals.

    PubMed

    Pacheco Sanjuan, Alejandro A; Mehboudi, Mehrshad; Harriss, Edmund O; Terrones, Humberto; Barraza-Lopez, Salvador

    2014-02-25

    When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional and ideal crystal structure evolves into arbitrary shapes, providing a direct and dramatic link among geometry and material properties due to the larger structural flexibility when compared to bulk three-dimensional materials. We describe methods to understand the local geometrical information of two-dimensional conformal crystals quantitatively and directly from atomic positions, even in the presence of atomistic defects. We then discuss direct relations among the discrete geometry and chemically relevant quantities--mean bond lengths, hybridization angles, and σ-π hybridization. These concepts are illustrated for carbon-based materials and ionic crystals. The pyramidalization angle turns out to be linearly proportional to the mean curvature for relevant crystalline configurations. Discrete geometry provides direct quantitative information on the potential chemistry of conformal two-dimensional crystals.

  16. Collective electronic excitations in the ultra violet regime in 2-D and 1-D carbon nanostructures achieved by the addition of foreign atoms

    PubMed Central

    Bangert, U.; Pierce, W.; Boothroyd, C.; Pan, C.-T.; Gwilliam, R.

    2016-01-01

    Plasmons in the visible/UV energy regime have attracted great attention, especially in nano-materials, with regards to applications in opto-electronics and light harvesting; tailored enhancement of such plasmons is of particular interest for prospects in nano-plasmonics. This work demonstrates that it is possible, by adequate doping, to create excitations in the visible/UV regime in nano-carbon materials, i.e., carbon nanotubes and graphene, with choice of suitable ad-atoms and dopants, which are introduced directly into the lattice by low energy ion implantation or added via deposition by evaporation. Investigations as to whether these excitations are of collective nature, i.e., have plasmonic character, are carried out via DFT calculations and experiment-based extraction of the dielectric function. They give evidence of collective excitation behaviour for a number of the introduced impurity species, including K, Ag, B, N, and Pd. It is furthermore demonstrated that such excitations can be concentrated at nano-features, e.g., along nano-holes in graphene through metal atoms adhering to the edges of these holes. PMID:27271352

  17. Collective electronic excitations in the ultra violet regime in 2-D and 1-D carbon nanostructures achieved by the addition of foreign atoms

    NASA Astrophysics Data System (ADS)

    Bangert, U.; Pierce, W.; Boothroyd, C.; Pan, C.-T.; Gwilliam, R.

    2016-06-01

    Plasmons in the visible/UV energy regime have attracted great attention, especially in nano-materials, with regards to applications in opto-electronics and light harvesting; tailored enhancement of such plasmons is of particular interest for prospects in nano-plasmonics. This work demonstrates that it is possible, by adequate doping, to create excitations in the visible/UV regime in nano-carbon materials, i.e., carbon nanotubes and graphene, with choice of suitable ad-atoms and dopants, which are introduced directly into the lattice by low energy ion implantation or added via deposition by evaporation. Investigations as to whether these excitations are of collective nature, i.e., have plasmonic character, are carried out via DFT calculations and experiment-based extraction of the dielectric function. They give evidence of collective excitation behaviour for a number of the introduced impurity species, including K, Ag, B, N, and Pd. It is furthermore demonstrated that such excitations can be concentrated at nano-features, e.g., along nano-holes in graphene through metal atoms adhering to the edges of these holes.

  18. A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation

    PubMed Central

    Mao, Keke; Li, Lei; Zhang, Wenhua; Pei, Yong; Zeng, Xiao Cheng; Wu, Xiaojun; Yang, Jinlong

    2014-01-01

    The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of first-principles calculations, quantum Born-Oppenheim molecular dynamic simulations (BOMD) and micro-kinetic analysis. We show that CO oxidation on h-BN monolayer support single gold atom prefers an unreported tri-molecular Eley-Rideal (E-R) reaction, where O2 molecule is activated by two pre-adsorbed CO molecules. The formed OCOAuOCO intermediate dissociates into two CO2 molecules synchronously, which is the rate-limiting step with an energy barrier of 0.47 eV. By using the micro-kinetic analysis, the CO oxidation following the tri-molecular E-R reaction pathway entails much higher reaction rate (1.43 × 105 s−1) than that of bimolecular Langmuir-Hinshelwood (L-H) pathway (4.29 s−1). Further, the quantum BOMD simulation at the temperature of 300 K demonstrates the complete reaction process in real time. PMID:24962006

  19. A theoretical study of single-atom catalysis of CO oxidation using Au embedded 2D h-BN monolayer: a CO-promoted O₂ activation.

    PubMed

    Mao, Keke; Li, Lei; Zhang, Wenhua; Pei, Yong; Zeng, Xiao Cheng; Wu, Xiaojun; Yang, Jinlong

    2014-01-01

    The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of first-principles calculations, quantum Born-Oppenheim molecular dynamic simulations (BOMD) and micro-kinetic analysis. We show that CO oxidation on h-BN monolayer support single gold atom prefers an unreported tri-molecular Eley-Rideal (E-R) reaction, where O2 molecule is activated by two pre-adsorbed CO molecules. The formed OCOAuOCO intermediate dissociates into two CO2 molecules synchronously, which is the rate-limiting step with an energy barrier of 0.47 eV. By using the micro-kinetic analysis, the CO oxidation following the tri-molecular E-R reaction pathway entails much higher reaction rate (1.43 × 10(5) s(-1)) than that of bimolecular Langmuir-Hinshelwood (L-H) pathway (4.29 s(-1)). Further, the quantum BOMD simulation at the temperature of 300 K demonstrates the complete reaction process in real time. PMID:24962006

  20. Broadband photon-photon interactions mediated by cold atoms in a photonic crystal fiber

    PubMed Central

    Litinskaya, Marina; Tignone, Edoardo; Pupillo, Guido

    2016-01-01

    We demonstrate theoretically that photon-photon attraction can be engineered in the continuum of scattering states for pairs of photons propagating in a hollow-core photonic crystal fiber filled with cold atoms. The atoms are regularly spaced in an optical lattice configuration and the photons are resonantly tuned to an internal atomic transition. We show that the hard-core repulsion resulting from saturation of the atomic transitions induces bunching in the photonic component of the collective atom-photon modes (polaritons). Bunching is obtained in a frequency range as large as tens of GHz, and can be controlled by the inter-atomic separation. We provide a fully analytical explanation for this phenomenon by proving that correlations result from a mismatch of the quantization volumes for atomic excitations and photons in the continuum. Even stronger correlations can be observed for in-gap two-polariton bound states. Our theoretical results use parameters relevant for current experiments and suggest a simple and feasible way to induce interactions between photons. PMID:27170160

  1. Excitation of sodium D-line radiation in collisions of sodium atoms with internally excited H2, D2 and N2.

    NASA Technical Reports Server (NTRS)

    Krause, H. F.; Fricke, J.; Fite, W. L.

    1972-01-01

    Excitation of D-line radiation in collisions of Na atoms with vibrationally excited N2, H2, and D2 was studied in two modulated crossed-beam experiments. In both experiments, the molecular excitation was provided by heating the molecular beam to temperatures which were assumed to give populations corresponding to the Boltzmann distribution. In the first experiment, a total rate coefficient was measured as a function of molecular beam temperature. The second experiment achieved partial separation of internal vs kinetic energy transfer effects by using a velocity-selected molecular beam. The data from both experiments were used to determine parameters for the dependence of the transfer cross section upon the kinetic energy for a given change in the vibrational quantum number. Results indicate that most of the Na excitation energy comes from internal vibrational energy, with the remainder coming from kinetic energy.

  2. Understanding glass-forming ability through sluggish crystallization of atomically thin metallic glassy films

    SciTech Connect

    Sun, Y. T.; Cao, C. R.; Huang, K. Q.; Zhao, N. J.; Gu, L. E-mail: dzheng@iphy.ac.cn Zheng, D. N. E-mail: dzheng@iphy.ac.cn Wang, W. H. E-mail: dzheng@iphy.ac.cn

    2014-08-04

    The glass-forming ability (GFA) of an alloy, closely related to its ability to resist crystallization, is a crucial issue in condensed matter physics. So far, the studies on GFA are mostly statistical and empirical guides. Benefiting from the ultrahigh thermal stability of ultrathin metallic glassy film and high resolution spherical aberration-corrected transmission electron microscope, the crystallization of atomically thin ZrCu and its microalloyed ZrCuAl glasses with markedly different GFA was investigated at the atomic scale. We find the Zr diffusivity estimated from the density of nuclei is dramatically decreased by adding of Al, which is the major reason for the much better GFA of the ZrCuAl metallic glass.

  3. Atomic force microscopy of AgBr crystals and adsorbed gelatin films

    SciTech Connect

    Haugstad, G.; Gladfelter, W.L.; Keyes, M.P.; Weberg, E.B.

    1993-06-01

    Atomic force microscopy of the (111) surface of macroscopic AgBr crystals revealed steps ranging in height from two atomic layers up to 10 nm, lying predominantly along the (110) and (112) families of crystal directions. Rods of elemental Ag, formed via photoreduction, were observed along the (110) family of directions. Images of adsorbed gelatin films revealed circular pores with diameters of order 10-100 nm, extending to the AgBr surface. The length of deposition time, the pH and concentration of the gelatin solution, and the presence of steps on the AgBr surface were observed to affect the size, number, and location of pores in the gelatin films. 12 refs., 7 figs.

  4. Crystallization of bismuth titanate and bismuth silicate grown as thin films by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Harjuoja, Jenni; Väyrynen, Samuli; Putkonen, Matti; Niinistö, Lauri; Rauhala, Eero

    2006-01-01

    Bismuth silicate and bismuth titanate thin films were deposited by atomic layer deposition (ALD). A novel approach with pulsing of two Bi-precursors was studied to control the Si/Bi atomic ratio in bismuth silicate thin films. The crystallization of compounds formed in the Bi 2O 3-SiO 2 and Bi 2O 3-TiO 2 systems was investigated. Control of the stoichiometry of Bi-Si-O thin films was studied when deposited on Si(1 0 0) and crystallization was studied for films on sapphire and MgO-, ZrO 2- and YSZ-buffered Si(1 0 0). The Bi-Ti-O thin films were deposited on Si(1 0 0) substrate. Both Bi-Si-O and Bi-Ti-O thin films were amorphous after deposition. Highly a-axis oriented Bi 2SiO 5 thin films were obtained when the Bi-Si-O thin films deposited on MgO-buffered Si(1 0 0) were annealed at 800 °C in nitrogen. The full-width half-maximum values for 200 peak were also studied. An excess of bismuth was found to improve the crystallization of Bi-Ti-O thin films and the best crystallinity was observed with Ti/Bi atomic ratio of 0.28 for films annealed at nitrogen at 1000 °C. Roughness of the thin films as well as the concentration depth distribution were also examined.

  5. Crystal growth of a layered silicate clay mineral as revealed by atomic force microscopy

    SciTech Connect

    Carrado, K.A.; Song, Kang; Zajac, G.W.

    1997-12-31

    Non-contact atomic force microscopy, commonly referred to as {open_quotes}tapping mode{close_quotes} AFM, has been used to scan primarily the morphological features of growing hectorite clay crystallites synthesized in the presence of organo-ammonium cations. The use of such cations allows larger crystals to form in this system, making study by AFM feasible. This is the first time that actual temporal {open_quotes}snapshots{close_quotes} of a clay`s nucleation and crystallization processes have been presented. The observed view does not support the perhaps predicted scene of small crystallites slowly ripening into larger and larger plates. Instead, larger and larger aggregates appear to coalesce from a larger number of small crystallites that are closely associated in globular networks similar in appearance to {open_quotes}strings of pearls{close_quotes} at the initial stages of crystallization.

  6. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    PubMed Central

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%. PMID:27484370

  7. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics.

    PubMed

    Pyzer-Knapp, Edward O; Thompson, Hugh P G; Day, Graeme M

    2016-08-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%. PMID:27484370

  8. Duality between the dynamics of line-like brushes of point defects in 2D and strings in 3D in liquid crystals

    NASA Astrophysics Data System (ADS)

    Digal, Sanatan; Ray, Rajarshi; Saumia, P. S.; Srivastava, Ajit M.

    2013-10-01

    We analyze the dynamics of dark brushes connecting point vortices of strength ±1 formed in the isotropic-nematic phase transition of a thin layer of nematic liquid crystals, using a crossed polarizer set up. The evolution of the brushes is seen to be remarkably similar to the evolution of line defects in a three-dimensional nematic liquid crystal system. Even phenomena like the intercommutativity of strings are routinely observed in the dynamics of brushes. We test the hypothesis of a duality between the two systems by determining exponents for the coarsening of total brush length with time as well as shrinking of the size of an isolated loop. Our results show scaling behavior for the brush length as well as the loop size with corresponding exponents in good agreement with the 3D case of string defects.

  9. Atomic-scale characterization of graphene grown on copper (100) single crystals.

    PubMed

    Rasool, Haider I; Song, Emil B; Mecklenburg, Matthew; Regan, B C; Wang, Kang L; Weiller, Bruce H; Gimzewski, James K

    2011-08-17

    Growth of graphene on copper (100) single crystals by chemical vapor deposition has been accomplished. The atomic structure of the graphene overlayer was studied using scanning tunneling microscopy. A detailed analysis of moiré superstructures present in the graphene topography reveals that growth occurs in a variety of orientations over the square atomic lattice of the copper surface. Transmission electron microscopy was used to elucidate the crystallinity of the grown graphene. Pristine, defect-free graphene was observed over copper steps, corners, and screw dislocations. Distinct protrusions, known as "flower" structures, were observed on flat terraces, which are attributed to carbon structures that depart from the characteristic honeycomb lattice. Continuous graphene growth also occurs over copper adatoms and atomic vacancies present at the single-crystal surface. The copper atom mobility within vacancy islands covered with suspended graphene sheets reveals a weak graphene-substrate interaction. The observed continuity and room-temperature vacancy motion indicates that copper mobility likely plays a significant role in the mechanism of sheet extension on copper substrates. Lastly, these results suggest that the quality of graphene grown on copper substrates is ultimately limited by nucleation at the surface of the metal catalyst. PMID:21732685

  10. Gate-induced superconductivity in atomically thin MoS2 crystals.

    PubMed

    Costanzo, Davide; Jo, Sanghyun; Berger, Helmuth; Morpurgo, Alberto F

    2016-04-01

    When thinned down to the atomic scale, many layered van der Waals materials exhibit an interesting evolution of their electronic properties, whose main aspects can be accounted for by changes in the single-particle bandstructure. Phenomena driven by interactions are also observed, but identifying experimentally systematic trends in their thickness dependence is challenging. Here, we explore the evolution of gate-induced superconductivity in exfoliated MoS2 multilayers ranging from bulk-like to individual monolayers. We observe a clear transition for all thicknesses down to the ultimate atomic limit, providing the first demonstration of gate-induced superconductivity in atomically thin exfoliated crystals. Additionally, we characterize the superconducting state by measuring the critical temperature TC and magnetic field BC in a large number of multilayer devices while decreasing their thickness. We find that the superconducting properties exhibit a pronounced reduction in TC and BC when going from bilayers to monolayers, for which we discuss possible microscopic mechanisms.

  11. Gate-induced superconductivity in atomically thin MoS2 crystals

    NASA Astrophysics Data System (ADS)

    Costanzo, Davide; Jo, Sanghyun; Berger, Helmuth; Morpurgo, Alberto F.

    2016-04-01

    When thinned down to the atomic scale, many layered van der Waals materials exhibit an interesting evolution of their electronic properties, whose main aspects can be accounted for by changes in the single-particle bandstructure. Phenomena driven by interactions are also observed, but identifying experimentally systematic trends in their thickness dependence is challenging. Here, we explore the evolution of gate-induced superconductivity in exfoliated MoS2 multilayers ranging from bulk-like to individual monolayers. We observe a clear transition for all thicknesses down to the ultimate atomic limit, providing the first demonstration of gate-induced superconductivity in atomically thin exfoliated crystals. Additionally, we characterize the superconducting state by measuring the critical temperature TC and magnetic field BC in a large number of multilayer devices while decreasing their thickness. We find that the superconducting properties exhibit a pronounced reduction in TC and BC when going from bilayers to monolayers, for which we discuss possible microscopic mechanisms.

  12. Local atomic configuration and Auger Valence Electron Spectra in BiSrCaCuO single crystals

    SciTech Connect

    Fujiwara, Y.; Hirata, S.; Nishikubo, M.; Kobayashi, T. ); Nakayama, H.; Fujita, H. . Faculty of Engineering)

    1991-03-01

    This paper reports on Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub y} (2212) and Ca-doped Bi{sub 2}Sr{sub 2}CuO{sub y} (2201) single crystals systematically investigated by Auger Valence Electron Spectroscopy (AVES). In AVES measurements on two kinds of crystals, a drastic difference was observed in the spectral shape of Ca(2p,3p,3p), reflecting a difference in spin-orbit splitting induced by local atomic configuration in the vicinity of Ca atoms. Furthermore, Ca(2p,3p,4s) spectrum appeared in both the crystals, which indicates that the real valency of Ca atoms is deviated from + 2 in the crystals. These results suggest that AVES is a promising probe for characterizing local atomic configuration and valence electron states of the constituent elements.

  13. Atomic force microscopy of crystalline insulins: the influence of sequence variation on crystallization and interfacial structure.

    PubMed Central

    Yip, C M; Brader, M L; DeFelippis, M R; Ward, M D

    1998-01-01

    The self-association of proteins is influenced by amino acid sequence, molecular conformation, and the presence of molecular additives. In the presence of phenolic additives, LysB28ProB29 insulin, in which the C-terminal prolyl and lysyl residues of wild-type human insulin have been inverted, can be crystallized into forms resembling those of wild-type insulins in which the protein exists as zinc-complexed hexamers organized into well-defined layers. We describe herein tapping-mode atomic force microscopy (TMAFM) studies of single crystals of rhombohedral (R3) LysB28ProB29 that reveal the influence of sequence variation on hexamer-hexamer association at the surface of actively growing crystals. Molecular scale lattice images of these crystals were acquired in situ under growth conditions, enabling simultaneous identification of the rhombohedral LysB28ProB29 crystal form, its orientation, and its dynamic growth characteristics. The ability to obtain crystallographic parameters on multiple crystal faces with TMAFM confirmed that bovine and porcine insulins grown under these conditions crystallized into the same space group as LysB28ProB29 (R3), enabling direct comparison of crystal growth behavior and the influence of sequence variation. Real-time TMAFM revealed hexamer vacancies on the (001) terraces of LysB28ProB29, and more rounded dislocation noses and larger terrace widths for actively growing screw dislocations compared to wild-type bovine and porcine insulin crystals under identical conditions. This behavior is consistent with weaker interhexamer attachment energies for LysB28ProB29 at active growth sites. Comparison of the single crystal x-ray structures of wild-type insulins and LysB28ProB29 suggests that differences in protein conformation at the hexamer-hexamer interface and accompanying changes in interhexamer bonding are responsible for this behavior. These studies demonstrate that subtle changes in molecular conformation due to a single sequence

  14. Evaluation of super-resolution performance of the K2 electron-counting camera using 2D crystals of aquaporin-0.

    PubMed

    Chiu, Po-Lin; Li, Xueming; Li, Zongli; Beckett, Brian; Brilot, Axel F; Grigorieff, Nikolaus; Agard, David A; Cheng, Yifan; Walz, Thomas

    2015-11-01

    The K2 Summit camera was initially the only commercially available direct electron detection camera that was optimized for high-speed counting of primary electrons and was also the only one that implemented centroiding so that the resolution of the camera can be extended beyond the Nyquist limit set by the physical pixel size. In this study, we used well-characterized two-dimensional crystals of the membrane protein aquaporin-0 to characterize the performance of the camera below and beyond the physical Nyquist limit and to measure the influence of electron dose rate on image amplitudes and phases.

  15. Finite difference time domain method for calculating the band structure of a 2D photonic crystal and simulating the lensing effect

    NASA Astrophysics Data System (ADS)

    Rafiee Dastjerdi, S.; Ghanaatshoar, M.

    2013-08-01

    A finite difference time domain method based on regular Yee's algorithm in an orthogonal coordinate system is utilized to calculate the band structure of a two-dimensional square-lattice photonic crystal comprising dielectric cylinders in air background and to simulate the image formation of mentioned structure incorporating the perfectly matched layer boundary condition. By analyzing the photonic band diagram of this system, we find that the frequency region of effective negative refraction exists in the second band in near-infrared domain. In this case, electromagnetic wave propagates with a negative phase velocity and the evanescent waves can be supported to perform higher image resolution.

  16. Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures

    NASA Astrophysics Data System (ADS)

    Lotnyk, Andriy; Ross, Ulrich; Bernütz, Sabine; Thelander, Erik; Rauschenbach, Bernd

    2016-05-01

    Insights into the local atomic arrangements of layered Ge-Sb-Te compounds are of particular importance from a fundamental point of view and for data storage applications. In this view, a detailed knowledge of the atomic structure in such alloys is central to understanding the functional properties both in the more commonly utilized amorphous–crystalline transition and in recently proposed interfacial phase change memory based on the transition between two crystalline structures. Aberration-corrected scanning transmission electron microscopy allows direct imaging of local arrangement in the crystalline lattice with atomic resolution. However, due to the non-trivial influence of thermal diffuse scattering on the high-angle scattering signal, a detailed examination of the image contrast requires comparison with theoretical image simulations. This work reveals the local atomic structure of trigonal Ge-Sb-Te thin films by using a combination of direct imaging of the atomic columns and theoretical image simulation approaches. The results show that the thin films are prone to the formation of stacking disorder with individual building blocks of the Ge2Sb2Te5, Ge1Sb2Te4 and Ge3Sb2Te6 crystal structures intercalated within randomly oriented grains. The comparison with image simulations based on various theoretical models reveals intermixed cation layers with pronounced local lattice distortions, exceeding those reported in literature.

  17. Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures

    PubMed Central

    Lotnyk, Andriy; Ross, Ulrich; Bernütz, Sabine; Thelander, Erik; Rauschenbach, Bernd

    2016-01-01

    Insights into the local atomic arrangements of layered Ge-Sb-Te compounds are of particular importance from a fundamental point of view and for data storage applications. In this view, a detailed knowledge of the atomic structure in such alloys is central to understanding the functional properties both in the more commonly utilized amorphous–crystalline transition and in recently proposed interfacial phase change memory based on the transition between two crystalline structures. Aberration-corrected scanning transmission electron microscopy allows direct imaging of local arrangement in the crystalline lattice with atomic resolution. However, due to the non-trivial influence of thermal diffuse scattering on the high-angle scattering signal, a detailed examination of the image contrast requires comparison with theoretical image simulations. This work reveals the local atomic structure of trigonal Ge-Sb-Te thin films by using a combination of direct imaging of the atomic columns and theoretical image simulation approaches. The results show that the thin films are prone to the formation of stacking disorder with individual building blocks of the Ge2Sb2Te5, Ge1Sb2Te4 and Ge3Sb2Te6 crystal structures intercalated within randomly oriented grains. The comparison with image simulations based on various theoretical models reveals intermixed cation layers with pronounced local lattice distortions, exceeding those reported in literature. PMID:27220411

  18. Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures.

    PubMed

    Lotnyk, Andriy; Ross, Ulrich; Bernütz, Sabine; Thelander, Erik; Rauschenbach, Bernd

    2016-05-25

    Insights into the local atomic arrangements of layered Ge-Sb-Te compounds are of particular importance from a fundamental point of view and for data storage applications. In this view, a detailed knowledge of the atomic structure in such alloys is central to understanding the functional properties both in the more commonly utilized amorphous-crystalline transition and in recently proposed interfacial phase change memory based on the transition between two crystalline structures. Aberration-corrected scanning transmission electron microscopy allows direct imaging of local arrangement in the crystalline lattice with atomic resolution. However, due to the non-trivial influence of thermal diffuse scattering on the high-angle scattering signal, a detailed examination of the image contrast requires comparison with theoretical image simulations. This work reveals the local atomic structure of trigonal Ge-Sb-Te thin films by using a combination of direct imaging of the atomic columns and theoretical image simulation approaches. The results show that the thin films are prone to the formation of stacking disorder with individual building blocks of the Ge2Sb2Te5, Ge1Sb2Te4 and Ge3Sb2Te6 crystal structures intercalated within randomly oriented grains. The comparison with image simulations based on various theoretical models reveals intermixed cation layers with pronounced local lattice distortions, exceeding those reported in literature.

  19. Geometric phases generated by the non-trivial spatial topology of static vector fields linearly coupled to a neutral spin-endowed particle: application to 171Yb atoms trapped in a 2D optical lattice

    NASA Astrophysics Data System (ADS)

    Bouchiat, Marie-Anne; Bouchiat, Claude

    2012-10-01

    We have constructed the geometric phases emerging from the non-trivial topology of a space-dependent magnetic field B(r), interacting with the spin magnetic moment of a neutral particle. Our basic tool, adapted from a previous work on Berry’s phases, is the space-dependent unitary transformation {U}({\\mathbf {r}}), which leads to the identity, {U}({\\mathbf {r}})^{\\dag }\\, {\\mathbf {S}}\\,{\\bm \\cdot}\\, {\\mathbf {B}}({\\mathbf {r}}) \\, {U}({\\mathbf {r}}) = \\vert {\\mathbf {B}}({\\mathbf {r}}) \\vert \\, S_z, at each point r. In the ‘rotated’ Hamiltonian \\widehat{ H}, \\frac{ \\partial }{\\partial {\\mathbf {r}}} is replaced by the non-Abelian covariant derivative \\frac{ \\partial }{\\partial {\\mathbf {r}}}- \\frac{i}{\\hbar } {A}({\\mathbf {r}}) where {A}({\\mathbf {r}}) = i \\hbar \\, {U}^{\\dag }\\,{\\bm\\cdot}\\, \\frac{ \\partial }{\\partial {\\mathbf {r}}} {U} can be written as A1(r)Sx + A2(r)Sy + A3(r)Sz. The Abelian differentials Ak(r)·dr are given in terms of the Euler angles defining the orientation of B(r). The non-Abelian field {A}({\\mathbf {r}}) transforms as a Yang-Mills field; however, its vanishing ‘curvature’ reveals its purely geometric character. We have defined a perturbation scheme based upon the assumption that in \\widehat{ H} the longitudinal field A3(r) dominates the transverse field A1, 2(r) contributions, evaluated to second order. The geometry embedded in both the vector field A3(r) and the geometric magnetic field \\mathbf { B}_3 ({\\mathbf {r}}) = \\frac{ \\partial }{\\partial {\\mathbf {r}}}\\wedge {{\\mathbf {A}}}_3({\\mathbf {r}}) is described by their associated Aharonov-Bohm phase. As an illustration we study the physics of cold 171Yb atoms dressed by overlaying two circularly polarized stationary waves with orthogonal directions, which form a 2D square optical lattice. The frequency is tuned midway between the two hyperfine levels of the (6s6p)3P1 states to protect the optical B(r) field generated by the

  20. Design optimization of a low-loss and wide-band sharp 120° waveguide bend in 2D photonic crystals

    NASA Astrophysics Data System (ADS)

    Yuan, Jianhua; Yang, Jian; Shi, Dan; Ai, Wenbao; Shuai, Tianping

    2016-05-01

    For two dimensional photonic crystals containing finite cylinders on triangle lattice, a 120° waveguide bend with low-loss and wide-band is obtained in this paper. The optimal process can be divided into two steps: firstly, a conventional waveguide bend can be introduced by maximizing the photonic bandgap; then further optimization involves shifting the position and modifying the radius of only one air hole near the bend. An optimization problem at a given frequency or over a frequency range needs to be solved. It depends on both the field solutions obtained by using the finite element method and the optimization of photonic bandgap obtained by using the plane wave expansion method. With the proposed optimal technique, the result of our optimized design for sharp 120° waveguide bends shows that an obvious low-loss transmission at wavelength 1550 nm can be observed and the maximum value of objective function is able to be rapidly obtained.

  1. Existence of Dirac cones in the Brillouin zone of diperiodic atomic crystals according to group theory

    NASA Astrophysics Data System (ADS)

    Damljanović, V.; Gajić, R.

    2016-03-01

    We have considered non-magnetic materials with weak spin-orbit coupling, that are periodic in two non-collinear directions, and finite in the third, orthogonal direction. In some cases, the combined time-reversal and crystal symmetry of such systems, allows the existence of Dirac cones at certain points in the reciprocal space. We have investigated in a systematic way, all points of the Brillouin zone of all 80 diperiodic groups and have found sufficient conditions for the existence of s  =  1/2 Dirac fermions, with symmetry-provided band touching at the vertex of the Dirac cones. Conversely, complete linear dispersion is forbidden for orbital wave functions belonging to two-dimensional (2D) irreducible representations (irreps) of little groups that do not satisfy certain group theoretical conditions given in this paper. Our results are illustrated by a tight-binding example.

  2. Single-crystal diamond pyramids: synthesis and application for atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Tuyakova, Feruza T.; Obraztsova, Ekaterina A.; Ismagilov, Rinat R.

    2016-03-01

    Here we present the results of investigations aimed at the development and testing of robust, chemically inert single-crystal diamond probes for atomic force microscopy (AFM). The probes were prepared by assembling common silicon probes with micrometer-sized pyramid-shaped single-crystal diamonds (SCD). The SCD were obtained by the selective thermal oxidation of the polycrystalline films grown by chemical vapor deposition. Electrostatic spray of adhesive coating onto silicon probes was used to attach individual SCD. Geometrical parameters of produced AFM SCD probes were revealed with transmission electron microscopy: the apex angle of the pyramidal diamond crystallite was ˜10 deg, and the curvature radius at the apex was ˜2 to 10 nm. The diamond AFM probes were used for surface imaging of deoxyribonucleic acid deposited on graphite substrate. Obtained results demonstrate high efficiency of the diamond AFM probes, allowing improvement of the image quality compared to standard silicon probes.

  3. Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis.

    PubMed

    Dostál, Jiří; Pecina, Adam; Hrušková-Heidingsfeldová, Olga; Marečková, Lucie; Pichová, Iva; Řezáčová, Pavlina; Lepšík, Martin; Brynda, Jiří

    2015-12-01

    The virulence of the Candida pathogens is enhanced by the production of secreted aspartic proteases, which therefore represent possible targets for drug design. Here, the crystal structure of the secreted aspartic protease Sapp2p from Candida parapsilosis was determined. Sapp2p was isolated from its natural source and crystallized in complex with pepstatin A, a classical aspartic protease inhibitor. The atomic resolution of 0.83 Å allowed the protonation states of the active-site residues to be inferred. A detailed comparison of the structure of Sapp2p with the structure of Sapp1p, the most abundant C. parapsilosis secreted aspartic protease, was performed. The analysis, which included advanced quantum-chemical interaction-energy calculations, uncovered molecular details that allowed the experimentally observed equipotent inhibition of both isoenzymes by pepstatin A to be rationalized.

  4. Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function.

    PubMed

    Prill, Dragica; Juhás, Pavol; Billinge, Simon J L; Schmidt, Martin U

    2016-01-01

    A method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may be used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data. PMID:26697868

  5. Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function

    SciTech Connect

    Prill, Dragica; Juhas, Pavol; Billinge, Simon J. L.; Schmidt, Martin U.

    2016-01-01

    In this study, a method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may be used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data.

  6. Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function

    DOE PAGES

    Prill, Dragica; Juhas, Pavol; Billinge, Simon J. L.; Schmidt, Martin U.

    2016-01-01

    In this study, a method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may bemore » used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data.« less

  7. Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function.

    PubMed

    Prill, Dragica; Juhás, Pavol; Billinge, Simon J L; Schmidt, Martin U

    2016-01-01

    A method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may be used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data.

  8. Control of liquid crystal alignment by polyimide surface modification using atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Pidduck, A. J.; Haslam, S. D.; Bryan-Brown, G. P.; Bannister, R.; Kitely, I. D.

    1997-11-01

    Atomic force microscopy (AFM) has been used to modify a polyimide surface to give controlled liquid crystal (LC) alignment, and to examine the modification produced. Strong LC azimuthal anchoring was observed typically for normal forces >300 nN and line densities >5 μm-1, and optically diffracting LC elements were fabricated by repeatedly overpatterning the same area along different directions. Atomic force microscopy images showed little sign of topographic modification such as grooving, whereas lateral force images showed locally increased friction. Estimated contact pressures, 0.08-0.3 GPa, suggest shear-yielding occurs within a surface layer, causing polymer chain alignment. The AFM micromechanical interaction is compared with that occurring during the conventional cloth-rubbing LC alignment process.

  9. Atomic resolution ADF-STEM imaging of organic molecular crystal of halogenated copper phthalocyanine.

    PubMed

    Haruta, Mitsutaka; Yoshida, Kaname; Kurata, Hiroki; Isoda, Seiji

    2008-05-01

    Annular dark-field (ADF) scanning transmission electron microscopy (STEM) measurements are demonstrated for the first time to be applicable for acquiring Z-contrast images of organic molecules at atomic resolution. High-angle ADF imaging by STEM is a new technique that provides incoherent high-resolution Z-contrast images for organic molecules. In the present study, low-angle ADF-STEM is successfully employed to image the molecular crystal structure of hexadecachloro-Cu-phthalocyanine (Cl16-CuPc), an organic molecule. The structures of CuPc derivatives (polyhalogenated CuPc with Br and Cl) are determined quantitatively using the same technique to determine the occupancy of halogens at each chemical site. By comparing the image contrasts of atomic columns, the occupancy of Br is found to be ca. 56% at the inner position, slightly higher than that for random substitution and in good agreement with previous TEM results.

  10. Atomic mercury vapor inside a hollow-core photonic crystal fiber.

    PubMed

    Vogl, Ulrich; Peuntinger, Christian; Joly, Nicolas Y; Russell, Philip St J; Marquardt, Christoph; Leuchs, Gerd

    2014-12-01

    We demonstrate high atomic mercury vapor pressure in a kagomé-style hollow-core photonic crystal fiber at room temperature. After a few days of exposure to mercury vapor the fiber is homogeneously filled and the optical depth achieved remains constant. With incoherent optical pumping from the ground state we achieve an optical depth of 114 at the 6(3)P(2) - 6(3)D(3) transition, corresponding to an atomic mercury number density of 6 × 10(10) cm(-3). The use of mercury vapor in quasi one-dimensional confinement may be advantageous compared to chemically more active alkali vapor, while offering strong optical nonlinearities in the ultraviolet region of the optical spectrum.

  11. Modulation of calcium oxalate monohydrate crystallization by citrate through selective binding to atomic steps

    SciTech Connect

    Qiu, S R; Wierzbicki, A; Salter, E A; Zepeda, S; Orme, C A; Hoyer, J R; Nancollas, G H; Cody, A M; De Yoreo, J J

    2004-10-19

    The majority of human kidney stones are composed primarily of calcium oxalate monohydrate (COM) crystals. Thus, determining the molecular mechanisms by which urinary constituents modulate calcium oxalate crystallization is crucial for understanding and controlling urolithiassis in humans. A comprehensive molecular-scale view of COM shape modification by citrate, a common urinary constituent, obtained through a combination of in situ atomic force microscopy (AFM) and molecular modeling is now presented. We show that citrate strongly influences the growth morphology and kinetics on the (-101) face but has much lower effect on the (010) face. Moreover, binding energy calculations show that the strength of the citrate-COM interaction is much greater at steps than on terraces and is highly step-specific. The maximum binding energy, -166.5 kJ {center_dot} mol{sup -1}, occurs for the [101] step on the (-101) face. In contrast, the value is only -56.9 kJ {center_dot} mol-1 for the [012] step on the (010) face. The binding energies on the (-101) and (010) terraces are also much smaller, -65.4 and -48.9 kJ {center_dot} mol{sup -1} respectively. All other binding energies lie between these extremes. This high selectivity leads to preferential binding of citrate to the acute [101] atomic steps on the (-101) face. The strong citrate-step interactions on this face leads to pinning of all steps, but the anisotropy in interaction strength results in anisotropic reductions in step kinetics. These anisotropic changes in step kinetics are, in turn, responsible for changes in the shape of macroscopic COM crystals. Thus, the molecular scale growth morphology and the bulk crystal habit in the presence of citrate are similar, and the predictions of molecular simulations are fully consistent with the experimental observations.

  12. Alignment Control of Liquid Crystals Using Conductive Atomic Force Microscopy Nanolithography

    NASA Astrophysics Data System (ADS)

    Lin, Tzu-Chieh; Chao, Chih-Yu

    2008-06-01

    Conductive atomic force microscopy (CAFM) nanolithography was used to modify a silicon surface. This approach generating the silicon oxide grating by CAFM gives a control of liquid crystal (LC) alignment in the micron or submicron region. It establishes a pixel with a smaller size to achieve high-resolution images. Compared with the conventional cloth rubbing and AFM scratching techniques, the CAFM nanolithography prevents scratching damage, dust contamination and residual static electricity problems. Furthermore, this inorganic alignment method can also avoid the damage caused by UV light exposure and high-temperature environment.

  13. Electronic properties of graphene encapsulated with different two-dimensional atomic crystals.

    PubMed

    Kretinin, A V; Cao, Y; Tu, J S; Yu, G L; Jalil, R; Novoselov, K S; Haigh, S J; Gholinia, A; Mishchenko, A; Lozada, M; Georgiou, T; Woods, C R; Withers, F; Blake, P; Eda, G; Wirsig, A; Hucho, C; Watanabe, K; Taniguchi, T; Geim, A K; Gorbachev, R V

    2014-06-11

    Hexagonal boron nitride is the only substrate that has so far allowed graphene devices exhibiting micrometer-scale ballistic transport. Can other atomically flat crystals be used as substrates for making quality graphene heterostructures? Here we report on our search for alternative substrates. The devices fabricated by encapsulating graphene with molybdenum or tungsten disulfides and hBN are found to exhibit consistently high carrier mobilities of about 60 000 cm(2) V(-1) s(-1). In contrast, encapsulation with atomically flat layered oxides such as mica, bismuth strontium calcium copper oxide, and vanadium pentoxide results in exceptionally low quality of graphene devices with mobilities of ∼1000 cm(2) V(-1) s(-1). We attribute the difference mainly to self-cleansing that takes place at interfaces between graphene, hBN, and transition metal dichalcogenides. Surface contamination assembles into large pockets allowing the rest of the interface to become atomically clean. The cleansing process does not occur for graphene on atomically flat oxide substrates.

  14. Atomic Resolution Crystal Structure of NAD+-Dependent Formate Dehydrogenase from Bacterium Moraxella sp. C-1

    PubMed Central

    Shabalin, I.G.; Polyakov, K.M.; Tishkov, V.I.

    2009-01-01

    The crystal structure of the ternary complex of NAD+-dependent formate dehydrogenase from the methylotrophic bacterium Moraxella sp. C-1 with the cofactor (NAD+) and the inhibitor (azide ion) was established at 1.1 A resolution. The complex mimics the structure of the transition state of the enzymatic reaction. The structure was refined with anisotropic displacitalicents parameters for non-hydrogen atoms to a R factor of 13.4%. Most of the nitrogen, oxygen, and carbon atoms were distinguished based on the analysis of the titalicperature factors and electron density peaks, with the result that side-chain rotamers of histidine residues and most of asparagine and glutamine residues were unambiguously determined. A comparative analysis of the structure of the ternary complex determined at the atomic resolution and the structure of this complex at 1.95 A resolution was performed. In the atomic resolution structure, the covalent bonds in the nicotinamide group are somewhat changed in agreitalicent with the results of quantum mechanical calculations, providing evidence that the cofactor acquires a bipolar form in the transition state of the enzymatic reaction. PMID:22649619

  15. In-Situ Hot Stage Atomic Force Microscopy Study of Poly(E-Caprolactone) Crystal Growth in Ultrathin Films

    NASA Astrophysics Data System (ADS)

    Prud'Homme, Robert E.; Mareau, Vincent H.

    2005-03-01

    Morphologies, growth rates and melting of isothermally crystallized ultrathin (200 to 1 nm) poly(e-caprolactone) (PCL) films have been investigated in real-time by atomic force microscopy. The flat-on orientation of the lamellar crystals relative to the substrate was determined by electron diffraction. The truncated lozenge shape PCL crystals observed at low undercooling become distorted for films of thicknesses equal or thinner than the lamellar thickness, which depends on the crystallization temperature but not on the initial film thickness. The melting behavior of distorted crystals differs from that of undistorted ones, and their growth is slower and non-linear. The crystal growth rate decreases greatly with the film thickness. All these observations are discussed in terms of the diffusion of the polymer chains from the melt to the crystal growth front.

  16. Photoluminescence polarization anisotropy for studying long-range structural ordering within semiconductor multi-atomic alloys and organic crystals

    SciTech Connect

    Prutskij, T.; Percino, J.; Orlova, T.; Vavilova, L.

    2013-12-04

    Long-range structural ordering within multi-component semiconductor alloys and organic crystals leads to significant optical anisotropy and, in particular, to anisotropy of the photoluminescence (PL) emission. The PL emission of ternary and quaternary semiconductor alloys is polarized if there is some amount of the atomic ordering within the crystal structure. We analyze the polarization of the PL emission from the quaternary GaInAsP semiconductor alloy grown by Liquid Phase Epitaxy (LPE) and conclude that it could be caused by low degree atomic ordering within the crystal structure together with the thermal biaxial strain due to difference between the thermal expansion coefficients of the layer and the substrate. We also study the state of polarization of the PL from organic crystals in order to identify different features of the crystal PL spectrum.

  17. Localization and orientation of heavy-atom cluster compounds in protein crystals using molecular replacement

    PubMed Central

    Dahms, Sven O.; Kuester, Miriam; Streb, Carsten; Roth, Christian; Sträter, Norbert; Than, Manuel E.

    2013-01-01

    Heavy-atom clusters (HA clusters) containing a large number of specifically arranged electron-dense scatterers are especially useful for experimental phase determination of large complex structures, weakly diffracting crystals or structures with large unit cells. Often, the determination of the exact orientation of the HA cluster and hence of the individual heavy-atom positions proves to be the critical step in successful phasing and subsequent structure solution. Here, it is demonstrated that molecular replacement (MR) with either anomalous or isomorphous differences is a useful strategy for the correct placement of HA cluster compounds. The polyoxometallate cluster hexasodium α-metatungstate (HMT) was applied in phasing the structure of death receptor 6. Even though the HA cluster is bound in alternate partially occupied orientations and is located at a special position, its correct localization and orientation could be determined at resolutions as low as 4.9 Å. The broad applicability of this approach was demonstrated for five different derivative crystals that included the compounds tantalum tetradeca­bromide and trisodium phosphotungstate in addition to HMT. The correct placement of the HA cluster depends on the length of the intramolecular vectors chosen for MR, such that both a larger cluster size and the optimal choice of the wavelength used for anomalous data collection strongly affect the outcome. PMID:23385464

  18. Real-time atomic-resolution imaging of crystal growth process in water by phase modulation atomic force microscopy at one frame per second

    SciTech Connect

    Miyata, Kazuki; Asakawa, Hitoshi; Fukuma, Takeshi

    2013-11-11

    Recent advancement in dynamic-mode atomic force microscopy (AFM) has enabled its operation in liquid with atomic-scale resolution. However, its imaging speed has often been too slow to visualize atomic-scale dynamic processes. Here, we propose a method for making a significant improvement in the operation speed of dynamic-mode AFM. In this method, we use a wideband and low-latency phase detector with an improved algorithm for the signal complexification. We demonstrate atomic-scale imaging of a calcite crystal growth process in water at one frame per second. The significant improvement in the imaging speed should enable various studies on unexplored atomic-scale interfacial processes.

  19. 2D materials for nanophotonic devices

    NASA Astrophysics Data System (ADS)

    Xu, Renjing; Yang, Jiong; Zhang, Shuang; Pei, Jiajie; Lu, Yuerui

    2015-12-01

    Two-dimensional (2D) materials have become very important building blocks for electronic, photonic, and phononic devices. The 2D material family has four key members, including the metallic graphene, transition metal dichalcogenide (TMD) layered semiconductors, semiconducting black phosphorous, and the insulating h-BN. Owing to the strong quantum confinements and defect-free surfaces, these atomically thin layers have offered us perfect platforms to investigate the interactions among photons, electrons and phonons. The unique interactions in these 2D materials are very important for both scientific research and application engineering. In this talk, I would like to briefly summarize and highlight the key findings, opportunities and challenges in this field. Next, I will introduce/highlight our recent achievements. We demonstrated atomically thin micro-lens and gratings using 2D MoS2, which is the thinnest optical component around the world. These devices are based on our discovery that the elastic light-matter interactions in highindex 2D materials is very strong. Also, I would like to introduce a new two-dimensional material phosphorene. Phosphorene has strongly anisotropic optical response, which creates 1D excitons in a 2D system. The strong confinement in phosphorene also enables the ultra-high trion (charged exciton) binding energies, which have been successfully measured in our experiments. Finally, I will briefly talk about the potential applications of 2D materials in energy harvesting.

  20. Aniso2D

    2005-07-01

    Aniso2d is a two-dimensional seismic forward modeling code. The earth is parameterized by an X-Z plane in which the seismic properties Can have monoclinic with x-z plane symmetry. The program uses a user define time-domain wavelet to produce synthetic seismograms anrwhere within the two-dimensional media.

  1. Towards 2D nanocomposites

    NASA Astrophysics Data System (ADS)

    Jang, Hyun-Sook; Yu, Changqian; Hayes, Robert; Granick, Steve

    2015-03-01

    Polymer vesicles (``polymersomes'') are an intriguing class of soft materials, commonly used to encapsulate small molecules or particles. Here we reveal they can also effectively incorporate nanoparticles inside their polymer membrane, leading to novel ``2D nanocomposites.'' The embedded nanoparticles alter the capacity of the polymersomes to bend and to stretch upon external stimuli.

  2. Interlayer Potassium And Its Neighboring Atoms in Micas: Crystal-Chemical Modeling And Xanes Spectroscopy

    SciTech Connect

    Brigatti, M.F.; Malferrari, D.; Poppi, M.; Mottana, A.; Cibin, G.; Marcelli, A.; Cinque, G.

    2009-05-12

    A detailed description of the interlayer site in trioctahedral true micas is presented based on a statistical appraisal of crystal-chemical, structural, and spectroscopic data determined on two sets of trioctahedral micas extensively studied by both X-ray diffraction refinement on single crystals (SC-XRD) and X-ray absorption fine spectroscopy (XAFS) at the potassium K-edge. Spectroscopy was carried out on both random powders and oriented cleavage flakes, the latter setting taking advantage of the polarized character of synchrotron radiation. Such an approach (AXANES) is shown to be complementary to crystal-chemical investigation based on SC-XRD refinement. However, the results are not definitive as they focus on few samples having extreme features only (e.g., end-members, unusual compositions, and samples with extreme and well-identified substitution mechanisms). The experimental absorption K-edge (XANES) for potassium was decomposed by calculation and extrapolated into a full in-plane absorption component ({sigma}{parallel}) and a full out-of-plane absorption component ({sigma}{perpendicular}). These two patterns reflect different structural features: {sigma}{parallel}represents the arrangement of the atoms located in the mica interlayer space and facing tetrahedral sheets; {sigma}{perpendicular} is associated with multiple-scattering interactions entering deep into the mica structure, thus also reflecting interactions with the heavy atoms (essentially Fe) located in the octahedral sheet. The out-of-plane patterns also provide insights into the electronic properties of the octahedral cations, such as their oxidation states (e.g., Fe{sup 2+} and Fe{sup 3+}) and their ordering (e.g., trans- vs. cis-setting). It is also possible to distinguish between F- and OH-rich micas due to peculiar absorption features originating from the F vs. OH occupancy of the O4 octahedral site. Thus, combining crystal-chemical, structural, and spectroscopic information is shown to be a

  3. On the reproducibility of protein crystal structures: five atomic resolution structures of trypsin

    PubMed Central

    Liebschner, Dorothee; Dauter, Miroslawa; Brzuszkiewicz, Anna; Dauter, Zbigniew

    2013-01-01

    Structural studies of proteins usually rely on a model obtained from one crystal. By investigating the details of this model, crystallographers seek to obtain insight into the function of the macromolecule. It is therefore important to know which details of a protein structure are reproducible or to what extent they might differ. To address this question, the high-resolution structures of five crystals of bovine trypsin obtained under analogous conditions were compared. Global parameters and structural details were investigated. All of the models were of similar quality and the pairwise merged intensities had large correlation coefficients. The Cα and backbone atoms of the structures superposed very well. The occupancy of ligands in regions of low thermal motion was reproducible, whereas solvent molecules containing heavier atoms (such as sulfur) or those located on the surface could differ significantly. The coordination lengths of the calcium ion were conserved. A large proportion of the multiple conformations refined to similar occupancies and the residues adopted similar orientations. More than three quarters of the water-molecule sites were conserved within 0.5 Å and more than one third were conserved within 0.1 Å. An investigation of the protonation states of histidine residues and carboxylate moieties was consistent for all of the models. Radiation-damage effects to disulfide bridges were observed for the same residues and to similar extents. Main-chain bond lengths and angles averaged to similar values and were in agreement with the Engh and Huber targets. Other features, such as peptide flips and the double conformation of the inhibitor molecule, were also reproducible in all of the trypsin structures. Therefore, many details are similar in models obtained from different crystals. However, several features of residues or ligands located in flexible parts of the macromolecule may vary significantly, such as side-chain orientations and the occupancies

  4. Effect of interlayer interactions on exciton luminescence in atomic-layered MoS2 crystals

    NASA Astrophysics Data System (ADS)

    Kim, Jung Gon; Yun, Won Seok; Jo, Sunghwan; Lee, Jaedong; Cho, Chang-Hee

    2016-07-01

    The atomic-layered semiconducting materials of transition metal dichalcogenides are considered effective light sources with both potential applications in thin and flexible optoelectronics and novel functionalities. In spite of the great interest in optoelectronic properties of two-dimensional transition metal dichalcogenides, the excitonic properties still need to be addressed, specifically in terms of the interlayer interactions. Here, we report the distinct behavior of the A and B excitons in the presence of interlayer interactions of layered MoS2 crystals. Micro-photoluminescence spectroscopic studies reveal that on the interlayer interactions in double layer MoS2 crystals, the emission quantum yield of the A exciton is drastically changed, whereas that of the B exciton remains nearly constant for both single and double layer MoS2 crystals. First-principles density functional theory calculations confirm that a significant charge redistribution occurs in the double layer MoS2 due to the interlayer interactions producing a local electric field at the interfacial region. Analogous to the quantum-confined Stark effect, we suggest that the distinct behavior of the A and B excitons can be explained by a simplified band-bending model.

  5. Effect of interlayer interactions on exciton luminescence in atomic-layered MoS2 crystals

    PubMed Central

    Kim, Jung Gon; Yun, Won Seok; Jo, Sunghwan; Lee, JaeDong; Cho, Chang-Hee

    2016-01-01

    The atomic-layered semiconducting materials of transition metal dichalcogenides are considered effective light sources with both potential applications in thin and flexible optoelectronics and novel functionalities. In spite of the great interest in optoelectronic properties of two-dimensional transition metal dichalcogenides, the excitonic properties still need to be addressed, specifically in terms of the interlayer interactions. Here, we report the distinct behavior of the A and B excitons in the presence of interlayer interactions of layered MoS2 crystals. Micro-photoluminescence spectroscopic studies reveal that on the interlayer interactions in double layer MoS2 crystals, the emission quantum yield of the A exciton is drastically changed, whereas that of the B exciton remains nearly constant for both single and double layer MoS2 crystals. First-principles density functional theory calculations confirm that a significant charge redistribution occurs in the double layer MoS2 due to the interlayer interactions producing a local electric field at the interfacial region. Analogous to the quantum-confined Stark effect, we suggest that the distinct behavior of the A and B excitons can be explained by a simplified band-bending model. PMID:27416744

  6. Determining the Molecular Growth Mechanisms of Protein Crystal faces by Atomic Force Microscopy

    NASA Technical Reports Server (NTRS)

    Li, Huayu; Nadarajah, Arunan; Pusey, Marc L.

    1998-01-01

    A high resolution atomic force microscopy (AFM) study had shown that the molecular packing on the tetragonal lysozyme (110) face corresponded to only one of two possible packing arrangements, suggesting that growth layers on this face were of bimolecular height (Li et al., 1998). Theoretical analyses of the packing had also indicated that growth of this face should proceed by the addition of growth units of at least tetramer size corresponding to the 43 helices in the crystal. In this study an AFM linescan technique was devised to measure the dimensions of individual growth units on protein crystal faces. The growth process of tetragonal lysozyme crystals was slowed down by employing very low supersaturations. As a result images of individual growth events on the (110) face were observed, shown by jump discontinuities in the growth step in the linescan images. The growth unit dimension in the scanned direction was obtained by suitably averaging these images. A large number of scans in two directions on the (110) face were performed and the distribution of lysozyme aggregate sizes were obtained. A variety of growth units, all of which were 43 helical lysozyme aggregates, were shown to participate in the growth process with a 43 tetramer being the minimum observed size. This technique represents a new application for AFM allowing time resolved studies of molecular process to be carried out.

  7. Determining the Molecular Growth Mechanisms of Protein Crystal Faces by Atomic Force Microscopy

    NASA Technical Reports Server (NTRS)

    Nadarajah, Arunan; Li, Huayu; Pusey, Marc L.

    1999-01-01

    A high resolution atomic force microscopy (AFM) study had shown that the molecular packing on the tetragonal lysozyme (110) face corresponded to only one of two possible packing arrangements, suggesting that growth layers on this face were of bimolecular height. Theoretical analyses of the packing also indicated that growth of this face should proceed by the addition of growth units of at least tetramer size corresponding to the 43 helices in the crystal. In this study an AFM linescan technique was devised to measure the dimensions of individual growth units on protein crystal faces as they were being incorporated into the lattice. Images of individual growth events on the (110) face of tetragonal lysozyme crystals were observed, shown by jump discontinuities in the growth step in the linescan images as shown in the figure. The growth unit dimension in the scanned direction was obtained from these images. A large number of scans in two directions on the (110) face were performed and the distribution of lysozyme growth unit sizes were obtained. A variety of unit sizes corresponding to 43 helices, were shown to participate in the growth process, with the 43 tetramer being the minimum observed size. This technique represents a new application for AFM allowing time resolved studies of molecular process to be carried out.

  8. Spontaneous emission from a microwave-driven four-level atom in an anisotropic photonic crystal

    NASA Astrophysics Data System (ADS)

    Jiang, Li; Wan, Ren-Gang; Yao, Zhi-Hai

    2016-10-01

    The spontaneous emission from a microwave-driven four-level atom embedded in an anisotropic photonic crystal is studied. Due to the modified density of state (DOS) in the anisotropic photonic band gap (PBG) and the coherent control induced by the coupling fields, spontaneous emission can be significantly enhanced when the position of the spontaneous emission peak gets close to the band gap edge. As a result of the closed-loop interaction between the fields and the atom, the spontaneous emission depends on the dynamically induced Autler-Townes splitting and its position relative to the PBG. Interesting phenomena, such as spectral-line suppression, enhancement and narrowing, and fluorescence quenching, appear in the spontaneous emission spectra, which are modulated by amplitudes and phases of the coherently driven fields and the effect of PBG. This theoretical study can provide us with more efficient methods to manipulate the atomic spontaneous emission. Project supported by the National Natural Science Foundation of China (Grant Nos. 11447232, 11204367, 11447157, and 11305020).

  9. Mesh2d

    2011-12-31

    Mesh2d is a Fortran90 program designed to generate two-dimensional structured grids of the form [x(i),y(i,j)] where [x,y] are grid coordinates identified by indices (i,j). The x(i) coordinates alone can be used to specify a one-dimensional grid. Because the x-coordinates vary only with the i index, a two-dimensional grid is composed in part of straight vertical lines. However, the nominally horizontal y(i,j0) coordinates along index i are permitted to undulate or otherwise vary. Mesh2d also assignsmore » an integer material type to each grid cell, mtyp(i,j), in a user-specified manner. The complete grid is specified through three separate input files defining the x(i), y(i,j), and mtyp(i,j) variations.« less

  10. On the reproducibility of protein crystal structures: five atomic resolution structures of trypsin

    SciTech Connect

    Liebschner, Dorothee; Dauter, Miroslawa; Brzuszkiewicz, Anna; Dauter, Zbigniew

    2013-08-01

    Details of five very high-resolution accurate structures of bovine trypsin are compared in the context of the reproducibility of models obtained from crystals grown under identical conditions. Structural studies of proteins usually rely on a model obtained from one crystal. By investigating the details of this model, crystallographers seek to obtain insight into the function of the macromolecule. It is therefore important to know which details of a protein structure are reproducible or to what extent they might differ. To address this question, the high-resolution structures of five crystals of bovine trypsin obtained under analogous conditions were compared. Global parameters and structural details were investigated. All of the models were of similar quality and the pairwise merged intensities had large correlation coefficients. The C{sup α} and backbone atoms of the structures superposed very well. The occupancy of ligands in regions of low thermal motion was reproducible, whereas solvent molecules containing heavier atoms (such as sulfur) or those located on the surface could differ significantly. The coordination lengths of the calcium ion were conserved. A large proportion of the multiple conformations refined to similar occupancies and the residues adopted similar orientations. More than three quarters of the water-molecule sites were conserved within 0.5 Å and more than one third were conserved within 0.1 Å. An investigation of the protonation states of histidine residues and carboxylate moieties was consistent for all of the models. Radiation-damage effects to disulfide bridges were observed for the same residues and to similar extents. Main-chain bond lengths and angles averaged to similar values and were in agreement with the Engh and Huber targets. Other features, such as peptide flips and the double conformation of the inhibitor molecule, were also reproducible in all of the trypsin structures. Therefore, many details are similar in models obtained

  11. Glitter in a 2D monolayer.

    PubMed

    Yang, Li-Ming; Dornfeld, Matthew; Frauenheim, Thomas; Ganz, Eric

    2015-10-21

    We predict a highly stable and robust atomically thin gold monolayer with a hexagonal close packed lattice stabilized by metallic bonding with contributions from strong relativistic effects and aurophilic interactions. We have shown that the framework of the Au monolayer can survive 10 ps MD annealing simulations up to 1400 K. The framework is also able to survive large motions out of the plane. Due to the smaller number of bonds per atom in the 2D layer compared to the 3D bulk we observe significantly enhanced energy per bond (0.94 vs. 0.52 eV per bond). This is similar to the increase in bond strength going from 3D diamond to 2D graphene. It is a non-magnetic metal, and was found to be the global minima in the 2D space. Phonon dispersion calculations demonstrate high kinetic stability with no negative modes. This 2D gold monolayer corresponds to the top monolayer of the bulk Au(111) face-centered cubic lattice. The close-packed lattice maximizes the aurophilic interactions. We find that the electrons are completely delocalized in the plane and behave as 2D nearly free electron gas. We hope that the present work can inspire the experimental fabrication of novel free standing 2D metal systems.

  12. Quantum anomalous Hall effect in atomic crystal layers from in-plane magnetization

    NASA Astrophysics Data System (ADS)

    Ren, Yafei; Zeng, Junjie; Deng, Xinzhou; Yang, Fei; Pan, Hui; Qiao, Zhenhua

    2016-08-01

    We theoretically demonstrate that with in-plane magnetization, the quantum anomalous Hall effect (QAHE) can be realized in two-dimensional atomic crystal layers with preserved inversion symmetry but broken out-of-plane mirror reflection symmetry. By taking the honeycomb lattice system as an example, we find that the low-buckled structure satisfying the symmetry criteria is crucial to induce QAHE. The topologically nontrivial bulk gap carrying a Chern number of C =±1 opens in the vicinity of the saddle points M , where the band dispersion exhibits strong anisotropy. We further show that the QAHE with electrically tunable Chern number can be achieved in Bernal-stacked multilayer systems, and the applied interlayer potential differences can dramatically decrease the critical magnetization to make the QAHE experimentally feasible.

  13. Study of atomic layer epitaxy of zinc oxide by in-situ quartz crystal microgravimetry

    NASA Astrophysics Data System (ADS)

    Yousfi, El Bekkaye; Fouache, Jacques; Lincot, Daniel

    2000-01-01

    The deposition of ZnO thin films by atomic layer epitaxy (ALE) from diethylzinc and water precursors is studied for the first time by an in-situ quartz crystal microbalance technique. Quantitative measurement of the growth with a resolution down to the monolayer level is demonstrated. Influence of temperature, pulse lengths and substrate characteristics has been studied. The site saturation regime (ALE window) is between 100°C and 160°C and corresponds to the growth of one (100) monolayer with possible effects of roughness and surface reconstruction. Effect of nucleation and coalescence has been clearly evidenced both on foreign substrates and more surprisingly on ZnO substrates depending of the duration of the rest period. The analysis of the mass variation during individual cycles raises some questions about the growth mechanism.

  14. Clean surface processing of rubrene single crystal immersed in ionic liquid by using frequency modulation atomic force microscopy

    SciTech Connect

    Yokota, Yasuyuki; Hara, Hisaya; Morino, Yusuke; Bando, Ken-ichi; Imanishi, Akihito; Fukui, Ken-ichi; Uemura, Takafumi; Takeya, Jun

    2014-06-30

    Surface processing of a rubrene single crystal immersed in ionic liquids is valuable for further development of low voltage transistors operated by an electric double layer. We performed a precise and clean surface processing based on the tip-induced dissolution of rubrene molecules at the ionic liquid/rubrene single crystal interfaces by using frequency modulation atomic force microscopy. Molecular resolution imaging revealed that the tip-induced dissolution proceeded via metastable low density states derived from the anisotropic intermolecular interactions within the crystal structure.

  15. Clean surface processing of rubrene single crystal immersed in ionic liquid by using frequency modulation atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Yokota, Yasuyuki; Hara, Hisaya; Morino, Yusuke; Bando, Ken-ichi; Imanishi, Akihito; Uemura, Takafumi; Takeya, Jun; Fukui, Ken-ichi

    2014-06-01

    Surface processing of a rubrene single crystal immersed in ionic liquids is valuable for further development of low voltage transistors operated by an electric double layer. We performed a precise and clean surface processing based on the tip-induced dissolution of rubrene molecules at the ionic liquid/rubrene single crystal interfaces by using frequency modulation atomic force microscopy. Molecular resolution imaging revealed that the tip-induced dissolution proceeded via metastable low density states derived from the anisotropic intermolecular interactions within the crystal structure.

  16. Synthesis, X-ray crystal structure, optical properties and DFT studies of a new 2D layered iodide bridged Pb(II) coordination polymer with 2,3-bis(2-pyridyl)pyrazine

    SciTech Connect

    Saghatforoush, Lotfali Bakhtiari, Akbar; Gheleji, Hojjat

    2015-01-15

    The synthesis of two dimensional (2D) coordination polymer [Pb{sub 2}(µ-I){sub 2}(µ-dpp-N,N,N,N)(µ-dpp-N,N)I{sub 2}]{sub n} (dpp=2,3-bis(2-pyridyl)pyrazine) is reported. As determined by X-ray diffraction of a twinned crystal, the dpp ligand simultaneously adopts a bis–bidentate and bis–monodentate coordination mode in the crystal structure of compound. The electronic band structure along with density of states (DOS) calculated by the DFT method indicates that the compound is an indirect band gap semiconductor. According to the DFT calculations, the observed emission of the compound at 600 nm in solid phase could be attributed to arise from an excited LLCT state (dpp-π{sup ⁎} [C-2p and N-2p states, CBs] to I-6p state [VBs]). The linear optical properties of the compound are also calculated by DFT method. The structure of the compound in solution phase is discussed based on the measured {sup 1}H NMR and fluorescence spectra in DMSO. TGA studies indicate that the compound is thermally stable up to 210 °C. - Graphical abstract: The synthesis, crystal structure and emission spectra of [Pb{sub 2}(µ-I){sub 2}(µ-dpp-N,N,N,N)(µ-dpp-N,N)I{sub 2}]{sub n} is presented. The electronic band structure and linear optical properties of the compound are calculated by the DFT method. - Highlights: • Two dimensional [Pb{sub 2}(µ-I){sub 2}(µ-dpp-N,N,N,N)(µ-dpp-N,N)I{sub 2}]{sub n} has been prepared. • The structure of the compound is determined by XRD of a twinned crystal. • DFT calculations indicate that the compound is an indirect band gap semiconductor. • As shown by DFT calculations, the emission band of the compound is LLCT. • Solution phase structure of compound is explored by {sup 1}H NMR and emission spectra.

  17. On the elastic–plastic decomposition of crystal deformation at the atomic scale

    SciTech Connect

    Stukowski, Alexander; Arsenlis, A.

    2012-03-02

    Given two snapshots of an atomistic system, taken at different stages of the deformation process, one can compute the incremental deformation gradient field, F, as defined by continuum mechanics theory, from the displacements of atoms. However, such a kinematic analysis of the total deformation does not reveal the respective contributions of elastic and plastic deformation. We develop a practical technique to perform the multiplicative decomposition of the deformation field, F = FeFp, into elastic and plastic parts for the case of crystalline materials. The described computational analysis method can be used to quantify plastic deformation in a material due to crystal slip-based mechanisms in molecular dynamics and molecular statics simulations. The knowledge of the plastic deformation field, Fp, and its variation with time can provide insight into the number, motion and localization of relevant crystal defects such as dislocations. As a result, the computed elastic field, Fe, provides information about inhomogeneous lattice strains and lattice rotations induced by the presence of defects.

  18. On the elastic–plastic decomposition of crystal deformation at the atomic scale

    DOE PAGES

    Stukowski, Alexander; Arsenlis, A.

    2012-03-02

    Given two snapshots of an atomistic system, taken at different stages of the deformation process, one can compute the incremental deformation gradient field, F, as defined by continuum mechanics theory, from the displacements of atoms. However, such a kinematic analysis of the total deformation does not reveal the respective contributions of elastic and plastic deformation. We develop a practical technique to perform the multiplicative decomposition of the deformation field, F = FeFp, into elastic and plastic parts for the case of crystalline materials. The described computational analysis method can be used to quantify plastic deformation in a material due tomore » crystal slip-based mechanisms in molecular dynamics and molecular statics simulations. The knowledge of the plastic deformation field, Fp, and its variation with time can provide insight into the number, motion and localization of relevant crystal defects such as dislocations. As a result, the computed elastic field, Fe, provides information about inhomogeneous lattice strains and lattice rotations induced by the presence of defects.« less

  19. From single crystal surfaces to single atoms: investigating active sites in electrocatalysis.

    PubMed

    O'Mullane, Anthony P

    2014-04-21

    Electrocatalytic processes will undoubtedly be at the heart of energising future transportation and technology with the added importance of being able to create the necessary fuels required to do so in an environmentally friendly and cost effective manner. For this to be successful two almost mutually exclusive surface properties need to be reconciled, namely producing highly active/reactive surface sites that exhibit long term stability. This article reviews the various approaches which have been undertaken to study the elusive nature of these active sites on metal surfaces which are considered as adatoms or clusters of adatoms with low coordination number. This includes the pioneering studies at extended well defined stepped single crystal surfaces using cyclic voltammetry up to the highly sophisticated in situ electrochemical imaging techniques used to study chemically synthesised nanomaterials. By combining the information attained from single crystal surfaces, individual nanoparticles of defined size and shape, density functional theory calculations and new concepts such as mesoporous multimetallic thin films and single atom electrocatalysts new insights into the design and fabrication of materials with highly active but stable active sites can be achieved. The area of electrocatalysis is therefore not only a fascinating and exciting field in terms of realistic technological and economical benefits but also from the fundamental understanding that can be acquired by studying such an array of interesting materials. PMID:24599277

  20. Analysis of anomalous slip in Ta single crystals using optical, atomic force, and orientation imaging microscopies

    SciTech Connect

    Stoelken, J.S.; King, W.E.; Schwartz, A.J.; Campbell, G.H.; Balooch, M.

    1999-07-01

    High purity Ta single crystals oriented for single slip were deformed in compression at 300K and 77K. The sample deformed at 300K exhibited wavy glide whereas the sample deformed at 77K exhibited anomalous slip. Sharp load drops were recorded in the stress-strain curve of the sample tested at 77K. Previous work attributes such unloading events to either the formation of large deformation twins or to the anomalous slip process itself. Orientation imaging microscopy was applied to probe lattice rotations occurring as a result of deformation in an effort to detect the presence of large deformation twins, none were found. Optical and atomic force microscopies were applied to map the slip traces appearing on the sample surface. Atomic force microscopy revealed that the fine structure within the rather coarse anomalous slip bands is comprised of atomistic scale slip lines organized into packets. These slip packets appear to account for the fine slip traces often observed within anomalous slip bands.

  1. Slow light enhanced atomic frequency comb quantum memories in photonic crystal waveguides

    NASA Astrophysics Data System (ADS)

    Yuan, Chenzhi; Zhang, Wei; Huang, Yidong; Peng, Jiangde

    2016-09-01

    In this paper, we propose a slow light-enhanced quantum memory with high efficiency based on atomic frequency comb (AFC) in ion-doped photonic crystal waveguide (PCW). The performance of the quantum memory is investigated theoretically, considering the impact of the signal bandwidth. Both the forward and backward retrieval schemes are analyzed. In the forward retrieval scheme, the analysis shows that a moderate slow light effect can improve the retrieval efficiency to above 50% with very high fidelity, even when the intrinsic optical depth is very low and the signal bandwidth is comparable with the AFC bandwidth. In the backward retrieval scheme, retrieval efficiency larger than 90% can be obtained and fidelity can remain above 90% for signal with bandwidth much narrower than AFC bandwidth, when moderate slow light is introduced into waveguide with low intrinsic optical depth. Although the phase mismatching effect limits the slow light enhancement on retrieval efficiency and decreases the fidelity for signal with bandwidth approaching AFC bandwidth, we design a modified atomic frequency comb structure (MAFC) based on which a moderate slow light can make the retrieval efficiency larger than 85% and keep the fidelity above 80%. Our calculations show that the proposed scheme provides a promising way to realize high efficiency on-chip quantum memory. Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2016-60662-3

  2. X-ray crystal structure of anhydrous chitosan at atomic resolution.

    PubMed

    Naito, Philip-Kunio; Ogawa, Yu; Sawada, Daisuke; Nishiyama, Yoshiharu; Iwata, Tadahisa; Wada, Masahisa

    2016-07-01

    We determined the crystal structure of anhydrous chitosan at atomic resolution, using X-ray fiber diffraction data extending to 1.17 Å resolution. The unit cell [a = 8.129(7) Å, b = 8.347(6) Å, c = 10.311(7) Å, space group P21 21 21 ] of anhydrous chitosan contains two chains having one glucosamine residue in the asymmetric unit with the primary hydroxyl group in the gt conformation, that could be directly located in the Fourier omit map. The molecular arrangement of chitosan is very similar to the corner chains of cellulose II implying similar intermolecular hydrogen bonding between O6 and the amine nitrogen atom, and an intramolecular bifurcated hydrogen bond from O3 to O5 and O6. In addition to the classical hydrogen bonds, all the aliphatic hydrogens were involved in one or two weak hydrogen bonds, mostly helping to stabilize cohesion between antiparallel chains. © 2016 Wiley Periodicals, Inc. Biopolymers 105: 361-368, 2016.

  3. Slow light enhanced atomic frequency comb quantum memories in photonic crystal waveguides

    NASA Astrophysics Data System (ADS)

    Yuan, Chenzhi; Zhang, Wei; Huang, Yidong; Peng, Jiangde

    2016-09-01

    In this paper, we propose a slow light-enhanced quantum memory with high efficiency based on atomic frequency comb (AFC) in ion-doped photonic crystal waveguide (PCW). The performance of the quantum memory is investigated theoretically, considering the impact of the signal bandwidth. Both the forward and backward retrieval schemes are analyzed. In the forward retrieval scheme, the analysis shows that a moderate slow light effect can improve the retrieval efficiency to above 50% with very high fidelity, even when the intrinsic optical depth is very low and the signal bandwidth is comparable with the AFC bandwidth. In the backward retrieval scheme, retrieval efficiency larger than 90% can be obtained and fidelity can remain above 90% for signal with bandwidth much narrower than AFC bandwidth, when moderate slow light is introduced into waveguide with low intrinsic optical depth. Although the phase mismatching effect limits the slow light enhancement on retrieval efficiency and decreases the fidelity for signal with bandwidth approaching AFC bandwidth, we design a modified atomic frequency comb structure (MAFC) based on which a moderate slow light can make the retrieval efficiency larger than 85% and keep the fidelity above 80%. Our calculations show that the proposed scheme provides a promising way to realize high efficiency on-chip quantum memory.

  4. The interaction of 193-nm excimer laser irradiation with single-crystal zinc oxide: Neutral atomic zinc and oxygen emission

    SciTech Connect

    Kahn, E. H.; Langford, S. C.; Dickinson, J. T.; Boatner, Lynn A

    2013-01-01

    We report mass-resolved time-of-flight measurements of neutral particles from the surface of single-crystal ZnO during pulsed 193-nm irradiation at laser fluences below the threshold for avalanche breakdown. The major species emitted are atomic Zn and O. We examine the emissions of atomic Zn as a function of laser fluence and laser exposure. Defects at the ZnO surface appear necessary for the detection of these emissions. Our results suggest that the production of defects is necessary to explain intense sustained emissions at higher fluence. Rapid, clean surface etching and high atomic zinc kinetic energies seen at higher laser fluences are also discussed.

  5. Quantitative analysis of surface atom positions in a thick crystal as determined by a reconstructed exit wave.

    PubMed

    Kawasaki, Tadahiro; Taya, Masaki; Takai, Yoshizo

    2003-01-01

    Atomic structures of an Au (110) 2 x 1 reconstructed surface were analysed quantitatively using an exit wave reconstructed by the three-dimensional Fourier filtering method in high-resolution transmission electron microscopy. To reconstruct the exit wave in a relatively thick crystal, a practical criterion was proposed in the present analysis. In the 'pseudo-exit wave' obtained by the proposed criterion, relaxation of surface atoms was clearly visible in the top three layers. The atoms' displacement was measured to be about 5-20 pm. For quantitative analysis of the atom column positions, image contrast calculations were performed using a structural model of the Au (110) reconstructed surface. Calculations confirmed that the reconstructed pseudo-exit wave could represent the atom column positions directly with an accuracy of several pm, even for a relaxed surface, provided the sample thickness was <7 nm.

  6. Atomic Structure of Luminescent Centers in High-Efficiency Ce-doped w-AlN Single Crystal

    PubMed Central

    Ishikawa, Ryo; Lupini, Andrew R.; Oba, Fumiyasu; Findlay, Scott D.; Shibata, Naoya; Taniguchi, Takashi; Watanabe, Kenji; Hayashi, Hiroyuki; Sakai, Toshifumi; Tanaka, Isao; Ikuhara, Yuichi; Pennycook, Stephen J.

    2014-01-01

    Rare-earth doped wurtzite-type aluminum nitride (w-AlN) has great potential for high-efficiency electroluminescent applications over a wide wavelength range. However, because of their large atomic size, it has been difficult to stably dope individual rare-earth atoms into the w-AlN host lattice. Here we use a reactive flux method under high pressure and high temperature to obtain cerium (Ce) doped w-AlN single crystals with pink-colored luminescence. In order to elucidate the atomic structure of the luminescent centers, we directly observe individual Ce dopants in w-AlN using annular dark-field scanning transmission electron microscopy. We find that Ce is incorporated as single, isolated atoms inside the w-AlN lattice occupying Al substitutional sites. This new synthesis method represents a new alternative strategy for doping size-mismatched functional atoms into wide band-gap materials. PMID:24445335

  7. Atomic structure of luminescent centers in high-efficiency Ce-doped w-AlN single crystal.

    PubMed

    Ishikawa, Ryo; Lupini, Andrew R; Oba, Fumiyasu; Findlay, Scott D; Shibata, Naoya; Taniguchi, Takashi; Watanabe, Kenji; Hayashi, Hiroyuki; Sakai, Toshifumi; Tanaka, Isao; Ikuhara, Yuichi; Pennycook, Stephen J

    2014-01-01

    Rare-earth doped wurtzite-type aluminum nitride (w-AlN) has great potential for high-efficiency electroluminescent applications over a wide wavelength range. However, because of their large atomic size, it has been difficult to stably dope individual rare-earth atoms into the w-AlN host lattice. Here we use a reactive flux method under high pressure and high temperature to obtain cerium (Ce) doped w-AlN single crystals with pink-colored luminescence. In order to elucidate the atomic structure of the luminescent centers, we directly observe individual Ce dopants in w-AlN using annular dark-field scanning transmission electron microscopy. We find that Ce is incorporated as single, isolated atoms inside the w-AlN lattice occupying Al substitutional sites. This new synthesis method represents a new alternative strategy for doping size-mismatched functional atoms into wide band-gap materials. PMID:24445335

  8. Structural investigation of ionic liquid/rubrene single crystal interfaces by using frequency-modulation atomic force microscopy.

    PubMed

    Yokota, Yasuyuki; Hara, Hisaya; Harada, Tomohiro; Imanishi, Akihito; Uemura, Takafumi; Takeya, Jun; Fukui, Ken-ichi

    2013-11-21

    Frequency-modulation atomic force microscopy (FM-AFM) was employed to reveal the structural properties of a rubrene single crystal immersed in an ionic liquid. We found large vacancies formed by the anisotropic dissolution of rubrene molecules. Molecular resolution imaging revealed that structures of FM-AFM images deviated from the bulk-terminated structure. PMID:24091742

  9. Probing the conformation and 2D-distribution of pyrene-terminated redox-labeled poly(ethylene glycol) chains end-adsorbed on HOPG using cyclic voltammetry and atomic force electrochemical microscopy.

    PubMed

    Anne, Agnès; Bahri, Mohamed Ali; Chovin, Arnaud; Demaille, Christophe; Taofifenua, Cécilia

    2014-03-14

    The present paper aims at illustrating how end-attachment of water-soluble flexible chains bearing a terminal functional group onto graphene-like surfaces has to be carefully tuned to ensure the proper positioning of the functional moiety with respect to the anchoring surface. The model experimental system considered here consists of a layer of poly(ethylene glycol) (PEG) chains, bearing an adsorbing pyrene foot and a ferrocene (Fc) redox functional head, self-assembled onto highly oriented pyrolytic graphite (HOPG). Cyclic voltammetry is used to accurately measure the chain coverage and gain insights into the microenvironment experienced by the Fc heads. Molecule-touching atomic force electrochemical microscopy (Mt/AFM-SECM) is used to simultaneously probe the chain conformation and the position of the Fc heads within the layer, and also to map the 2D-distribution of the chains over the surface. This multiscale electrochemical approach allows us to show that whereas Fc-PEG-pyrene readily self-assembles to form extremely homogeneous layers, the strongly hydrophobic nature of graphite planes results in a complex coverage-dependent structure of the PEG layer due to the interaction of the ferrocene label with the HOPG surface. It is shown that, even though pyrene is known to adsorb particularly strongly onto HOPG, the more weakly adsorbing terminal ferrocene can also act as the chain anchoring moiety especially at low coverage. However we show that beyond a critical coverage value the Fc-PEG-pyrene chains adopt an ideal "foot-on" end-attached conformation allowing the Fc head to explore a volume away from the surface solely limited by the PEG chain elasticity.

  10. Atomic layer deposition of epitaxial layers of anatase on strontium titanate single crystals: Morphological and photoelectrochemical characterization

    SciTech Connect

    Kraus, Theodore J.; Nepomnyashchii, Alexander B.; Parkinson, B. A.

    2015-01-15

    Atomic layer deposition was used to grow epitaxial layers of anatase (001) TiO{sub 2} on the surface of SrTiO{sub 3} (100) crystals with a 3% lattice mismatch. The epilayers grow as anatase (001) as confirmed by x-ray diffraction. Atomic force microscope images of deposited films showed epitaxial layer-by-layer growth up to about 10 nm, whereas thicker films, of up to 32 nm, revealed the formation of 2–5 nm anatase nanocrystallites oriented in the (001) direction. The anatase epilayers were used as substrates for dye sensitization. The as received strontium titanate crystal was not sensitized with a ruthenium-based dye (N3) or a thiacyanine dye (G15); however, photocurrent from excited state electron injection from these dyes was observed when adsorbed on the anatase epilayers. These results show that highly ordered anatase surfaces can be grown on an easily obtained substrate crystal.

  11. Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key.

    PubMed

    Kevorkyants, Ruslan; Wang, Xiqiao; Close, David M; Pavanello, Michele

    2013-11-14

    We present an application of the linear scaling frozen density embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfcc's) of atoms belonging to a guanine radical cation embedded in a guanine hydrochloride monohydrate crystal. The model systems range from an isolated guanine to a 15,000 atom QM/MM cluster where the QM region is comprised of 36 protonated guanine cations, 36 chlorine anions, and 42 water molecules. Our calculations show that the embedding effects of the surrounding crystal cannot be reproduced by small model systems nor by a pure QM/MM procedure. Instead, a large QM region is needed to fully capture the complicated nature of the embedding effects in this system. The unprecedented system size for a relativistic all-electron isotropic hfcc calculation can be approached in this work because the local nature of the electronic structure of the organic crystals considered is fully captured by the FDE approach.

  12. X-ray diffraction analysis of LiCu2O2 crystals with additives of silver atoms

    NASA Astrophysics Data System (ADS)

    Sirotinkin, V. P.; Bush, A. A.; Kamentsev, K. E.; Dau, H. S.; Yakovlev, K. A.; Tishchenko, E. A.

    2015-09-01

    Silver-containing LiCu2O2 crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1- x)CuO · 20 x AgNO3 · 20Li2CO3 (0 ≤ х ≤ 0.5) mixture melt. According to the X-ray spectral and Rietveld X-ray diffraction data, the maximum amount of silver incorporated in the LiCu2O2 structure is about 4 at % relative to the copper content. It was established that silver atoms occupy statistically crystallographic positions of lithium atoms. The incorporation of silver atoms is accompanied by a noticeable increase in parameter с of the LiCu2O2 rhombic unit cell, a slight increase in parameter а, and a slight decrease in parameter b.

  13. Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

    PubMed

    Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

    2015-02-01

    Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. PMID:25393218

  14. Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

    PubMed

    Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

    2015-02-01

    Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed.

  15. Orthotropic Piezoelectricity in 2D Nanocellulose

    NASA Astrophysics Data System (ADS)

    García, Y.; Ruiz-Blanco, Yasser B.; Marrero-Ponce, Yovani; Sotomayor-Torres, C. M.

    2016-10-01

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V‑1, ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies.

  16. Orthotropic Piezoelectricity in 2D Nanocellulose

    PubMed Central

    García, Y.; Ruiz-Blanco, Yasser B.; Marrero-Ponce, Yovani; Sotomayor-Torres, C. M.

    2016-01-01

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V−1, ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies. PMID:27708364

  17. 2D materials and van der Waals heterostructures.

    PubMed

    Novoselov, K S; Mishchenko, A; Carvalho, A; Castro Neto, A H

    2016-07-29

    The physics of two-dimensional (2D) materials and heterostructures based on such crystals has been developing extremely fast. With these new materials, truly 2D physics has begun to appear (for instance, the absence of long-range order, 2D excitons, commensurate-incommensurate transition, etc.). Novel heterostructure devices--such as tunneling transistors, resonant tunneling diodes, and light-emitting diodes--are also starting to emerge. Composed from individual 2D crystals, such devices use the properties of those materials to create functionalities that are not accessible in other heterostructures. Here we review the properties of novel 2D crystals and examine how their properties are used in new heterostructure devices.

  18. Crystal structure, atomic net charges and electric moments in pyroelectric LiNaSO4 at 296 K.

    PubMed

    Karppinen, Markku

    2015-06-01

    The crystal structure and electric charge distribution in LiNaSO4 have been studied at 296 K by X-ray diffraction using a spherical crystal. LiNaSO4 is pyroelectric, nonferroelectric and an optically uniaxial insulator which crystallizes in the space group P31c. Least-squares refinement (MOLLY) was based on 13,026 reflections. The asymmetric unit contains Li(+), Na(+) and three SO4(2-) ions, where one O and S lie on a threefold axis about which three O atoms are related with a threefold symmetry in each sulfate ion. Two of the O-S-O groups suffer from disorder. The net charges of the atoms in three independent sulfate ions were determined under ionic charge constraints. The S atoms have positive net electric charges and O atoms are negative. The components of the significant electric multipole moments in the principal axis directions are determined from the distribution of net atomic charges in each sulfate ion. Electric moments in the unit cell generate macroscopic electric moments in the crystal which interact with light. This interaction results in two axial vectors of second rank associated with an optical indicatrix. The ratio of the calculated axial vector components in the principal axis directions originating from the asymmetric unit is 1.0061 (1), which compares well with the ratio of 1.006 for the corresponding optical refractive indices of LiNaSO4 for λ(Na) = 589.29 nm.

  19. Ultrathin silica films: the atomic structure of two-dimensional crystals and glasses.

    PubMed

    Büchner, Christin; Lichtenstein, Leonid; Yu, Xin; Boscoboinik, J Anibal; Yang, Bing; Kaden, William E; Heyde, Markus; Shaikhutdinov, Shamil K; Włodarczyk, Radosław; Sierka, Marek; Sauer, Joachim; Freund, Hans-Joachim

    2014-07-21

    For the last 15 years, we have been studying the preparation and characterization of ordered silica films on metal supports. We review the efforts so far, and then discuss the specific case of a silica bilayer, which exists in a crystalline and a vitreous variety, and puts us into a position to investigate, for the first time, the real space structure (AFM/STM) of a two-dimensional glass and its properties. We show that pair correlation functions determined from the images of this two-dimensional glass are similar to those determined by X-ray and neutron scattering from three-dimensional glasses, if the appropriate sensitivity factors are taken into account. We are in a position, to verify, for the first time, a model of the vitreous silica structure proposed by William Zachariasen in 1932. Beyond this, the possibility to prepare the crystalline and the glassy structure on the same support allows us to study the crystal-glass phase transition in real space. We, finally, discuss possibilities to use silica films to start investigating related systems such as zeolites and clay films. We also mention hydroxylation of the silica films in order to adsorb metal atoms modeling heterogenized homogeneous catalysts. PMID:24990633

  20. Progress in hollow core photonic crystal fiber for atomic vapour based coherent optics

    NASA Astrophysics Data System (ADS)

    Bradley, T. D.; Wang, Y. Y.; Alharbi, M.; Fourcade Dutin, C.; Mangan, B. J.; Wheeler, N. V.; Benabid, F.

    2012-03-01

    We report on progress in different hollow core photonic crystal fiber (HC-PCF) design and fabrication for atomic vapor based applications. We have fabricated a Photonic bandgap (PBG) guiding HC-PCF with a record loss of 107dB/km at 785nm in this class of fiber. A double photonic bandgap (DPBG) guiding HC-PCF with guidance bands centred at 780nm and 1064nm is reported. A 7-cell 3-ring Kagome HC-PCF with hypocycloid core is reported, the optical loss at 780nm has been reduced to 70dB/km which to the best of our knowledge is the lowest optical loss reported at this wavelength using HC-PCF. Details on experimental loading of alkali metal vapours using a far off red detuned laser are reported. This optical loading has been shown to decrease the necessary loading time for Rb into the hollow core of a fiber. The quantity of Rb within the fiber core has been enhanced by a maximum of 14% through this loading procedure.

  1. Addendum to ‘Existence of Dirac cones in the Brillouin zone of diperiodic atomic crystals according to group theory’

    NASA Astrophysics Data System (ADS)

    Damljanović, V.; Gajić, R.

    2016-11-01

    In our paper (Damljanović and Gajić 2016 J. Phys.: Condens. Matter 28 085502) we have analyzed sufficient conditions for the existence of Dirac cones in the Brillouin zone of non-magnetic, two-dimensional atomic crystals with weak spin-orbit coupling. We have provided a list of diperiodic groups hosting Dirac-like dispersion in the vicinity of Brillouin zone corners (K-points), where the orbital degeneracy at the vertex of the cones is caused by the crystal symmetry. In this addendum, we add to our list three more hexagonal diperiodic groups, in which the mentioned double degeneracy is caused by the time reversal symmetry.

  2. 2D materials: Graphene and others

    NASA Astrophysics Data System (ADS)

    Bansal, Suneev Anil; Singh, Amrinder Pal; Kumar, Suresh

    2016-05-01

    Present report reviews the recent advancements in new atomically thick 2D materials. Materials covered in this review are Graphene, Silicene, Germanene, Boron Nitride (BN) and Transition metal chalcogenides (TMC). These materials show extraordinary mechanical, electronic and optical properties which make them suitable candidates for future applications. Apart from unique properties, tune-ability of highly desirable properties of these materials is also an important area to be emphasized on.

  3. X-ray crystal structure analyses and atomic charges of color former and developer. I. Color developers

    NASA Astrophysics Data System (ADS)

    Okada, Kenji

    1996-07-01

    The crystal and molecular structures of 2,2-bis(4-hydroxyphenyl)propane (Bisphenol A, BPA) ( 1), benzyl 4-hydroxybenzoate ( 2), 1,7-bis(4-hydroxyphenylthio)-3,5-dioxaheptane ( 3) and 4-hydroxyphenyl 4-isopropoxyphenyl sulfone ( 4) have been determined by X-ray crystal structure analysis. Theoretical calculations of the steric hindrance and semiempirical quantum chemical calculations to determine the color characteristics have been carried out. It is clear that the energy barriers for the variation of the orientation of phenol group in 1 to 4 are due to steric hindrance caused by the other moiety and the peak profiles are due to repulsive interactions of the other moiety. Net atomic charges on the hydrogen of the OH group are larger than those on the other atoms in the molecules. This high electron charge of the para orientation will cause the different thermosensitivity and stabilization.

  4. ATOMIC AND MOLECULAR PHYSICS: High-Temperature Raman Investigation on Phase Transition of LBO Crystal

    NASA Astrophysics Data System (ADS)

    Zhang, Xia; Wan, Song-Ming; Yin, Shao-Tang; You, Jing-Lin

    2009-11-01

    The high-temperature Raman spectroscopy technique is applied to investigate the phase transition of LiB3O5 crystal. The result shows that the crystal is stable in the range of 293-893 K. When the temperature increases up to above 1107K, the phase transition occurs. In the liquid phase, Li2B4O7 crystal precipitates out. Up to 1173K, the Li2B4O7 crystal disappears in the melt.

  5. Effect of elastic fields of dislocations on the equilibrium configurations of self-interstitial atoms in cubic crystals. Part II. FCC copper crystal

    SciTech Connect

    Ivanov, V.V.; Chernov, V.M.

    1987-06-01

    The aim of this study is to obtain the energy parameters of the interaction of dislocations of various types with different self-interstitial atom (SIA) configurations in an elastically anisotropic fcc copper crystal. The data from calculations of such interaction make it possible to identify the types of equilibrium SIA configurations that exist in the neighborhood of dislocations and to compare the results with the previously studied case of a bcc iron crystal. The calculations were carried out on the basis of available data on SIA characteristics, obtained with the aid of computer calculations of the parameters of point defects in a fcc copper crystal. The interaction of dislocations with an SIA results in the stabilization of the SIA configurations that are metastable in the absence of elastic fields. The size of the region of stabilization of the <110> dumbbell configuration depends weakly on the type of dislocation and is determined by the distance r = 3b. The distinctive features of the interaction of an SIA with a 60/sup 0/ dislocation enable us to speak of the high mobility of the interstitial atom along the dislocation line. An edge dislocation, interacting with an SIA, causes the SIA to hover as a <110> dumbbell configuration at a distance r = 3b from the line of the dislocation.

  6. Electron Scattering and Doping Mechanisms in Solid-Phase-Crystallized In2O3:H Prepared by Atomic Layer Deposition.

    PubMed

    Macco, Bart; Knoops, Harm C M; Kessels, Wilhelmus M M

    2015-08-01

    Hydrogen-doped indium oxide (In2O3:H) has recently emerged as an enabling transparent conductive oxide for solar cells, in particular for silicon heterojunction solar cells because its high electron mobility (>100 cm(2)/(V s)) allows for a simultaneously high electrical conductivity and optical transparency. Here, we report on high-quality In2O3:H prepared by a low-temperature atomic layer deposition (ALD) process and present insights into the doping mechanism and the electron scattering processes that limit the carrier mobility in such films. The process consists of ALD of amorphous In2O3:H at 100 °C and subsequent solid-phase crystallization at 150-200 °C to obtain large-grained polycrystalline In2O3:H films. The changes in optoelectronic properties upon crystallization have been monitored both electrically by Hall measurements and optically by analysis of the Drude response. After crystallization, an excellent carrier mobility of 128 ± 4 cm(2)/(V s) can be obtained at a carrier density of 1.8 × 10(20) cm(-3), irrespective of the annealing temperature. Temperature-dependent Hall measurements have revealed that electron scattering is dominated by unavoidable phonon and ionized impurity scattering from singly charged H-donors. Extrinsic defect scattering related to material quality such as grain boundary and neutral impurity scattering was found to be negligible in crystallized films indicating that the carrier mobility is maximized. Furthermore, by comparison of the absolute H-concentration and the carrier density in crystallized films, it is deduced that <4% of the incorporated H is an active dopant in crystallized films. Therefore, it can be concluded that inactive H atoms do not (significantly) contribute to defect scattering, which potentially explains why In2O3:H films are capable of achieving a much higher carrier mobility than conventional In2O3:Sn (ITO).

  7. Thermodynamics and kinetic behaviors of thickness-dependent crystallization in high-k thin films deposited by atomic layer deposition

    SciTech Connect

    Nie, Xianglong; Ma, Fei; Ma, Dayan; Xu, Kewei

    2015-01-15

    Atomic layer deposition is adopted to prepare HfO{sub 2} and Al{sub 2}O{sub 3} high-k thin films. The HfO{sub 2} thin films are amorphous at the initial growth stage, but become crystallized when the film thickness (h) exceeds a critical value (h{sub critical}{sup *}). This phase transition from amorphous to crystalline is enhanced at higher temperatures and is discussed, taking into account the effect of kinetic energy. At lower temperatures, the amorphous state can be maintained even when h>h{sub critical}{sup *} owing to the small number of activated atoms. However, the number of activated atoms increases with the temperature, allowing crystallization to occur even in films with smaller thickness. The Al{sub 2}O{sub 3} thin films, on the other hand, maintain their amorphous state independent of the film thickness and temperature owing to the limited number of activated atoms. A thermodynamic model is proposed to describe the thickness-dependent phase transition.

  8. Neutron diffraction determination of hydrogen atom locations in the α(TiCrSiO) 1/1 crystal approximant

    NASA Astrophysics Data System (ADS)

    Kim, J. Y.; Kim, W. J.; Gibbons, P. C.; Kelton, K. F.; Yelon, W. B.

    1999-08-01

    Titanium/zirconium-based quasicrystals and their related crystal approximants have been identified as potential new materials for hydrogen storage applications. To better understand the local chemistry and atomic ordering in these phases, preferential interstitial sites for hydrogen/deuterium were determined for α(TiCrSiO). This is a bcc 1/1 crystal approximant to the icosahedral quasicrystal phase that contains a two-shell, Mackay-icosahedral cluster of atoms at each bcc site. It absorbs hydrogen or deuterium, without formation of other hydride phases, to a maximum hydrogen to metal atom ratio (H/M) of 0.26. For fully deuterated samples, both tetrahedral and octahedral interstitial sites are occupied with fractions of 0.14 and 0.12, respectively. Here, the hydrogen/deuterium sites are determined from a Rietveld analysis of x-ray and neutron powder diffraction data taken from samples of α(TiCrSiO) loaded with deuterium. Only the octahedral sites are occupied in the partially deuterated samples (D/M=0.11). A decrease in the oxygen concentration below the stoichiometric value for α(TiCrSiO) leads to an increase in the total amount of hydrogen that can be absorbed, suggesting that these interstitial atoms are competing for the same octahedral interstitial sites.

  9. Charge transfer on the metallic atom-pair bond, and the crystal structures adopted by intermetallic compounds.

    PubMed

    Rajasekharan, T; Seshubai, V

    2012-01-01

    It has been argued in our recent papers that the heat of formation of intermetallic compounds is mostly concentrated in the nearest neighbor unlike atom-pair bonds, and that the positive term in Miedema's equation is associated with charge transfer on the bond to maintain electroneutrality. In this paper, taking examples of some well populated crystal-structure types such as MgCu(2), AsNa(3), AuCu(3), MoSi(2) and SiCr(3) types, the effect of such charge transfer on the crystal structures adopted by intermetallic compounds is examined. It is shown that the correlation between the observed size changes of atoms on alloying and their electronegativity differences is supportive of the idea of charge transfer between atoms. It is argued that the electronegativity and valence differences need to be of the required magnitude and direction to alter, through charge transfer, the elemental radius ratios R(A)/R(B) to the internal radius ratios r(A)/r(B) allowed by the structure types. Since the size change of atoms on alloying is highly correlated to how different R(A)/R(B) is from the ideal radius ratio for a structure type, the lattice parameters of intermetallic compounds can be predicted with excellent accuracy knowing R(A)/R(B). A practical application of the approach developed in our recent papers to superalloy design is presented. PMID:22186292

  10. High divergent 2D grating

    NASA Astrophysics Data System (ADS)

    Wang, Jin; Ma, Jianyong; Zhou, Changhe

    2014-11-01

    A 3×3 high divergent 2D-grating with period of 3.842μm at wavelength of 850nm under normal incidence is designed and fabricated in this paper. This high divergent 2D-grating is designed by the vector theory. The Rigorous Coupled Wave Analysis (RCWA) in association with the simulated annealing (SA) is adopted to calculate and optimize this 2D-grating.The properties of this grating are also investigated by the RCWA. The diffraction angles are more than 10 degrees in the whole wavelength band, which are bigger than the traditional 2D-grating. In addition, the small period of grating increases the difficulties of fabrication. So we fabricate the 2D-gratings by direct laser writing (DLW) instead of traditional manufacturing method. Then the method of ICP etching is used to obtain the high divergent 2D-grating.

  11. Coke Formation in a Zeolite Crystal During the Methanol-to-Hydrocarbons Reaction as Studied with Atom Probe Tomography.

    PubMed

    Schmidt, Joel E; Poplawsky, Jonathan D; Mazumder, Baishakhi; Attila, Özgün; Fu, Donglong; de Winter, D A Matthijs; Meirer, Florian; Bare, Simon R; Weckhuysen, Bert M

    2016-09-01

    Understanding the formation of carbon deposits in zeolites is vital to developing new, superior materials for various applications, including oil and gas conversion processes. Herein, atom probe tomography (APT) has been used to spatially resolve the 3D compositional changes at the sub-nm length scale in a single zeolite ZSM-5 crystal, which has been partially deactivated by the methanol-to-hydrocarbons reaction using (13) C-labeled methanol. The results reveal the formation of coke in agglomerates that span length scales from tens of nanometers to atomic clusters with a median size of 30-60 (13) C atoms. These clusters correlate with local increases in Brønsted acid site density, demonstrating that the formation of the first deactivating coke precursor molecules occurs in nanoscopic regions enriched in aluminum. This nanoscale correlation underscores the importance of carefully engineering materials to suppress detrimental coke formation.

  12. Coke formation in a zeolite crystal during the methanol-to-hydrocarbons reaction as studied with atom probe tomography

    DOE PAGES

    Schmidt, Joel E.; Poplawsky, Jonathan D.; Mazumder, Baishakhi; Attila, Özgün; Fu, Donglong; de Winter, D. A. Matthijs; Meirer, Florian; Bare, Simon R.; Weckhuysen, Bert M.

    2016-08-03

    Understanding the formation of carbon deposits in zeolites is vital to developing new, superior materials for various applications, including oil and gas conversion processes. Herein, atom probe tomography (APT) has been used to spatially resolve the 3D compositional changes at the sub-nm length scale in a single zeolite ZSM-5 crystal, which has been partially deactivated by the methanol-to-hydrocarbons reaction using 13C-labeled methanol. The results reveal the formation of coke in agglomerates that span length scales from tens of nanometers to atomic clusters with a median size of 30–60 13C atoms. These clusters correlate with local increases in Brønsted acid sitemore » density, demonstrating that the formation of the first deactivating coke precursor molecules occurs in nanoscopic regions enriched in aluminum. Here, this nanoscale correlation underscores the importance of carefully engineering materials to suppress detrimental coke formation.« less

  13. Coke Formation in a Zeolite Crystal During the Methanol-to-Hydrocarbons Reaction as Studied with Atom Probe Tomography.

    PubMed

    Schmidt, Joel E; Poplawsky, Jonathan D; Mazumder, Baishakhi; Attila, Özgün; Fu, Donglong; de Winter, D A Matthijs; Meirer, Florian; Bare, Simon R; Weckhuysen, Bert M

    2016-09-01

    Understanding the formation of carbon deposits in zeolites is vital to developing new, superior materials for various applications, including oil and gas conversion processes. Herein, atom probe tomography (APT) has been used to spatially resolve the 3D compositional changes at the sub-nm length scale in a single zeolite ZSM-5 crystal, which has been partially deactivated by the methanol-to-hydrocarbons reaction using (13) C-labeled methanol. The results reveal the formation of coke in agglomerates that span length scales from tens of nanometers to atomic clusters with a median size of 30-60 (13) C atoms. These clusters correlate with local increases in Brønsted acid site density, demonstrating that the formation of the first deactivating coke precursor molecules occurs in nanoscopic regions enriched in aluminum. This nanoscale correlation underscores the importance of carefully engineering materials to suppress detrimental coke formation. PMID:27485276

  14. Synthesis and structure of a 2D → 3D framework with coexistence of hydrogen bonds and polythreading character

    SciTech Connect

    Zhang, Ming-Dao Zhuang, Qi-Fan; Xu, Jing; Cao, Hui

    2015-12-15

    The title complex, ([Co(BPPA)(5-OH-bdc)] · (H{sub 2}O)){sub n} was prepared under hydrothermal conditions based on two ligands, namely, bis(4-(pyridin-4-yl)phenyl)amine (BPPA) and 5-hydroxyisophthalic acid (5-OH-H{sub 2}bdc). 5-OH-bdc{sup 2–} anions coordinated to Co atoms to give layers in crystal. BPPA ligands coordinate to Co atoms and thread into the adjacent layers. There are hydrogen bonds between adjacent layers, giving rise to a 2D → 3D framework.

  15. Two-dimensional crystals: managing light for optoelectronics.

    PubMed

    Eda, Goki; Maier, Stefan A

    2013-07-23

    Semiconducting two-dimensional (2D) crystals such as MoS2 and WSe2 exhibit unusual optical properties that can be exploited for novel optoelectronics ranging from flexible photovoltaic cells to harmonic generation and electro-optical modulation devices. Rapid progress of the field, particularly in the growth area, is beginning to enable ways to implement 2D crystals into devices with tailored functionalities. For practical device performance, a key challenge is to maximize light-matter interactions in the material, which is inherently weak due to its atomically thin nature. Light management around the 2D layers with the use of plasmonic nanostructures can provide a compelling solution.

  16. On the solid phase crystallization of In2O3:H transparent conductive oxide films prepared by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Macco, Bart; Verheijen, Marcel A.; Black, Lachlan E.; Barcones, Beatriz; Melskens, J.; Kessels, Wilhelmus M. M.

    2016-08-01

    Hydrogen-doped indium oxide (In2O3:H) has emerged as a highly transparent and conductive oxide, finding its application in a multitude of optoelectronic devices. Recently, we have reported on an atomic layer deposition (ALD) process to prepare high quality In2O3:H. This process consists of ALD of In2O3:H films at 100 °C, followed by a solid phase crystallization step at 150-200 °C. In this work, we report on a detailed electron microscopy study of this crystallization process which reveals new insights into the crucial aspects for achieving the large grain size and associated excellent properties of the material. The key finding is that the best optoelectronic properties are obtained by preparing the films at the lowest possible temperature prior to post-deposition annealing. Electron microscopy imaging shows that such films are mostly amorphous, but feature a very low density of embedded crystallites. Upon post-deposition annealing, crystallization proceeds merely from isotropic crystal grain growth of these embedded crystallites rather than by the formation of additional crystallites. The relatively high hydrogen content of 4.2 at. % in these films is thought to cause the absence of additional nucleation, thereby rendering the final grain size and optoelectronic properties solely dependent on the density of embedded crystallites. The temperature-dependent grain growth rate has been determined, from which an activation energy of (1.39 ± 0.04) eV has been extracted. Finally, on the basis of the observed crystallization mechanism, a simple model to fully describe the crystallization process has been developed. This model has been validated with a numerical implementation thereof, which accurately predicts the observed temperature-dependent crystallization behaviour.

  17. Synthesis of Sm{sup 3+}-doped strontium barium niobate crystals in glass by samarium atom heat processing

    SciTech Connect

    Chayapiwut, Nakorn; Honma, Tsuyoshi; Benino, Yasuhiko; Fujiwara, Takumi; Komatsu, Takayuki . E-mail: komatsu@chem.nagaokaut.ac.jp

    2005-11-15

    New glasses giving the crystallization of Sm{sup 3+}-doped Sr {sub x} Ba{sub 1-} {sub x} Nb{sub 2}O{sub 6} (SBN) ferroelectrics have been developed in the Sm{sub 2}O{sub 3}-SrO-BaO-Nb{sub 2}O{sub 5}-B{sub 2}O{sub 3} system, and the formation of SBN crystal dots and lines by continuous wave Nd:YAG laser (wavelength:1064 nm, power: 1 W) irradiations, i.e., samarium atom heat processing, has been examined. The formation of Sm{sup 3+}-doped SBN non-linear optical crystals is confirmed from X-ray diffraction analyses, micro-Raman scattering spectra, second harmonic generations, and photoluminescence spectra. Sm{sup 3+}-doped SBN crystal dots with the diameters of 20-70 {mu}m and lines with the widths of 20-40 {mu}m are written at the surface of some glasses such as 10Sm{sub 2}O{sub 3}.10SrO.10BaO.20Nb{sub 2}O{sub 5}.50B{sub 2}O{sub 3} (mol%) by Nd:YAG laser irradiations with the irradiation times of 20-70 s for the dots and with the scanning speeds of 1-5 {mu}m/s for the lines. The present study suggests that the samarium atom heat processing has a potential for the patterning of optical waveguides consisting of ferroelectric SBN crystals in glass substrates.

  18. Van der Waals stacked 2D layered materials for optoelectronics

    NASA Astrophysics Data System (ADS)

    Zhang, Wenjing; Wang, Qixing; Chen, Yu; Wang, Zhuo; Wee, Andrew T. S.

    2016-06-01

    The band gaps of many atomically thin 2D layered materials such as graphene, black phosphorus, monolayer semiconducting transition metal dichalcogenides and hBN range from 0 to 6 eV. These isolated atomic planes can be reassembled into hybrid heterostructures made layer by layer in a precisely chosen sequence. Thus, the electronic properties of 2D materials can be engineered by van der Waals stacking, and the interlayer coupling can be tuned, which opens up avenues for creating new material systems with rich functionalities and novel physical properties. Early studies suggest that van der Waals stacked 2D materials work exceptionally well, dramatically enriching the optoelectronics applications of 2D materials. Here we review recent progress in van der Waals stacked 2D materials, and discuss their potential applications in optoelectronics.

  19. Crystal structure of post-perovskite-type CaIrO3 reinvestigated: new insights into atomic thermal vibration behaviors

    PubMed Central

    Nakatsuka, Akihiko; Sugiyama, Kazumasa; Yoneda, Akira; Fujiwara, Keiko; Yoshiasa, Akira

    2015-01-01

    Single crystals of the title compound, the post-perovskite-type CaIrO3 [calcium iridium(IV) trioxide], have been grown from a CaCl2 flux at atmospheric pressure. The crystal structure consists of an alternate stacking of IrO6 octa­hedral layers and CaO8 hendeca­hedral layers along [010]. Chains formed by edge-sharing of IrO6 octa­hedra (point-group symmetry 2/m..) run along [100] and are inter­connected along [001] by sharing apical O atoms to build up the IrO6 octa­hedral layers. Chains formed by face-sharing of CaO8 hendeca­hedra (point-group symmetry m2m) run along [100] and are inter­connected along [001] by edge-sharing to build up the CaO8 hendeca­hedral layers. The IrO6 octa­hedral layers and CaO8 hendeca­hedral layers are inter­connected by sharing edges. The present structure refinement using a high-power X-ray source confirms the atomic positions determined by Hirai et al. (2009 ▸) [Z. Kristallogr. 224, 345–350], who had revised our previous report [Sugahara et al. (2008 ▸). Am. Mineral. 93, 1148–1152]. However, the displacement ellipsoids of the Ir and Ca atoms based on the present refinement can be approximated as uniaxial ellipsoids elongating along [100], unlike those reported by Hirai et al. (2009 ▸). This suggests that the thermal vibrations of the Ir and Ca atoms are mutually suppressed towards the Ir⋯Ca direction across the shared edge because of the dominant repulsion between the two atoms. PMID:26396860

  20. Crystal structure of post-perovskite-type CaIrO3 reinvestigated: new insights into atomic thermal vibration behaviors.

    PubMed

    Nakatsuka, Akihiko; Sugiyama, Kazumasa; Yoneda, Akira; Fujiwara, Keiko; Yoshiasa, Akira

    2015-09-01

    Single crystals of the title compound, the post-perovskite-type CaIrO3 [calcium iridium(IV) trioxide], have been grown from a CaCl2 flux at atmospheric pressure. The crystal structure consists of an alternate stacking of IrO6 octa-hedral layers and CaO8 hendeca-hedral layers along [010]. Chains formed by edge-sharing of IrO6 octa-hedra (point-group symmetry 2/m..) run along [100] and are inter-connected along [001] by sharing apical O atoms to build up the IrO6 octa-hedral layers. Chains formed by face-sharing of CaO8 hendeca-hedra (point-group symmetry m2m) run along [100] and are inter-connected along [001] by edge-sharing to build up the CaO8 hendeca-hedral layers. The IrO6 octa-hedral layers and CaO8 hendeca-hedral layers are inter-connected by sharing edges. The present structure refinement using a high-power X-ray source confirms the atomic positions determined by Hirai et al. (2009 ▸) [Z. Kristallogr. 224, 345-350], who had revised our previous report [Sugahara et al. (2008 ▸). Am. Mineral. 93, 1148-1152]. However, the displacement ellipsoids of the Ir and Ca atoms based on the present refinement can be approximated as uniaxial ellipsoids elongating along [100], unlike those reported by Hirai et al. (2009 ▸). This suggests that the thermal vibrations of the Ir and Ca atoms are mutually suppressed towards the Ir⋯Ca direction across the shared edge because of the dominant repulsion between the two atoms.

  1. Opto-structural studies of well-dispersed silicon nano-crystals grown by atom beam sputtering

    PubMed Central

    2012-01-01

    Synthesis and characterization of nano-crystalline silicon grown by atom beam sputtering technique are reported. Rapid thermal annealing of the deposited films is carried out in Ar + 5% H2 atmosphere for 5 min at different temperatures for precipitation of silicon nano-crystals. The samples are characterized for their optical and structural properties using various techniques. Structural studies are carried out by micro-Raman spectroscopy, Fourier transform infrared spectroscopy, transmission electron microscopy (TEM), high resolution transmission electron microscopy, and selected area electron diffraction. The optical properties are studied by photoluminescence and UV-vis absorption spectroscopy, and bandgaps are evaluated. The bandgaps are found to decrease after rapid thermal treatment. The micro-Raman studies show the formation of nano-crystalline silicon in as-deposited as well as annealed films. The shifting and broadening in Raman peak suggest formation of nano-phase in the samples. Results of micro-Raman, photoluminescence, and TEM studies suggest the presence of a bimodal crystallite size distribution for the films annealed at higher temperatures. The results show that atom beam sputtering is a suitable technique to synthesize nearly mono-dispersed silicon nano-crystals. The size of the nano-crystals may be controlled by varying annealing parameters. PMID:23031449

  2. Opto-structural studies of well-dispersed silicon nano-crystals grown by atom beam sputtering.

    PubMed

    Saxena, Nupur; Kumar, Pragati; Kabiraj, Debulal; Kanjilal, Dinakar

    2012-10-03

    Synthesis and characterization of nano-crystalline silicon grown by atom beam sputtering technique are reported. Rapid thermal annealing of the deposited films is carried out in Ar + 5% H2 atmosphere for 5 min at different temperatures for precipitation of silicon nano-crystals. The samples are characterized for their optical and structural properties using various techniques. Structural studies are carried out by micro-Raman spectroscopy, Fourier transform infrared spectroscopy, transmission electron microscopy (TEM), high resolution transmission electron microscopy, and selected area electron diffraction. The optical properties are studied by photoluminescence and UV-vis absorption spectroscopy, and bandgaps are evaluated. The bandgaps are found to decrease after rapid thermal treatment. The micro-Raman studies show the formation of nano-crystalline silicon in as-deposited as well as annealed films. The shifting and broadening in Raman peak suggest formation of nano-phase in the samples. Results of micro-Raman, photoluminescence, and TEM studies suggest the presence of a bimodal crystallite size distribution for the films annealed at higher temperatures. The results show that atom beam sputtering is a suitable technique to synthesize nearly mono-dispersed silicon nano-crystals. The size of the nano-crystals may be controlled by varying annealing parameters.

  3. Observation of Metastable Structural Excitations and Concerted Atomic Motions on a Crystal Surface

    NASA Astrophysics Data System (ADS)

    Hwang, Ing-Shouh; Golovchenko, Jene

    1992-11-01

    The addition of a small number of lead atoms to a germanium(111) surface reduces the energy barrier for activated processes, and with a tunneling microscope it is possible to observe concerted atomic motions and metastable structures on this surface near room temperature. The formation and annihilation of these metastable structural surface excitations is associated with the shift in position of large numbers of germanium surface atoms along a specific row direction like beads on an abacus. The effect provides a mechanism for understanding the transport of atoms on a semiconductor surface.

  4. Reconfigurable site-selective manipulation of atomic quantum systems in two-dimensional arrays of dipole traps

    SciTech Connect

    Kruse, J.; Gierl, C.; Schlosser, M.; Birkl, G.

    2010-06-15

    We trap atoms in versatile two-dimensional (2D) arrays of optical potentials, prepare flexible 2D spin configurations, perform site-selective coherent manipulation, and demonstrate the implementation of simultaneous measurements of different system properties, such as dephasing and decoherence. This approach for the flexible manipulation of atomic quantum systems is based on the combination of 2D arrays of microlenses and 2D arrays of liquid crystal light modulators. This offers extended types of control for the investigation of quantum degenerate gases, quantum information processing, and quantum simulations.

  5. Three-dimensional evaluation of gettering ability for oxygen atoms at small-angle tilt boundaries in Czochralski-grown silicon crystals

    SciTech Connect

    Ohno, Yutaka Inoue, Kaihei; Fujiwara, Kozo; Deura, Momoko; Kutsukake, Kentaro; Yonenaga, Ichiro; Shimizu, Yasuo; Inoue, Koji; Ebisawa, Naoki; Nagai, Yasuyoshi

    2015-06-22

    Three-dimensional distribution of oxygen atoms at small-angle tilt boundaries (SATBs) in Czochralski-grown p-type silicon ingots was investigated by atom probe tomography combined with transmission electron microscopy. Oxygen gettering along edge dislocations composing SATBs, post crystal growth, was observed. The gettering ability of SATBs would depend both on the dislocation strain and on the dislocation density. Oxygen atoms would agglomerate in the atomic sites under the tensile hydrostatic stress larger than about 2.0 GPa induced by the dislocations. It was suggested that the density of the atomic sites, depending on the tilt angle of SATBs, determined the gettering ability of SATBs.

  6. Controlled vapor phase growth of single crystalline, two-dimensional GaSe crystals with high photoresponse.

    PubMed

    Li, Xufan; Lin, Ming-Wei; Puretzky, Alexander A; Idrobo, Juan C; Ma, Cheng; Chi, Miaofang; Yoon, Mina; Rouleau, Christopher M; Kravchenko, Ivan I; Geohegan, David B; Xiao, Kai

    2014-06-30

    Compared with their bulk counterparts, atomically thin two-dimensional (2D) crystals exhibit new physical properties, and have the potential to enable next-generation electronic and optoelectronic devices. However, controlled synthesis of large uniform monolayer and multi-layer 2D crystals is still challenging. Here, we report the controlled synthesis of 2D GaSe crystals on SiO2/Si substrates using a vapor phase deposition method. For the first time, uniform, large (up to ~60 μm in lateral size), single-crystalline, triangular monolayer GaSe crystals were obtained and their structure and orientation were characterized from atomic scale to micrometer scale. The size, density, shape, thickness, and uniformity of the 2D GaSe crystals were shown to be controllable by growth duration, growth region, growth temperature, and argon carrier gas flow rate. The theoretical modeling of the electronic structure and Raman spectroscopy demonstrate a direct-to-indirect bandgap transition and progressive confinement-induced bandgap shifts for 2D GaSe crystals. The 2D GaSe crystals show p-type semiconductor characteristics and high photoresponsivity (~1.7 A/W under white light illumination) comparable to exfoliated GaSe nanosheets. These 2D GaSe crystals are potentially useful for next-generation electronic and optoelectronic devices such as photodetectors and field-effect transistors.

  7. Controlled Vapor Phase Growth of Single Crystalline, Two-Dimensional GaSe Crystals with High Photoresponse

    SciTech Connect

    Li, Xufan; Lin, Ming-Wei; Zhang, Huidong; Puretzky, Alexander A; Idrobo Tapia, Juan C; Ma, Cheng; Chi, Miaofang; Yoon, Mina; Rouleau, Christopher M; Kravchenko, Ivan I; Geohegan, David B; Xiao, Kai

    2014-01-01

    Abstract Compared with their bulk counterparts, atomically thin two-dimensional (2D) crystals exhibit new physical properties, and have the potential to enable next-generation electronic and optoelectronic devices. However, controlled synthesis of large uniform monolayer and multi-layer 2D crystals is still challenging. Here, we report the controlled synthesis of 2D GaSe crystals on SiO2/Si substrates using a vapor phase deposition method. For the first time, uniform, large (up to ~60 m in lateral size), single-crystalline, triangular monolayer GaSe crystals were obtained and their atomic resolution structure were characterized. The size, density, shape, thickness, and uniformity of the 2D GaSe crystals were shown to be controllable by growth duration, growth region, growth temperature, and argon carrier gas flow rate. The theoretical modeling of the electronic structure and Raman spectroscopy demonstrate a direct-to-indirect bandgap transition and progressive confinement-induced bandgap shifts for 2D GaSe crystals. The 2D GaSe crystals show p-type semiconductor characteristics and high photoresponsivity (~1.7 A/W under white light illumination) comparable to exfoliated GaSe nanosheets. These 2D GaSe crystals are potentially useful for next-generation electronic and optoelectronic devices such as photodetectors and field-effect transistors.

  8. Ultrafast 2D IR microscopy

    PubMed Central

    Baiz, Carlos R.; Schach, Denise; Tokmakoff, Andrei

    2014-01-01

    We describe a microscope for measuring two-dimensional infrared (2D IR) spectra of heterogeneous samples with μm-scale spatial resolution, sub-picosecond time resolution, and the molecular structure information of 2D IR, enabling the measurement of vibrational dynamics through correlations in frequency, time, and space. The setup is based on a fully collinear “one beam” geometry in which all pulses propagate along the same optics. Polarization, chopping, and phase cycling are used to isolate the 2D IR signals of interest. In addition, we demonstrate the use of vibrational lifetime as a contrast agent for imaging microscopic variations in molecular environments. PMID:25089490

  9. Ab initio studies on the structure of and atomic interactions in cellulose III(I) crystals.

    PubMed

    Ishikawa, Tetsuya; Hayakawa, Daichi; Miyamoto, Hitomi; Ozawa, Motoyasu; Ozawa, Tomonaga; Ueda, Kazuyoshi

    2015-11-19

    The crystal structure of cellulose III(I)was analyzed using first-principles density functional theory (DFT). The geometry was optimized using variable-cell relaxation, as implemented in Quantum ESPRESSO. The Perdew-Burke-Ernzerhof (PBE) functional with a correction term for long-range van der Waals interactions (PBE-D) reproduced the experimental structure well. By using the optimized crystal structure, the interactions existed among the cellulose chains in the crystal were precisely investigated using the NBO analysis. The results showed that the weak bonding nature of CH/O and the hydrogen bonding occur among glucose molecules in the optimized crystal structure. To investigate the strength of interaction, dimeric and trimeric glucose units were extracted from the crystal, and analyzed using MP2 ab initio counterpoise methods with BSSE correction. The results estimated the strength of the interactions. That is, the packed chains along with a-axis interacts with weak bonding nature of CH/O and dispersion interactions by -7.50 kcal/mol, and two hydrogen bonds of O2HO2…O6 and O6HO6…O2 connect the neighboring packed chains with -11.9 kcal/mol. Moreover, FMO4 calculation was also applied to the optimized crystal structure to estimate the strength of the interactions. These methods can well estimate the interactions existed in the crystal structure of cellulose III(I).

  10. The study on the nanomachining property and cutting model of single-crystal sapphire by atomic force microscopy.

    PubMed

    Huang, Jen-Ching; Weng, Yung-Jin

    2014-01-01

    This study focused on the nanomachining property and cutting model of single-crystal sapphire during nanomachining. The coated diamond probe is used to as a tool, and the atomic force microscopy (AFM) is as an experimental platform for nanomachining. To understand the effect of normal force on single-crystal sapphire machining, this study tested nano-line machining and nano-rectangular pattern machining at different normal force. In nano-line machining test, the experimental results showed that the normal force increased, the groove depth from nano-line machining also increased. And the trend is logarithmic type. In nano-rectangular pattern machining test, it is found when the normal force increases, the groove depth also increased, but rather the accumulation of small chips. This paper combined the blew by air blower, the cleaning by ultrasonic cleaning machine and using contact mode probe to scan the surface topology after nanomaching, and proposed the "criterion of nanomachining cutting model," in order to determine the cutting model of single-crystal sapphire in the nanomachining is ductile regime cutting model or brittle regime cutting model. After analysis, the single-crystal sapphire substrate is processed in small normal force during nano-linear machining; its cutting modes are ductile regime cutting model. In the nano-rectangular pattern machining, due to the impact of machined zones overlap, the cutting mode is converted into a brittle regime cutting model.

  11. Atomically resolved images of I(h) ice single crystals in the solid phase.

    PubMed

    Kobayashi, Keita; Koshino, Masanori; Suenaga, Kazu

    2011-05-20

    The morphology and crystal structure of nanoparticles of ice were examined by high-resolution transmission electron microscopy. Two different crystal structures were found and unambiguously assigned to hexagonal (I(h)) and cubic (I(c)) ice crystals. Direct observation of oxygen columns clearly revealed the hexagonal packing of water molecules. Electron energy-loss spectroscopy was used to monitor the electronic excitation in ice, suggesting possible dissociation of water molecules. Dynamic process of phase transition between I(h) and I(c) phases of individual ice nanoparticles under electron beam irradiation was also monitored by in situ transmission electron diffractometry.

  12. Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal

    PubMed Central

    Zhou, Y. T.; Xue, Y. B.; Chen, D.; Wang, Y. J.; Zhang, B.; Ma, X. L.

    2014-01-01

    Deformation twinning was thought as impossible in ionic compounds with rock-salt structure due to the charge effect on {111} planes. Here we report the presence and formation mechanism of deformation {111} twins in the rock-salt manganese sulphide (MnS) inclusions embedded in a hot-rolled stainless steel. Based on the atomic-scale mapping under aberration-corrected scanning transmission electron microscopy, a dislocation-based mechanism involved two synchronized shear on adjacent atomic layers is proposed to describe the dislocation glide and consequently twinning formation. First-principles calculations of the energy barriers for twinning formation in MnS and comparing with that of PbS and MgO indicate the distinct dislocation glide scheme and deformation behaviors for the rock-salt compounds with different ionicities. This study may improve our understanding of the deformation mechanisms of rock-salt crystals and other ionic compounds. PMID:24874022

  13. Cavity-assisted atomic frequency comb memory in an isotopically pure 143Nd3+ :YLiF4 crystal

    NASA Astrophysics Data System (ADS)

    Akhmedzhanov, R. A.; Gushchin, L. A.; Kalachev, A. A.; Nizov, N. A.; Nizov, V. A.; Sobgayda, D. A.; Zelensky, I. V.

    2016-11-01

    In this work we present an implementation of cavity-assisted atomic frequency comb (AFC) memory protocol in an isotopically pure 143Nd3+ :YLiF4 crystal. We use a tunable confocal Fabry–Perot cavity that is placed inside the cryostat. For a 1 mm thick sample with optical depth of 0.2 we obtain total storage efficiency of 3%, which is a 15-fold enhancement compared to the no cavity case. The memory bandwidth is limited by the inhomogeneous broadening of the optical transition and allows us to store short 30 ns pulses.

  14. Wafer-Size and Single-Crystal MoSe2 Atomically Thin Films Grown on GaN Substrate for Light Emission and Harvesting.

    PubMed

    Chen, Zuxin; Liu, Huiqiang; Chen, Xuechen; Chu, Guang; Chu, Sheng; Zhang, Hang

    2016-08-10

    Two-dimensional (2D) atomic-layered semiconductors are important for next-generation electronics and optoelectronics. Here, we designed the growth of an MoSe2 atomic layer on a lattice-matched GaN semiconductor substrate. The results demonstrated that the MoSe2 films were less than three atomic layers thick and were single crystalline of MoSe2 over the entire GaN substrate. The ultrathin MoSe2/GaN heterojunction diode demonstrated ∼850 nm light emission and could also be used in photovoltaic applications. PMID:27409977

  15. Wafer-Size and Single-Crystal MoSe2 Atomically Thin Films Grown on GaN Substrate for Light Emission and Harvesting.

    PubMed

    Chen, Zuxin; Liu, Huiqiang; Chen, Xuechen; Chu, Guang; Chu, Sheng; Zhang, Hang

    2016-08-10

    Two-dimensional (2D) atomic-layered semiconductors are important for next-generation electronics and optoelectronics. Here, we designed the growth of an MoSe2 atomic layer on a lattice-matched GaN semiconductor substrate. The results demonstrated that the MoSe2 films were less than three atomic layers thick and were single crystalline of MoSe2 over the entire GaN substrate. The ultrathin MoSe2/GaN heterojunction diode demonstrated ∼850 nm light emission and could also be used in photovoltaic applications.

  16. AnisWave 2D

    2004-08-01

    AnisWave2D is a 2D finite-difference code for a simulating seismic wave propagation in fully anisotropic materials. The code is implemented to run in parallel over multiple processors and is fully portable. A mesh refinement algorithm has been utilized to allow the grid-spacing to be tailored to the velocity model, avoiding the over-sampling of high-velocity materials that usually occurs in fixed-grid schemes.

  17. Crystals in which some metal atoms are more equal than others: inequalities from crystal packing and their spectroscopic/magnetic consequences.

    PubMed

    Nippe, Michael; Wang, Jingfang; Bill, Eckhard; Hope, Håkon; Dalal, Naresh S; Berry, John F

    2010-10-13

    Crystal structures of the heterometallic compounds CrCrFe(dpa)(4)Cl(2) (1), CrCrMn(dpa)(4)Cl(2) (2), and MoMoMn(dpa)(4)Cl(2) (3) (dpa = 2,2'-dipyridylamide) show disorder in the metal atom positions such that the linear M(A)[quadruple bond]M(A)···M(B) array for a given molecule in the crystal is oriented in one of two opposing directions. Despite the fact that the direct coordination sphere of the metals in the two crystallographically independent orientations is identical, subtle differences in some metal-ligand bond distances are observed in 1 and 3 due to differences in the orientation of a solvent molecule of crystallization. The Fe(II) and Mn(II) ions serve as sensitive local spectroscopic probes that have been interrogated by Mössbauer spectroscopy and high-field EPR spectroscopy, respectively. The subtle differences in the two independent Fe and Mn sites in 1 and 3 unexpectedly give rise to unusually large differences in the measured Fe quadrupole splitting (ΔE(Q)) in 1 and Mn zero-field splitting (D) in 3. Variable-temperature/single-crystal EPR spectroscopy has allowed us to determine that the temperature-dependent D tensors in 3 are oriented along the metal-metal axis and that they show significantly different dynamic behavior with temperature. The differences in ΔE(Q) and D are reproduced by density functional calculations on truncated models for 1 and 3 that lack the quadruply bonded M(A)[quadruple bond]M(A) groups, though the magnitude of the calculated effect is not as large as that observed experimentally. We suggest that the large observed differences in ΔE(Q) and D for the individual sites could be due to the influence of the strong diamagnetic anisotropy of the quadruply bonded M[quadruple bond]M unit.

  18. Structure of a heterogeneous, glycosylated, lipid-bound, in vivo-grown protein crystal at atomic resolution from the viviparous cockroach Diploptera punctata.

    PubMed

    Banerjee, Sanchari; Coussens, Nathan P; Gallat, François-Xavier; Sathyanarayanan, Nitish; Srikanth, Jandhyam; Yagi, Koichiro J; Gray, James S S; Tobe, Stephen S; Stay, Barbara; Chavas, Leonard M G; Ramaswamy, Subramanian

    2016-07-01

    Macromolecular crystals for X-ray diffraction studies are typically grown in vitro from pure and homogeneous samples; however, there are examples of protein crystals that have been identified in vivo. Recent developments in micro-crystallography techniques and the advent of X-ray free-electron lasers have allowed the determination of several protein structures from crystals grown in cellulo. Here, an atomic resolution (1.2 Å) crystal structure is reported of heterogeneous milk proteins grown inside a living organism in their functional niche. These in vivo-grown crystals were isolated from the midgut of an embryo within the only known viviparous cockroach, Diploptera punctata. The milk proteins crystallized in space group P1, and a structure was determined by anomalous dispersion from the native S atoms. The data revealed glycosylated proteins that adopt a lipocalin fold, bind lipids and organize to form a tightly packed crystalline lattice. A single crystal is estimated to contain more than three times the energy of an equivalent mass of dairy milk. This unique storage form of nourishment for developing embryos allows access to a constant supply of complete nutrients. Notably, the crystalline cockroach-milk proteins are highly heterogeneous with respect to amino-acid sequence, glycosylation and bound fatty-acid composition. These data present a unique example of protein heterogeneity within a single in vivo-grown crystal of a natural protein in its native environment at atomic resolution. PMID:27437115

  19. Structure of a heterogeneous, glycosylated, lipid-bound, in vivo-grown protein crystal at atomic resolution from the viviparous cockroach Diploptera punctata

    PubMed Central

    Banerjee, Sanchari; Coussens, Nathan P.; Gallat, François-Xavier; Sathyanarayanan, Nitish; Srikanth, Jandhyam; Yagi, Koichiro J.; Gray, James S. S.; Tobe, Stephen S.; Stay, Barbara; Chavas, Leonard M. G.; Ramaswamy, Subramanian

    2016-01-01

    Macromolecular crystals for X-ray diffraction studies are typically grown in vitro from pure and homogeneous samples; however, there are examples of protein crystals that have been identified in vivo. Recent developments in micro-crystallography techniques and the advent of X-ray free-electron lasers have allowed the determination of several protein structures from crystals grown in cellulo. Here, an atomic resolution (1.2 Å) crystal structure is reported of heterogeneous milk proteins grown inside a living organism in their functional niche. These in vivo-grown crystals were isolated from the midgut of an embryo within the only known viviparous cockroach, Diploptera punctata. The milk proteins crystallized in space group P1, and a structure was determined by anomalous dispersion from the native S atoms. The data revealed glycosylated proteins that adopt a lipocalin fold, bind lipids and organize to form a tightly packed crystalline lattice. A single crystal is estimated to contain more than three times the energy of an equivalent mass of dairy milk. This unique storage form of nourishment for developing embryos allows access to a constant supply of complete nutrients. Notably, the crystalline cockroach-milk proteins are highly heterogeneous with respect to amino-acid sequence, glycosylation and bound fatty-acid composition. These data present a unique example of protein heterogeneity within a single in vivo-grown crystal of a natural protein in its native environment at atomic resolution. PMID:27437115

  20. Structure of a heterogeneous, glycosylated, lipid-bound, in vivo-grown protein crystal at atomic resolution from the viviparous cockroach Diploptera punctata.

    PubMed

    Banerjee, Sanchari; Coussens, Nathan P; Gallat, François-Xavier; Sathyanarayanan, Nitish; Srikanth, Jandhyam; Yagi, Koichiro J; Gray, James S S; Tobe, Stephen S; Stay, Barbara; Chavas, Leonard M G; Ramaswamy, Subramanian

    2016-07-01

    Macromolecular crystals for X-ray diffraction studies are typically grown in vitro from pure and homogeneous samples; however, there are examples of protein crystals that have been identified in vivo. Recent developments in micro-crystallography techniques and the advent of X-ray free-electron lasers have allowed the determination of several protein structures from crystals grown in cellulo. Here, an atomic resolution (1.2 Å) crystal structure is reported of heterogeneous milk proteins grown inside a living organism in their functional niche. These in vivo-grown crystals were isolated from the midgut of an embryo within the only known viviparous cockroach, Diploptera punctata. The milk proteins crystallized in space group P1, and a structure was determined by anomalous dispersion from the native S atoms. The data revealed glycosylated proteins that adopt a lipocalin fold, bind lipids and organize to form a tightly packed crystalline lattice. A single crystal is estimated to contain more than three times the energy of an equivalent mass of dairy milk. This unique storage form of nourishment for developing embryos allows access to a constant supply of complete nutrients. Notably, the crystalline cockroach-milk proteins are highly heterogeneous with respect to amino-acid sequence, glycosylation and bound fatty-acid composition. These data present a unique example of protein heterogeneity within a single in vivo-grown crystal of a natural protein in its native environment at atomic resolution.

  1. 3D reconstruction of two-dimensional crystals.

    PubMed

    Stahlberg, Henning; Biyani, Nikhil; Engel, Andreas

    2015-09-01

    Electron crystallography of two-dimensional (2D) crystals determines the structure of membrane proteins in the lipid bilayer by imaging with cryo-electron microscopy and image processing. Membrane proteins can be packed in regular 2D arrays by their reconstitution in the presence of lipids at low lipid to protein weight-to-weight ratio. The crystal quality depends on the protein purity and homogeneity, its stability, and on the crystallization conditions. A 2D crystal presents the membrane protein in a functional and fully lipidated state. Electron crystallography determines the 3D structure even of small membrane proteins up to atomic resolution, but 3D density maps have a better resolution in the membrane plane than in the vertical direction. This problem can be partly eliminated by applying an iterative algorithm that exploits additional known constraints about the 2D crystal. 2D electron crystallography is particularly attractive for the structural analysis of membrane proteins that are too small for single particle analyses and too unstable to form 3D crystals. With the recent introduction of direct electron detector cameras, the routine determination of the atomic 3D structure of membrane-embedded membrane proteins is in reach. PMID:26093179

  2. Estimating the activation energy of the displacement of Mg atoms in the channels of B25C4Mg1.42 crystals

    NASA Astrophysics Data System (ADS)

    Konovalikhin, S. V.; Ponomarev, V. I.

    2016-10-01

    The activation energy of displacement of Mg atoms through channels of B25C4Mg1.42 crystals is estimated using quantum chemical calculations (DFT (B3LYP potential), RHF, and UHF methods, 3-21G basis set) of the element of the structure modeling the channel and location of Mg atoms in it. The changes in the activation energy at the replacement of Mg atoms by Na and Li atoms were estimated. The greatest decreasing in the activation energy was detected for Li atoms. The obtained results can be regarded as a theoretical background for development of conducting systems based on B25C4Mg1.42 crystals.

  3. Positron Annihilation 3-D Momentum Spectrometry by Synchronous 2D-ACAR and DBAR

    NASA Astrophysics Data System (ADS)

    Burggraf, Larry W.; Bonavita, Angelo M.; Williams, Christopher S.; Fagan-Kelly, Stefan B.; Jimenez, Stephen M.

    2015-05-01

    A positron annihilation spectroscopy system capable of determining 3D electron-positron (e--e+) momentum densities has been constructed and tested. In this technique two opposed HPGe strip detectors measure angular coincidence of annihilation radiation (ACAR) and Doppler broadening of annihilation radiation (DBAR) in coincidence to produce 3D momentum datasets in which the parallel momentum component obtained from the DBAR measurement can be selected for annihilation events that possess a particular perpendicular momentum component observed in the 2D ACAR spectrum. A true 3D momentum distribution can also be produced. Measurement of 3-D momentum spectra in oxide materials has been demonstrated including O-atom defects in 6H SiC and silver atom substitution in lithium tetraborate crystals. Integration of the 3-D momentum spectrometer with a slow positron beam for future surface resonant annihilation spectrometry measurements will be described. Sponsorship from Air Force Office of Scientific Research

  4. Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal

    PubMed Central

    Horrell, Sam; Antonyuk, Svetlana V.; Eady, Robert R.; Hasnain, S. Samar; Hough, Michael A.; Strange, Richard W.

    2016-01-01

    Relating individual protein crystal structures to an enzyme mechanism remains a major and challenging goal for structural biology. Serial crystallography using multiple crystals has recently been reported in both synchrotron-radiation and X-ray free-electron laser experiments. In this work, serial crystallography was used to obtain multiple structures serially from one crystal (MSOX) to study in crystallo enzyme catalysis. Rapid, shutterless X-ray detector technology on a synchrotron MX beamline was exploited to perform low-dose serial crystallography on a single copper nitrite reductase crystal, which survived long enough for 45 consecutive 100 K X-ray structures to be collected at 1.07–1.62 Å resolution, all sampled from the same crystal volume. This serial crystallography approach revealed the gradual conversion of the substrate bound at the catalytic type 2 Cu centre from nitrite to nitric oxide, following reduction of the type 1 Cu electron-transfer centre by X-ray-generated solvated electrons. Significant, well defined structural rearrangements in the active site are evident in the series as the enzyme moves through its catalytic cycle, namely nitrite reduction, which is a vital step in the global denitrification process. It is proposed that such a serial crystallography approach is widely applicable for studying any redox or electron-driven enzyme reactions from a single protein crystal. It can provide a ‘catalytic reaction movie’ highlighting the structural changes that occur during enzyme catalysis. The anticipated developments in the automation of data analysis and modelling are likely to allow seamless and near-real-time analysis of such data on-site at some of the powerful synchrotron crystallographic beamlines. PMID:27437114

  5. Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal.

    PubMed

    Horrell, Sam; Antonyuk, Svetlana V; Eady, Robert R; Hasnain, S Samar; Hough, Michael A; Strange, Richard W

    2016-07-01

    Relating individual protein crystal structures to an enzyme mechanism remains a major and challenging goal for structural biology. Serial crystallography using multiple crystals has recently been reported in both synchrotron-radiation and X-ray free-electron laser experiments. In this work, serial crystallography was used to obtain multiple structures serially from one crystal (MSOX) to study in crystallo enzyme catalysis. Rapid, shutterless X-ray detector technology on a synchrotron MX beamline was exploited to perform low-dose serial crystallography on a single copper nitrite reductase crystal, which survived long enough for 45 consecutive 100 K X-ray structures to be collected at 1.07-1.62 Å resolution, all sampled from the same crystal volume. This serial crystallography approach revealed the gradual conversion of the substrate bound at the catalytic type 2 Cu centre from nitrite to nitric oxide, following reduction of the type 1 Cu electron-transfer centre by X-ray-generated solvated electrons. Significant, well defined structural rearrangements in the active site are evident in the series as the enzyme moves through its catalytic cycle, namely nitrite reduction, which is a vital step in the global denitrification process. It is proposed that such a serial crystallography approach is widely applicable for studying any redox or electron-driven enzyme reactions from a single protein crystal. It can provide a 'catalytic reaction movie' highlighting the structural changes that occur during enzyme catalysis. The anticipated developments in the automation of data analysis and modelling are likely to allow seamless and near-real-time analysis of such data on-site at some of the powerful synchrotron crystallographic beamlines. PMID:27437114

  6. Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal.

    PubMed

    Horrell, Sam; Antonyuk, Svetlana V; Eady, Robert R; Hasnain, S Samar; Hough, Michael A; Strange, Richard W

    2016-07-01

    Relating individual protein crystal structures to an enzyme mechanism remains a major and challenging goal for structural biology. Serial crystallography using multiple crystals has recently been reported in both synchrotron-radiation and X-ray free-electron laser experiments. In this work, serial crystallography was used to obtain multiple structures serially from one crystal (MSOX) to study in crystallo enzyme catalysis. Rapid, shutterless X-ray detector technology on a synchrotron MX beamline was exploited to perform low-dose serial crystallography on a single copper nitrite reductase crystal, which survived long enough for 45 consecutive 100 K X-ray structures to be collected at 1.07-1.62 Å resolution, all sampled from the same crystal volume. This serial crystallography approach revealed the gradual conversion of the substrate bound at the catalytic type 2 Cu centre from nitrite to nitric oxide, following reduction of the type 1 Cu electron-transfer centre by X-ray-generated solvated electrons. Significant, well defined structural rearrangements in the active site are evident in the series as the enzyme moves through its catalytic cycle, namely nitrite reduction, which is a vital step in the global denitrification process. It is proposed that such a serial crystallography approach is widely applicable for studying any redox or electron-driven enzyme reactions from a single protein crystal. It can provide a 'catalytic reaction movie' highlighting the structural changes that occur during enzyme catalysis. The anticipated developments in the automation of data analysis and modelling are likely to allow seamless and near-real-time analysis of such data on-site at some of the powerful synchrotron crystallographic beamlines.

  7. In situ atomic force microscopy of layer-by-layer crystal growth and key growth concepts

    NASA Astrophysics Data System (ADS)

    Rashkovich, L. N.; de Yoreo, J. J.; Orme, C. A.; Chernov, A. A.

    2006-12-01

    Contradictions that have been found recently between the representations of classical theory and experiments on crystal growth from solutions are considered. Experimental data show that the density of kinks is low in many cases as a result of the low rate of their fluctuation generation, the Gibbs-Thomson law is not always applicable in these cases, and there is inconsistency with the Cabrera-Vermilyea model. The theory of growth of non-Kossel crystals, which is to be developed, is illustrated by the analysis of the experimental dependence of the growth rate on the solution stoichiometry.

  8. Periodic order and defects in Ni-based inverse opal-like crystals on the mesoscopic and atomic scale

    NASA Astrophysics Data System (ADS)

    Chumakova, A. V.; Valkovskiy, G. A.; Mistonov, A. A.; Dyadkin, V. A.; Grigoryeva, N. A.; Sapoletova, N. A.; Napolskii, K. S.; Eliseev, A. A.; Petukhov, A. V.; Grigoriev, S. V.

    2014-10-01

    The structure of inverse opal crystals based on nickel was probed on the mesoscopic and atomic levels by a set of complementary techniques such as scanning electron microscopy and synchrotron microradian and wide-angle diffraction. The microradian diffraction revealed the mesoscopic-scale face-centered-cubic (fcc) ordering of spherical voids in the inverse opal-like structure with unit cell dimension of 750±10nm. The diffuse scattering data were used to map defects in the fcc structure as a function of the number of layers in the Ni inverse opal-like structure. The average lateral size of mesoscopic domains is found to be independent of the number of layers. 3D reconstruction of the reciprocal space for the inverse opal crystals with different thickness provided an indirect study of original opal templates in a depth-resolved way. The microstructure and thermal response of the framework of the porous inverse opal crystal was examined using wide-angle powder x-ray diffraction. This artificial porous structure is built from nickel crystallites possessing stacking faults and dislocations peculiar for the nickel thin films.

  9. Traceable atomic force microscopy of high-quality solvent-free crystals of [6,6]-phenyl-C61-butyric acid methyl ester

    NASA Astrophysics Data System (ADS)

    Lazzerini, Giovanni Mattia; Paternò, Giuseppe Maria; Tregnago, Giulia; Treat, Neil; Stingelin, Natalie; Yacoot, Andrew; Cacialli, Franco

    2016-02-01

    We report high-resolution, traceable atomic force microscopy measurements of high-quality, solvent-free single crystals of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). These were grown by drop-casting PCBM solutions onto the spectrosil substrates and by removing the residual solvent in a vacuum. A home-built atomic force microscope featuring a plane mirror differential optical interferometer, fiber-fed from a frequency-stabilized laser (emitting at 632.8 nm), was used to measure the crystals' height. The optical interferometer together with the stabilized laser provides traceability (via the laser wavelength) of the vertical measurements made with the atomic force microscope. We find that the crystals can conform to the surface topography, thanks to their height being significantly smaller compared to their lateral dimensions (namely, heights between about 50 nm and 140 nm, for the crystals analysed, vs. several tens of microns lateral dimensions). The vast majority of the crystals are flat, but an isolated, non-flat crystal provides insights into the growth mechanism and allows identification of "molecular terraces" whose height corresponds to one of the lattice constants of the single PCBM crystal (1.4 nm) as measured with X-ray diffraction.

  10. Direct observation of dopant atom diffusion in a bulk semiconductor crystal enhanced by a large size mismatch.

    PubMed

    Ishikawa, Ryo; Mishra, Rohan; Lupini, Andrew R; Findlay, Scott D; Taniguchi, Takashi; Pantelides, Sokrates T; Pennycook, Stephen J

    2014-10-10

    Diffusion is one of the fundamental processes that govern the structure, processing, and properties of materials and it plays a crucial role in determining device lifetimes. However, direct observations of diffusion processes have been elusive and limited only to the surfaces of materials. Here we use an aberration-corrected electron microscope to locally excite and directly image the diffusion of single Ce and Mn dopants inside bulk wurtzite-type AlN single crystals, identifying correlated vacancy-dopant and interstitial-dopant kick-out mechanisms. Using a 200 kV electron beam to supply energy, we observe a higher frequency of dopant jumps for the larger and heavier Ce atoms than the smaller Mn atoms. These observations confirm density-functional-theory-based predictions of a decrease in diffusion barrier for large substitutional atoms. The results show that combining depth sensitive microscopy with theoretical calculations represents a new methodology to investigate diffusion mechanisms, not restricted to surface phenomena, but within bulk materials.

  11. Giant Surfactants based on Precisely Functionalized POSS Nano-atoms: Tuning from Crystals to Frank-Kasper Phases and Quasicrystals

    NASA Astrophysics Data System (ADS)

    Cheng, Stephen Z. D.

    In creating new functional materials for advanced technologies, precisely control over functionality and their hierarchical ordered structures are vital for obtaining the desired properties. Giant polyhedra are a class of materials which are designed and constructed via deliberately placing precisely functionalized polyhedral oligomeric silsesquioxane (POSS) and fullerene (C60) molecular nano-particles (MNPs) (so-called ``nano-atoms'') at the vertices of a polyhedron. Giant surfactants are consisted of polymer tail-tethered ``nano-atoms'' which are deliberately and precisely functionalized POSS or C60 molecular nano-particles (MNPs). The ``nano-atom'' heads and polymer tails thus have drastic chemical differences to impart amphiphilicity. These giant surfactants capture the essential structural features of their small-molecule counterparts in many ways but possess much larger sizes, and therefore, they are recognized as size-amplified versions of small molecule surfactants. Two of the most illustrating examples are a series of novel giant tetrahedra and a series of giant giant surfactants as building blocks to construct into hierarchical ordered super-lattice structures ranging from crystals, Frank-Kasper phases and quasicrystals in the condensed bulk states, reveals evidently the interconnections between soft matters and hard matters in sharing their common structures and fundamental knowledge. This work was supported by National Science Foundation (DMR-1409972).

  12. Luminescence spectroscopy of matrix-isolated atomic manganese: site size and orbital occupancy dependence of crystal field splitting.

    PubMed

    Collier, Martin A; Byrne, Owen; Murray, Ciaran; McCaffrey, John G

    2010-04-28

    Narrow linewidth emission features observed in the near-UV following y (6)P state excitation of atomic manganese isolated in the solid rare gases are assigned to b (4)D and a (4)P states. These states arise from the 3d(5)4s(2) electronic configuration, identical to that of the (6)S ground state, and the origin of the narrow linewidths. Two thermally stable sites, labeled blue and red on the basis of their position in absorption spectra, are occupied by atomic Mn in Ar and Kr while a single site is present in Xe. The red site produces a single, narrow line emission for the b (4)D state at 329 nm. In contrast, a lineshape analysis of the complex blue site b (4)D state emission between 331 and 332 nm reveals the occurrence of three zero phonon lines (ZPLs). Millisecond emission decay curves recorded for these features are found to be complex, requiring double and triple exponential fit functions. The origins of the complex decays and multiple ZPLs are shown to arise from weak crystal field splitting (CFS) of the J=7/2 spin-orbit level of the b (4)D state of atomic Mn isolated in the blue site of the solid rare gases. Fields of cubic symmetry are capable of inducing splitting for J>3/2 so atoms isolated in both single vacancy and tetravacancy sites in the fcc lattices of the solid rare gases are prone to this effect. b (4)D state emission is also produced following y (6)P excitation for Mn atoms occupying the red sites in Ar and Kr. However, Mn atoms isolated in the larger tetravacancy sites have small matrix shifts and do not exhibit any CFS. The magnitudes of the weak CF splittings are shown to depend on both the excited state electronic configurations 3d(5)4s(2) b (4)D and 3d(6)4s(1) a (4)D states and the size of the matrix site occupied by atomic Mn.

  13. Field Ion Microscopy and Atom Probe Tomography of Metamorphic Magnetite Crystals

    NASA Technical Reports Server (NTRS)

    Kuhlman, K.; Martens, R. L.; Kelly, T. F.; Evans, N. D.; Miller, M. K.

    2001-01-01

    Magnetite has been analysed using Field Ion Microscopy (FIM) and Atom Probe Tomography (APT), highly attractive techniques for the nanoanalysis of geological materials despite the difficulties inherent in analyzing semiconducting and insulating materials. Additional information is contained in the original extended abstract.

  14. DYNA2D96. Explicit 2-D Hydrodynamic FEM Program

    SciTech Connect

    Whirley, R.G.

    1992-04-01

    DYNA2D is a vectorized, explicit, two-dimensional, axisymmetric and plane strain finite element program for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. DYNA2D contains 13 material models and 9 equations of state (EOS) to cover a wide range of material behavior. The material models implemented in all machine versions are: elastic, orthotropic elastic, kinematic/isotropic elastic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, rubber, high explosive burn, isotropic elastic-plastic, temperature-dependent elastic-plastic. The isotropic and temperature-dependent elastic-plastic models determine only the deviatoric stresses. Pressure is determined by one of 9 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, and tabulated.

  15. How Modelling of Crystal Defects at the Atomic Scale can Provide Information on Seismic Anisotropy

    NASA Astrophysics Data System (ADS)

    Cordier, P.; Carrez, P.; Goryaeva, A.; Gouriet, K.; Hirel, P.; Kraych, A.; Ritterbex, S.

    2014-12-01

    Seismic anisotropy represents one of the few sources of information about flow in the mantle that takes place at timescales that are barely accessible at human timescales. Seismic waves travelling through rocks at the speed of sound can reveal flow lines frozen in rocks over hundreds of million years. The interpretation of seismic anisotropy also needs to bridge length-scales since crystal defects are responsible for the plastic anisotropy that align crystals in a deforming rock thus revealing elastic anisotropy at the macroscopic scale. Knowing the easiest slip systems for a given crystal structure is thus the fundamental information needed. To obtain it we propose the following approach based on multiscale numerical modeling. As a first approach, we calculate generalized stacking faults which inform us about the easiest shear paths imposed by the crystal chemistry. This leads to a short list of potential slip systems for which lattice friction will be calculated. A further selection will be done by modeling the core structures of screw dislocations. The tendency for core spreading of screw dislocations impose a selection on potential glide planes which is further validated by modeling corresponding edge dislocations and their respective mobilities. Finally, we model the mobility of these dislocations under the conjugate influence of stress and temperature using the kink-pair model which is based on the activation enthalpy of the critical configuration which allows a dislocation to glide from one stable position to the next. The output of this model is the so-called critical resolved shear stress which is the onset of plastic glide at a given temperature and strain rate. Comparison between slip systems provides constraints on the plastic anisotropy. Examples are presented among the major phases of the Earth's mantle.

  16. Isomorphic Properties of Atoms, Molecules, Water, DNA, Crystals, Earth, SolarSystem and Galaxies

    NASA Astrophysics Data System (ADS)

    Gareev, F. A.; Gareeva, G. F.; Zhidkova, I. E.

    2009-03-01

    We discuss the cooperative resonance synchronization enhancement mechanisms of Low Energy Nuclear Reactions (LENR). Some of the low energy external fields can be used as triggers for starting and enhancing exothermic LENR. Any external field shortening distances between protons in nuclei and electrons in atoms should enhance beta-decay (capture) or double-beta decay (capture). We have proposed a new mechanism of LENR: cooperative resonance synchronization processes in the whole system nuclei+atoms+condensed matter+gaseuos+plasma medium, which we suggest can occur at a smaller threshold than the corresponding ones on free constituents. The cooperative processes can be induced and enhanced by low energy external fields. The excess heat is the emission of internal energy, and transmutations at LENR are the result of redistribution inner energy of the whole system.

  17. Chitinase activity on amorphous chitin thin films: a quartz crystal microbalance with dissipation monitoring and atomic force microscopy study.

    PubMed

    Wang, Chao; Kittle, Joshua D; Qian, Chen; Roman, Maren; Esker, Alan R

    2013-08-12

    Chitinases are widely distributed in nature and have wide-ranging pharmaceutical and biotechnological applications. This work highlights a real-time and label-free method to assay Chitinase activity via a quartz crystal microbalance with dissipation monitoring (QCM-D) and atomic force microscopy (AFM). The chitin substrate was prepared by spincoating a trimethylsilyl chitin solution onto a silica substrate, followed by regeneration to amorphous chitin (RChi). The QCM-D and AFM results clearly showed that the hydrolysis rate of RChi films increased as Chitinase (from Streptomyces griseus) concentrations increased, and the optimal temperature and pH for Chitinase activity were around 37 °C and 6-8, respectively. The Chitinase showed greater activity on chitin substrates, having a high degree of acetylation, than on chitosan substrates, having a low degree of acetylation.

  18. The closo-Si12C12 molecule from cluster to crystal: A theoretical prediction.

    PubMed

    Duan, Xiaofeng F; Burggraf, Larry W

    2016-03-21

    The structure of closo-Si12C12 is unique among stable SinCm isomers (n, m > 4) because of its high symmetry, π-π stacking of C6 rings and unsaturated silicon atoms at symmetrical peripheral positions. Dimerization potential surfaces reveal various dimerization reactions that form between two closo-Si12C12 molecules through Si-Si bonds at unsaturated Si atoms. As a result the closo-Si12C12 molecule is capable of polymerization to form stable 1D polymer chains, 2D crystal layers, and 3D crystals. 2D crystal structures formed by side-side polymerization satisfy eight Si valences on each monomer without large distortion of the monomer structure. 3D crystals are formed by stacking 2D structures in the Z direction, preserving registry of C6 rings in monomer moiety. PMID:27004878

  19. The closo-Si12C12 molecule from cluster to crystal: A theoretical prediction

    NASA Astrophysics Data System (ADS)

    Duan, Xiaofeng F.; Burggraf, Larry W.

    2016-03-01

    The structure of closo-Si12C12 is unique among stable SinCm isomers (n, m > 4) because of its high symmetry, π-π stacking of C6 rings and unsaturated silicon atoms at symmetrical peripheral positions. Dimerization potential surfaces reveal various dimerization reactions that form between two closo-Si12C12 molecules through Si-Si bonds at unsaturated Si atoms. As a result the closo-Si12C12 molecule is capable of polymerization to form stable 1D polymer chains, 2D crystal layers, and 3D crystals. 2D crystal structures formed by side-side polymerization satisfy eight Si valences on each monomer without large distortion of the monomer structure. 3D crystals are formed by stacking 2D structures in the Z direction, preserving registry of C6 rings in monomer moiety.

  20. Accurate crystal-structure refinement of Ca3Ga2Ge4O14 at 295 and 100 K and analysis of the disorder in the atomic positions

    NASA Astrophysics Data System (ADS)

    Dudka, A. P.; Mill', B. V.

    2013-07-01

    The accurate X-ray diffraction study of a Ca3Ga2Ge4O14 crystal (sp. gr. P321, Z = 1) has been performed using repeated X-ray diffraction data sets collected on a diffractometer equipped with a CCD area detector at 295 and 100 K. The asymmetric disorder in the atomic positions in Ca3Ga2Ge4O14 is described in two alternative ways: with the use of anharmonic atomic displacements (at 295 K R/wR = 0.68/0.60%, 3754 reflections; at 100 K R/wR = 0.90/0.70%, 3632 reflections) and using a split model (SM) (at 295 K R/wR = 0.74/0.67%; at 100 K R/wR = 0.95/0.74%). An analysis of the probability density function that defines the probability of finding an atom at a particular point in space shows that, at 295 K, five of the seven independent atoms in the unit cell are asymmetrically disordered in the vicinity of their sites, whereas only three atoms are disordered at 100 K. At both temperatures the largest disorder is observed at the 3 f site on a twofold axis, which is a prerequisite for the formation of helicoidal chains of atoms along the c axis of the crystal and can serve as a structural basis for multiferroic properties of this family of crystals with magnetic ions.

  1. Existence of tetrahedral site symmetry about Ge atoms in a single-crystal film of Ge2Sb2Te5 found by x-ray fluorescence holography

    NASA Astrophysics Data System (ADS)

    Hosokawa, S.; Ozaki, T.; Hayashi, K.; Happo, N.; Fujiwara, M.; Horii, K.; Fons, P.; Kolobov, A. V.; Tominaga, J.

    2007-03-01

    The authors discuss x-ray fluorescence holography (XFH) measurements taken from an epitaxial layer of the digital versatile disk random access memory (DVD-RAM) material Ge2Sb2Te5 grown on a single-crystal GaSb(100) substrate. By using fluorescent photons from the Ge atoms in the matrix, a three-dimensional atomic image was obtained around the Ge atoms in a Ge2Sb2Te5 film; details of the three-dimensional atomic arrangement will aim at clarification of the high-speed writing and erasing mechanism of the laser-induced crystal-amorphous phase transition in this DVD-RAM material. Analysis of the XFH images revealed that the epitaxial layer did not possess a hexagonal structure as in the equilibrium phase of Ge2Sb2Te5, but a cubic structure with tetrahedral site symmetry about Ge atoms, different from the previous powder diffraction result. The present structure may support the umbrella-flip model of the Ge atoms between the octahedral site in the distorted rocksalt crystal and the tetrahedral site in the amorphous phase on the laser-induced phase transition.

  2. MOSS2D V1

    2001-01-31

    This software reduces the data from two-dimensional kSA MOS program, k-Space Associates, Ann Arbor, MI. Initial MOS data is recorded without headers in 38 columns, with one row of data per acquisition per lase beam tracked. The final MOSS 2d data file is reduced, graphed, and saved in a tab-delimited column format with headers that can be plotted in any graphing software.

  3. Topological spin waves in the atomic-scale magnetic skyrmion crystal

    NASA Astrophysics Data System (ADS)

    Roldán-Molina, A.; Nunez, A. S.; Fernández-Rossier, J.

    2016-04-01

    We study the spin waves of the triangular skyrmion crystal that emerges in a two-dimensional spin lattice model as a result of the competition between Heisenberg exchange, Dzyalonshinkii–Moriya interactions, Zeeman coupling and uniaxial anisotropy. The calculated spin wave bands have a finite Berry curvature that, in some cases, leads to non-zero Chern numbers, making this system topologically distinct from conventional magnonic systems. We compute the edge spin-waves, expected from the bulk-boundary correspondence principle, and show that they are chiral, which makes them immune to elastic backscattering. Our results illustrate how topological phases can occur in self-generated emergent superlattices at the mesoscale.

  4. Topological spin waves in the atomic-scale magnetic skyrmion crystal

    NASA Astrophysics Data System (ADS)

    Roldán-Molina, A.; Nunez, A. S.; Fernández-Rossier, J.

    2016-04-01

    We study the spin waves of the triangular skyrmion crystal that emerges in a two-dimensional spin lattice model as a result of the competition between Heisenberg exchange, Dzyalonshinkii-Moriya interactions, Zeeman coupling and uniaxial anisotropy. The calculated spin wave bands have a finite Berry curvature that, in some cases, leads to non-zero Chern numbers, making this system topologically distinct from conventional magnonic systems. We compute the edge spin-waves, expected from the bulk-boundary correspondence principle, and show that they are chiral, which makes them immune to elastic backscattering. Our results illustrate how topological phases can occur in self-generated emergent superlattices at the mesoscale.

  5. Characterization of critically cleaned sapphire single-crystal substrates by atomic force microscopy, XPS and contact angle measurements

    NASA Astrophysics Data System (ADS)

    Zhang, Dan; Wang, You; Gan, Yang

    2013-06-01

    A contaminant-free surface of single-crystal α-Al2O3 (or sapphire) substrates is key to the experimental studies of its surface and interfacial properties at ambient conditions. Here we critically evaluated methods reported in the literature using comprehensive surface analysis techniques including atomic force microscopy, XPS and contact angle measurements. We found that reported methods did not perform well in terms of removing both organic and particulate contaminants from the (0 0 0 1) basal surface. After thoroughly examining the cleaning effect of various chemical solutions and UV light and plasma irradiation, and based on modified RCA cleaning protocols, we proposed a new wet-cleaning method showing outstanding cleaning performance. This new reliable method will be very useful for the next-step surface chemistry study of single-crystal α-Al2O3. It was also demonstrated that AFM, due to its high spatial resolution and sensitivity as a local probe technique, was an indispensable tool for surface contamination control studies.

  6. Molecularly clean ionic liquid/rubrene single-crystal interfaces revealed by frequency modulation atomic force microscopy.

    PubMed

    Yokota, Yasuyuki; Hara, Hisaya; Morino, Yusuke; Bando, Ken-ichi; Imanishi, Akihito; Uemura, Takafumi; Takeya, Jun; Fukui, Ken-ichi

    2015-03-14

    The structural properties of ionic liquid/rubrene single-crystal interfaces were investigated using frequency modulation atomic force microscopy. The spontaneous dissolution of rubrene molecules into the ionic liquid was triggered by surface defects such as rubrene oxide defects, and the dissolution rate strongly depended on the initial conditions of the rubrene surface. Dissolution of the second rubrene layer was slower due to the lower defect density, leading to the formation of a clean interface irrespective of the initial conditions. Molecular-resolution images were easily obtained at the interface, and their corrugation patterns changed with the applied force. Force curve measurements revealed that a few solvation layers of ionic liquid molecules formed at the interface, and the force needed to penetrate the solvation layers was an order of magnitude smaller than typical ionic liquid/inorganic solid interfaces. These specific properties are discussed with respect to electric double-layer transistors based on the ionic liquid/rubrene single-crystal interface. PMID:25669665

  7. Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

    NASA Astrophysics Data System (ADS)

    Ojwang', J. G. O.; van Santen, Rutger; Kramer, Gert Jan; van Duin, Adri C. T.; Goddard, William A.

    2008-12-01

    A parametrized reactive force field model for aluminum ReaxFFAl has been developed based on density functional theory (DFT) data. A comparison has been made between DFT and ReaxFFAl outputs to ascertain whether ReaxFFAl is properly parametrized and to check if the output of the latter has correlation with DFT results. Further checks include comparing the equations of state of condensed phases of Al as calculated from DFT and ReaxFFAl. There is a good match between the two results, again showing that ReaxFFAl is correctly parametrized as per the DFT input. Simulated annealing has been performed on aluminum clusters Aln using ReaxFFAl to find the stable isomers of the clusters. A plot of stability function versus cluster size shows the existence of highly stable clusters (magic clusters). Quantum mechanically these magic clusters arise due to the complete filling of the orbital shells. However, since force fields do not care about electrons but work on the assumption of validity of Born-Oppenheimer approximation, the magic clusters are therefore correlated with high structural symmetry. There is a rapid decline in surface energy contribution due to the triangulated nature of the surface atoms leading to higher coordination number. The bulk binding energy is computed to be 76.8 kcal/mol. This gives confidence in the suitability of ReaxFF for studying and understanding the underlying dynamics in aluminum clusters. In the quantification of the growth of cluster it is seen that as the size of the clusters increase there is preference for the coexistence of fcc/hcp orders at the expense of simple icosahedral ordering, although there is some contribution from distorted icosahedral ordering. It is found that even for aluminum clusters with 512 atoms distorted icosahedral ordering exists. For clusters with N>=256 atoms fcc ordering dominates, which implies that at this point we are already on the threshold of bulklike bonding.

  8. Evolution of crystal structure during the initial stages of ZnO atomic layer deposition

    DOE PAGES

    Boichot, R.; Tian, L.; Richard, M. -I.; Crisci, A.; Chaker, A.; Cantelli, V.; Coindeau, S.; Lay, S.; Ouled, T.; Guichet, C.; et al

    2016-01-05

    In this study, a complementary suite of in situ synchrotron X-ray techniques is used to investigate both structural and chemical evolution during ZnO growth by atomic layer deposition. Focusing on the first 10 cycles of growth, we observe that the structure formed during the coalescence stage largely determines the overall microstructure of the film. Furthermore, by comparing ZnO growth on silicon with a native oxide with that on Al2O3(001), we find that even with lattice-mismatched substrates and low deposition temperatures, the crystalline texture of the films depend strongly on the nature of the interfacial bonds.

  9. Atomic motion of resonantly vibrating quartz crystal visualized by time-resolved X-ray diffraction

    SciTech Connect

    Aoyagi, Shinobu; Osawa, Hitoshi; Sugimoto, Kunihisa; Fujiwara, Akihiko

    2015-11-16

    Transient atomic displacements during a resonant thickness-shear vibration of AT-cut α-quartz are revealed by time-resolved X-ray diffraction under an alternating electric field. The lattice strain resonantly amplified by the alternating electric field is ∼10{sup 4} times larger than that induced by a static electric field. The resonantly amplified lattice strain is achieved by fast displacements of oxygen anions and collateral resilient deformation of Si−O−Si angles bridging rigid SiO{sub 4} tetrahedra, which efficiently transduce electric energy into elastic energy.

  10. Atomic-resolution crystal structure of thioredoxin from the acidophilic bacterium Acetobacter aceti.

    PubMed

    Starks, Courtney M; Francois, Julie A; MacArthur, Kelly M; Heard, Brittney Z; Kappock, T Joseph

    2007-01-01

    The crystal structure of thioredoxin (AaTrx) from the acetic acid bacterium Acetobacter aceti was determined at 1 A resolution. This is currently the highest resolution crystal structure available for any thioredoxin. Thioredoxins facilitate thiol-disulfide exchange, a process that is expected to be slow at the low pH values encountered in the A. aceti cytoplasm. Despite the apparent need to function at low pH, neither the active site nor the surface charge distribution of AaTrx is notably different from that of Escherichia coli thioredoxin. Apparently the ancestral thioredoxin was sufficiently stable for use in A. aceti or the need to interact with multiple targets constrained the variation of surface residues. The AaTrx structure presented here provides a clear view of all ionizable protein moieties and waters, a first step in understanding how thiol-disulfide exchange might occur in a low pH cytoplasm, and is a basis for biophysical studies of the mechanism of acid-mediated unfolding. The high resolution of this structure should be useful for computational studies of thioredoxin function, protein structure and dynamics, and side-chain ionization.

  11. Polarization switching detection method using a ferroelectric liquid crystal for dichroic atomic vapor laser lock frequency stabilization techniques.

    PubMed

    Dudzik, Grzegorz; Rzepka, Janusz; Abramski, Krzysztof M

    2015-04-01

    We present a concept of the polarization switching detection method implemented for frequency-stabilized lasers, called the polarization switching dichroic atomic vapor laser lock (PSDAVLL) technique. It is a combination of the well-known dichroic atomic vapor laser lock method for laser frequency stabilization with a synchronous detection system based on the surface-stabilized ferroelectric liquid crystal (SSFLC).The SSFLC is a polarization switch and quarter wave-plate component. This technique provides a 9.6 dB better dynamic range ratio (DNR) than the well-known two-photodiode detection configuration known as the balanced polarimeter. This paper describes the proposed method used practically in the VCSEL laser frequency stabilization system. The applied PSDAVLL method has allowed us to obtain a frequency stability of 2.7×10⁻⁹ and a reproducibility of 1.2×10⁻⁸, with a DNR of detected signals of around 81 dB. It has been shown that PSDAVLL might be successfully used as a method for spectra-stable laser sources.

  12. Emergence of Zeolite Analogs and other Microporous Crystals in an Atomic Lattice Model of Silica and Related Materials.

    PubMed

    Jin, Lin; Auerbach, Scott M; Monson, Peter A

    2012-03-15

    The potential of tailored nanopores to transform technologies such as drug delivery, biofuel production, and optical-electronic devices depends on fundamental knowledge of the self-assembly of ordered nanoporous solids. Atomic-level geometries of critical nuclei that lead to such solids have remained hidden in the nanoscale blind spot between local (<0.5 nm) and collective (>5 nm) probes of structure. Heroic efforts at molecular simulation of nanopore formation have provided massive libraries of hypothetical structures; (1-5) however, to date no statistical simulation has generated a crystallization pathway from random initial condition to ordered nanoporous solid, until now. In this work, we show that a recently developed atomic lattice model of silica and related materials can form ordered nanoporous solids with a rich variety of structures including known chalcogenides, zeolite analogs, and layered materials. We find that whereas canonical Monte Carlo simulations of the model consistently produce the amorphous solids studied in our previous work, parallel tempering Monte Carlo gives rise to ordered nanoporous solids. The utility of parallel tempering highlights the existence of barriers between amorphous and crystalline phases of our model. Moreover, the self-assembly or nanoporous crystalline phases in the model open the door to detailed understanding of nanopore nucleation.

  13. RNA-Binding Affinities and Crystal Structure of Oligonucleotides Containing Five-Atom Amide-Based Backbone Structures

    SciTech Connect

    Pallan, Pradeep S.; von Matt, Peter; Wilds, Christopher J.; Altmann, Karl-Heinz; Egli, Martin

    2010-03-08

    Among the hundreds of nucleic acid analogues that have been studied over the last two decades only very few exhibit backbones with linkers between residues that are either shorter or longer than the four-atom linker O3{prime}-P-O5{prime}-C5{prime} connecting sugar ring moieties in DNA and RNA. 2{prime}-Deoxyribonucleoside dimers connected by a five-atom linker O3{prime}-CH*(CH{sub 3})-CO-NH-CH{sub 2} (* designates a chiral center) were reported to lead to only a slight destabilization of RNA-DNA hybrids in which the DNA strand contained one or several of these amide-linked dimers (De Napoli, L., Iadonisi, A., Montesarchio, D., Varra, M., and Piccialli, G. (1995) Synthesis of thymidine dimers containing a new internucleosidic amide linkage and their incorporation into oligodeoxyribonucleotides, Bioorg. Med. Chem. Lett. 5, 1647-1652). To analyze the influence of various chemistries of such five-atom amide linkers on the RNA-binding affinity of modified DNA strands, we have synthesized five different amide-linked dimers, including structures with homochiral linkers of the type X3{prime}-C*H(CH{sub 3})-CO-NH-CH{sub 2} (X = O, CH{sub 2}) as well as the corresponding analogues carrying methoxy groups at the 2{prime}-position of the 3{prime}-nucleosides. We have conducted a detailed thermodynamic analysis of duplex formation between the modified DNA and RNA, with the DNA strands containing between one and seven consecutive modified dimers. Some of the five-atom-linked dimers lead to significantly higher RNA-binding affinities compared with that of native DNA. Interestingly, the linkers with opposite stereochemistry at the chiral center stabilize duplexes between the modified DNA and RNA to different degrees. CD spectroscopy in solution and a crystal structure of an RNA-DNA duplex with a single amide-linked dimer demonstrate that the longer amide backbones do not disrupt the duplex geometry. These observations provide further evidence that stable cross-pairing between two

  14. Metrology for graphene and 2D materials

    NASA Astrophysics Data System (ADS)

    Pollard, Andrew J.

    2016-09-01

    The application of graphene, a one atom-thick honeycomb lattice of carbon atoms with superlative properties, such as electrical conductivity, thermal conductivity and strength, has already shown that it can be used to benefit metrology itself as a new quantum standard for resistance. However, there are many application areas where graphene and other 2D materials, such as molybdenum disulphide (MoS2) and hexagonal boron nitride (h-BN), may be disruptive, areas such as flexible electronics, nanocomposites, sensing and energy storage. Applying metrology to the area of graphene is now critical to enable the new, emerging global graphene commercial world and bridge the gap between academia and industry. Measurement capabilities and expertise in a wide range of scientific areas are required to address this challenge. The combined and complementary approach of varied characterisation methods for structural, chemical, electrical and other properties, will allow the real-world issues of commercialising graphene and other 2D materials to be addressed. Here, examples of metrology challenges that have been overcome through a multi-technique or new approach are discussed. Firstly, the structural characterisation of defects in both graphene and MoS2 via Raman spectroscopy is described, and how nanoscale mapping of vacancy defects in graphene is also possible using tip-enhanced Raman spectroscopy (TERS). Furthermore, the chemical characterisation and removal of polymer residue on chemical vapour deposition (CVD) grown graphene via secondary ion mass spectrometry (SIMS) is detailed, as well as the chemical characterisation of iron films used to grow large domain single-layer h-BN through CVD growth, revealing how contamination of the substrate itself plays a role in the resulting h-BN layer. In addition, the role of international standardisation in this area is described, outlining the current work ongoing in both the International Organization of Standardization (ISO) and the

  15. Layer- and frequency-dependent second harmonic generation in reflection from GaSe atomic crystals

    NASA Astrophysics Data System (ADS)

    Tang, Yanhao; Mandal, Krishna C.; McGuire, John A.; Lai, Chih Wei

    2016-09-01

    We report optical second-harmonic generation (SHG) in reflection from GaSe crystals of 1 to more than 100 layers using a fundamental picosecond pulsed pump at 1.58 eV and a supercontinuum white light pulsed laser with energies ranging from 0.85 to 1.4 eV. The measured reflected SHG signal is maximal in samples of ˜20 layers, decreasing in thicker samples as a result of interference. The thickness- and frequency-dependence of the SHG response of samples thicker than ˜7 layers can be reproduced by a second-order optical susceptibility that is the same as in bulk samples. For samples ≲7 layers, the second-order optical susceptibility is reduced compared to that in thicker samples, which is attributed to the expected band-gap increase in mono- and few-layer GaSe.

  16. X-ray diffraction analysis of LiCu{sub 2}O{sub 2} crystals with additives of silver atoms

    SciTech Connect

    Sirotinkin, V. P. Bush, A. A.; Kamentsev, K. E.; Dau, H. S.; Yakovlev, K. A.; Tishchenko, E. A.

    2015-09-15

    Silver-containing LiCu{sub 2}O{sub 2} crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1-x)CuO · 20{sub x}AgNO{sub 3} · 20Li{sub 2}CO{sub 3} (0 ≤ x ≤ 0.5) mixture melt. According to the X-ray spectral and Rietveld X-ray diffraction data, the maximum amount of silver incorporated in the LiCu{sub 2}O{sub 2} structure is about 4 at % relative to the copper content. It was established that silver atoms occupy statistically crystallographic positions of lithium atoms. The incorporation of silver atoms is accompanied by a noticeable increase in parameter c of the LiCu{sub 2}O{sub 2} rhombic unit cell, a slight increase in parameter a, and a slight decrease in parameter b.

  17. Phase Engineering of 2D Tin Sulfides.

    PubMed

    Mutlu, Zafer; Wu, Ryan J; Wickramaratne, Darshana; Shahrezaei, Sina; Liu, Chueh; Temiz, Selcuk; Patalano, Andrew; Ozkan, Mihrimah; Lake, Roger K; Mkhoyan, K A; Ozkan, Cengiz S

    2016-06-01

    Tin sulfides can exist in a variety of phases and polytypes due to the different oxidation states of Sn. A subset of these phases and polytypes take the form of layered 2D structures that give rise to a wide host of electronic and optical properties. Hence, achieving control over the phase, polytype, and thickness of tin sulfides is necessary to utilize this wide range of properties exhibited by the compound. This study reports on phase-selective growth of both hexagonal tin (IV) sulfide SnS2 and orthorhombic tin (II) sulfide SnS crystals with diameters of over tens of microns on SiO2 substrates through atmospheric pressure vapor-phase method in a conventional horizontal quartz tube furnace with SnO2 and S powders as the source materials. Detailed characterization of each phase of tin sulfide crystals is performed using various microscopy and spectroscopy methods, and the results are corroborated by ab initio density functional theory calculations. PMID:27099950

  18. Phase Engineering of 2D Tin Sulfides.

    PubMed

    Mutlu, Zafer; Wu, Ryan J; Wickramaratne, Darshana; Shahrezaei, Sina; Liu, Chueh; Temiz, Selcuk; Patalano, Andrew; Ozkan, Mihrimah; Lake, Roger K; Mkhoyan, K A; Ozkan, Cengiz S

    2016-06-01

    Tin sulfides can exist in a variety of phases and polytypes due to the different oxidation states of Sn. A subset of these phases and polytypes take the form of layered 2D structures that give rise to a wide host of electronic and optical properties. Hence, achieving control over the phase, polytype, and thickness of tin sulfides is necessary to utilize this wide range of properties exhibited by the compound. This study reports on phase-selective growth of both hexagonal tin (IV) sulfide SnS2 and orthorhombic tin (II) sulfide SnS crystals with diameters of over tens of microns on SiO2 substrates through atmospheric pressure vapor-phase method in a conventional horizontal quartz tube furnace with SnO2 and S powders as the source materials. Detailed characterization of each phase of tin sulfide crystals is performed using various microscopy and spectroscopy methods, and the results are corroborated by ab initio density functional theory calculations.

  19. Writing of nonlinear optical Sm{sub 2}(MoO{sub 4}){sub 3} crystal lines at the surface of glass by samarium atom heat processing

    SciTech Connect

    Abe, M.; Benino, Y.; Fujiwara, T.; Komatsu, T.; Sato, R.

    2005-06-15

    Some glasses such as 21.25Sm{sub 2}O{sub 3}.63.75MoO{sub 3}.15B{sub 2}O{sub 3} (mol %) giving the formation of nonlinear optical Sm{sub 2}(MoO{sub 4}){sub 3} crystals through conventional crystallization in an electric furnace and through continuous-wave Nd: yttrium aluminum garnet (YAG) laser (wavelength: 1064 nm) irradiation (samarium atom heat processing) have been developed. It is proposed from x-ray diffraction analyses, micro-Raman-scattering spectra, and second-harmonic generation measurements that the crystal structure of Sm{sub 2}(MoO{sub 4}){sub 3} formed by the crystallization is the {beta}{sup '}-phase structure with an orthorhombic (noncentrosymmetric) symmetry. The lines consisting of nonlinear optical {beta}{sup '}-Sm{sub 2}(MoO{sub 4}){sub 3} crystals are written at the surface of glasses by YAG laser irradiation (laser power: P=0.4 W, laser scanning speed: S=1-10 {mu}m/s), and, in particular, homogeneous crystal lines are formed at the laser scanning speed of 1 {mu}m/s. Refractive index changes (not crystallization) are also induced by YAG laser irradiation of P=0.4 W and a high laser scanning speed of S=25 {mu}m/s. The crystallization mechanism in the laser-irradiated region has been proposed. The present study demonstrates that the samarium atom heat processing is a technique for the writing of rare earth containing optical nonlinear/ferroelectric crystal lines in glass.

  20. Polarizable Atomic Multipole X-Ray Refinement: Particle Mesh Ewald Electrostatics for Macromolecular Crystals.

    PubMed

    Schnieders, Michael J; Fenn, Timothy D; Pande, Vijay S

    2011-04-12

    Refinement of macromolecular models from X-ray crystallography experiments benefits from prior chemical knowledge at all resolutions. As the quality of the prior chemical knowledge from quantum or classical molecular physics improves, in principle so will resulting structural models. Due to limitations in computer performance and electrostatic algorithms, commonly used macromolecules X-ray crystallography refinement protocols have had limited support for rigorous molecular physics in the past. For example, electrostatics is often neglected in favor of nonbonded interactions based on a purely repulsive van der Waals potential. In this work we present advanced algorithms for desktop workstations that open the door to X-ray refinement of even the most challenging macromolecular data sets using state-of-the-art classical molecular physics. First we describe theory for particle mesh Ewald (PME) summation that consistently handles the symmetry of all 230 space groups, replicates of the unit cell such that the minimum image convention can be used with a real space cutoff of any size and the combination of space group symmetry with replicates. An implementation of symmetry accelerated PME for the polarizable atomic multipole optimized energetics for biomolecular applications (AMOEBA) force field is presented. Relative to a single CPU core performing calculations on a P1 unit cell, our AMOEBA engine called Force Field X (FFX) accelerates energy evaluations by more than a factor of 24 on an 8-core workstation with a Tesla GPU coprocessor for 30 structures that contain 240 000 atoms on average in the unit cell. The benefit of AMOEBA electrostatics evaluated with PME for macromolecular X-ray crystallography refinement is demonstrated via rerefinement of 10 crystallographic data sets that range in resolution from 1.7 to 4.5 Å. Beginning from structures obtained by local optimization without electrostatics, further optimization using AMOEBA with PME electrostatics improved

  1. Three complete turns of a 3(10)-helix at atomic resolution: the crystal structure of Z-(Aib)11-OtBu.

    PubMed

    Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos

    2003-01-01

    The crystal structure of the synthetic protected oligopeptide Z-(Aib)11-OtBu was determined by x-ray crystallography. The undecapeptide folds in a regular 3(10)-helix with nine consecutive 4 --> 1 hydrogen bonds. At present, this is the largest available structure of a homopeptide (including homopeptides consisting of standard amino acids) and also the longest observed regular 3(10)-helix at atomic resolution. Z-(Aib)11-OtBu crystallizes readily from hot ethanol-water mixture and is one of the crystals in which no solvent molecule is co-crystallized. In the crystal head-to-tail hydrogen bonded columns are formed in the [1 0 1] direction. Each helical column is surrounded by six others, whereby two are packed in parallel and four in antiparallel fashion. Helical columns are packed via apolar crystal contacts. The crystal structure of Z-(Aib)11-OtBu is compared with the crystal structures of Z-(Aib)10-OtBu and Z-(Aib)9-OtBu. The similarities and differences are analysed.

  2. Morphology Change of C60 Islands on Organic Crystals Observed by Atomic Force Microscopy.

    PubMed

    Freund, Sara; Hinaut, Antoine; Pawlak, Rémy; Liu, Shi-Xia; Decurtins, Silvio; Meyer, Ernst; Glatzel, Thilo

    2016-06-28

    Organic-organic heterojunctions are nowadays highly regarded materials for light-emitting diodes, field-effect transistors, and photovoltaic cells with the prospect of designing low-cost, flexible, and efficient electronic devices.1-3 However, the key parameter of optimized heterojunctions relies on the choice of the molecular compounds as well as on the morphology of the organic-organic interface,4 which thus requires fundamental studies. In this work, we investigated the deposition of C60 molecules at room temperature on an organic layer compound, the salt bis(benzylammonium)bis(oxalato)cupurate(II), by means of noncontact atomic force microscopy. Three-dimensional molecular islands of C60 having either triangular or hexagonal shapes are formed on the substrate following a "Volmer-Weber" type of growth. We demonstrate the dynamical reshaping of those C60 nanostructures under the local action of the AFM tip at room temperature. The dissipated energy is about 75 meV and can be interpreted as the activation energy required for this migration process.

  3. Morphology Change of C60 Islands on Organic Crystals Observed by Atomic Force Microscopy.

    PubMed

    Freund, Sara; Hinaut, Antoine; Pawlak, Rémy; Liu, Shi-Xia; Decurtins, Silvio; Meyer, Ernst; Glatzel, Thilo

    2016-06-28

    Organic-organic heterojunctions are nowadays highly regarded materials for light-emitting diodes, field-effect transistors, and photovoltaic cells with the prospect of designing low-cost, flexible, and efficient electronic devices.1-3 However, the key parameter of optimized heterojunctions relies on the choice of the molecular compounds as well as on the morphology of the organic-organic interface,4 which thus requires fundamental studies. In this work, we investigated the deposition of C60 molecules at room temperature on an organic layer compound, the salt bis(benzylammonium)bis(oxalato)cupurate(II), by means of noncontact atomic force microscopy. Three-dimensional molecular islands of C60 having either triangular or hexagonal shapes are formed on the substrate following a "Volmer-Weber" type of growth. We demonstrate the dynamical reshaping of those C60 nanostructures under the local action of the AFM tip at room temperature. The dissipated energy is about 75 meV and can be interpreted as the activation energy required for this migration process. PMID:27219352

  4. Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD

    SciTech Connect

    Zhao, Bin; Guo, Hua E-mail: hguo@unm.edu; Sun, Zhigang E-mail: hguo@unm.edu

    2014-10-21

    This work is concerned with the calculation of state-to-state S-matrix elements for four-atom reactions using a recently proposed method based on the quantum transition-state theory. In this approach, the S-matrix elements are computed from the thermal flux cross-correlation functions obtained in both the reactant and product arrangement channels. Since transition-state wave packets are propagated with only single arrangement channels, the bases/grids required are significantly smaller than those needed in state-to-state approaches based on a single set of scattering coordinates. Furthermore, the propagation of multiple transition-state wave packets can be carried out in parallel. This method is demonstrated for the H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD reactions (J = 0) and the reaction probabilities are in excellent agreement with benchmark results.

  5. Unparticle example in 2D.

    PubMed

    Georgi, Howard; Kats, Yevgeny

    2008-09-26

    We discuss what can be learned about unparticle physics by studying simple quantum field theories in one space and one time dimension. We argue that the exactly soluble 2D theory of a massless fermion coupled to a massive vector boson, the Sommerfield model, is an interesting analog of a Banks-Zaks model, approaching a free theory at high energies and a scale-invariant theory with nontrivial anomalous dimensions at low energies. We construct a toy standard model coupling to the fermions in the Sommerfield model and study how the transition from unparticle behavior at low energies to free particle behavior at high energies manifests itself in interactions with the toy standard model particles.

  6. Crystallization and heavy-atom derivatization of StHsp14.0, a small heat-shock protein from Sulfolobus tokodaii

    PubMed Central

    Hayashi, Takuro; Abe, Tetsuya; Takeda, Kazuki; Akiyama, Nobuhiko; Yohda, Masafumi; Miki, Kunio

    2009-01-01

    Small heat-shock proteins (sHsps) bind and stabilize proteins denatured by heat or other stresses in order to prevent unfavourable protein aggregation. StHsp14.0 is an sHsp found in the acidothermophilic archaeon Sulfolobus tokodaii. A variant of StHsp14.0 was crystallized by the sitting-drop vapour-diffusion method. The crystals diffracted X-rays to 1.85 Å resolution and belonged to space group P21212, with unit-cell parameters a = 40.4, b = 61.1, c = 96.1 Å. The V M value was estimated to be 2.1 Å3 Da−1, assuming the presence of two molecules in the asymmetric unit. Heavy-atom derivative crystals were prepared successfully by the cocrystallization method and are isomorphic to native crystals. PMID:19851008

  7. Enzymatic degradation of poly(L-lactide) film by proteinase K: quartz crystal microbalance and atomic force microscopy study.

    PubMed

    Yamashita, Koichi; Kikkawa, Yoshihiro; Kurokawa, Kenji; Doi, Yoshiharu

    2005-01-01

    Enzymatic degradation of the poly(L-lactide) (PLLA) amorphous film by proteinase K has been investigated by combination of the complementary techniques of quartz crystal microbalance and atomic force microscopy (AFM). The erosion rate increased with increasing enzyme concentrations and attained to be constant under the condition of [proteinase K] > 100 microg/mL. The amount of the enzyme molecules adsorbed to the film was quantitatively evaluated at various concentrations by AFM, and it revealed that the erosion rate is determined by the amount of adsorbed enzyme. Adsorption of proteinase K was irreversible despite lack of the binding domain, so that the enzyme molecules on the film surface could be observed directly by AFM. Transformation of the enzyme molecule caused by packing in high density on the surface was observed at higher enzyme concentrations. The "footprint" of the individual proteinase K molecule on the PLLA film after enzymatic degradation suggests that the enzyme moves on the surface to hydrolyze the film around it.

  8. Atomic resolution crystal structure of HV-BBI protease inhibitor from amphibian skin in complex with bovine trypsin.

    PubMed

    Grudnik, Przemyslaw; Debowski, Dawid; Legowska, Anna; Malicki, Stanislaw; Golik, Przemyslaw; Karna, Natalia; Rolka, Krzysztof; Dubin, Grzegorz

    2015-03-01

    Protease inhibitors of the Bowman-Birk (BBI) family are commonly found in plants and animals where they play a protective role against invading pathogens. Here, we report an atomic resolution (1Å) crystal structure of a peptide inhibitor isolated from a skin secretion of a Chinese bamboo odorous frog Huia versabilis (HV-BBI) in complex with trypsin. HV-BBI shares significant similarities in sequence with a previously described inhibitor from a diskless-fingered odorous frog Odorrana graham (ORB). However, the latter is characterized by more than a 16,000 fold higher Ki against trypsin than HV-BBI. Comparative analysis of trypsin cocrystal structures of HV-BBI and ORB and additionally that of Sunflower Trypsin Inhibitor (SFTI-1) together with accessory information on the affinities of inhibitor variants allowed us to pinpoint the inhibitor moiety responsible for the observed large difference in activity and also to define the extent of modifications permissible within the common protease-binding loop scaffold of BBI inhibitors. We suggest that modifications outside of the inhibitory loop permit the evolution of specificity toward different enzymes characterized by trypsin-like specificity. PMID:25546528

  9. Surface-initiated dehydrogenative polymerization of monolignols: a quartz crystal microbalance with dissipation monitoring and atomic force microscopy study.

    PubMed

    Wang, Chao; Qian, Chen; Roman, Maren; Glasser, Wolfgang G; Esker, Alan R

    2013-11-11

    This work highlights a real-time and label-free method to monitor the dehydrogenative polymerization of monolignols initiated by horseradish peroxidase (HRP) physically immobilized on surfaces using a quartz crystal microbalance with dissipation monitoring (QCM-D). The dehydrogenative polymer (DHP) films are expected to provide good model substrates for studying ligninolytic enzymes. The HRP was adsorbed onto gold or silica surfaces or onto and within porous desulfated nanocrystalline cellulose films from an aqueous solution. Surface-immobilized HRP retained its activity and selectivity for monolignols as coniferyl and p-coumaryl alcohol underwent dehydrogenative polymerization in the presence of hydrogen peroxide, whereas sinapyl alcohol polymerization required the addition of a nucleophile. The morphologies of the DHP layers on the surfaces were investigated via atomic force microscopy (AFM). Data from QCM-D and AFM showed that the surface-immobilized HRP-initiated dehydrogenative polymerization of monolignols was greatly affected by the support surface, monolignol concentration, hydrogen peroxide concentration, and temperature.

  10. Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

    SciTech Connect

    Watanabe, T; Manz, TA; Sholl, DS

    2011-03-24

    Molecular simulations have become an important complement to experiments for studying gas adsorption and separation in crystalline nanoporous materials. Conventionally, these simulations use force fields that model adsorbate-pore interactions by assigning point charges to the atoms of the adsorbent. The assignment of framework charges always introduces ambiguity because there are many different choices for defining point charges, even when the true electron density of a material is known. We show how to completely avoid such ambiguity by using the electrostatic potential energy surface (EPES) calculated from plane wave density functional theory (DFT). We illustrate this approach by simulating CO(2) adsorption in four metal-organic frameworks (MOFs): IRMOF-1, ZIE-8, ZIE-90, and Zn(nicotinate)(2). The resulting CO(2) adsorption isotherms are insensitive to the exchange-correlation functional used in the DFT calculation of the EPES but are sensitive to changes in the crystal structure and lattice parameters. Isotherms computed from the DFT EPES are compared to those computed from several point charge models. This comparison makes possible, for the first time, an unbiased assessment of the accuracy of these point charge models for describing adsorption in MOFs. We find an unusually high Henry's constant (109 mmol/g.bar) and intermediate isosteric heat of adsorption (34.9 kJ/mol) for Zn(nicotinate)(2), which makes it a potentially attractive mateiial for CO(2) adsorption applications.

  11. Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

    SciTech Connect

    Watanabe, Taku; Manz, Thomas A.; Sholl, David S.

    2011-02-28

    Molecular simulations have become an important complement to experiments for studying gas adsorption and separation in crystalline nanoporous materials. Conventionally, these simulations use force fields that model adsorbate-pore interactions by assigning point charges to the atoms of the adsorbent. The assignment of framework charges always introduces ambiguity because there are many different choices for defining point charges, even when the true electron density of a material is known. We show how to completely avoid such ambiguity by using the electrostatic potential energy surface (EPES) calculated from plane wave density functional theory (DFT). We illustrate this approach by simulating CO2 adsorption in four metal-organic frameworks (MOFs): IRMOF-1, ZIF-8, ZIF-90, and Zn(nicotinate)2. The resulting CO2 adsorption isotherms are insensitive to the exchange-correlation functional used in the DFT calculation of the EPES but are sensitive to changes in the crystal structure and lattice parameters. Isotherms computed from the DFT EPES are compared to those computed from several point charge models. This comparison makes possible, for the first time, an unbiased assessment of the accuracy of these point charge models for describing adsorption in MOFs. We find an unusually high Henry’s constant (109 mmol/g·bar) and intermediate isosteric heat of adsorption (34.9 kJ/mol) for Zn(nicotinate)2, which makes it a potentially attractive material for CO2 adsorption applications.

  12. Effect of the accumulation of excess Ni atoms in the crystal structure of the intermetallic semiconductor n-ZrNiSn

    SciTech Connect

    Romaka, V. A.; Rogl, P.; Romaka, V. V.; Stadnyk, Yu. V.; Hlil, E. K.; Krajovskii, V. Ya.; Horyn, A. M.

    2013-07-15

    The crystal structure, electron density distribution, and energy, kinetic, and magnetic properties of the n-ZrNiSn intermetallic semiconductor heavily doped with a Ni impurity are investigated. The effect of the accumulation of an excess number of Ni{sub 1+x} atoms in tetrahedral interstices of the crystal structure of the semiconductor is found and the donor nature of such structural defects that change the properties of the semiconductor is established. The results obtained are discussed within the Shklovskii-Efros model of a heavily doped and strongly compensated semiconductor.

  13. Local Probes of Strain Texture and Individual Atomic Dopant Sites in Monolayer MoS2

    NASA Astrophysics Data System (ADS)

    Fragapane, Alex H.; Contryman, Alex W.; Li, Hong; Qian, Xiaofeng; Ardakani, Sina Moeini; Gong, Yongji; Wang, Xingli; Weisse, Jeffrey M.; Lee, Chi Hwan; Zhao, Jiheng; Ajayan, Pulickel M.; Li, Ju; Zheng, Xiaolin; Manoharan, Hari C.

    The 2D semiconductor MoS2 is an optically active material uniquely responsive to local perturbations. As an atomically thin membrane with exceptional strength, it can embed wide band gap variations overlapping the visible light spectrum when subjected to biaxial strain, where the modified electronic potential emanating from point-induced tensile strain perturbations mimics the Coulomb potential in a mesoscopic atom. We have realized this ``artificial atom'' concept via monolayer nanoindentation, and demonstrate that a synthetic superlattice of these building blocks forms an optoelectronic crystal capable of broadband light absorption and efficient funneling of photogenerated excitons to points of maximum strain at the artificial-atom nuclei. We also investigate the effects of individual atomic dopant sites through STM/STS, and visualize the atomic-scale local band structure changes. The modification of 2D semiconductors through methods such as strain texturing and doping connects to applications in next generation optoelectronics and photovoltaics.

  14. Two-dimensional polyaniline (C3N) from carbonized organic single crystals in solid state.

    PubMed

    Mahmood, Javeed; Lee, Eun Kwang; Jung, Minbok; Shin, Dongbin; Choi, Hyun-Jung; Seo, Jeong-Min; Jung, Sun-Min; Kim, Dongwook; Li, Feng; Lah, Myoung Soo; Park, Noejung; Shin, Hyung-Joon; Oh, Joon Hak; Baek, Jong-Beom

    2016-07-01

    The formation of 2D polyaniline (PANI) has attracted considerable interest due to its expected electronic and optoelectronic properties. Although PANI was discovered over 150 y ago, obtaining an atomically well-defined 2D PANI framework has been a longstanding challenge. Here, we describe the synthesis of 2D PANI via the direct pyrolysis of hexaaminobenzene trihydrochloride single crystals in solid state. The 2D PANI consists of three phenyl rings sharing six nitrogen atoms, and its structural unit has the empirical formula of C3N. The topological and electronic structures of the 2D PANI were revealed by scanning tunneling microscopy and scanning tunneling spectroscopy combined with a first-principle density functional theory calculation. The electronic properties of pristine 2D PANI films (undoped) showed ambipolar behaviors with a Dirac point of -37 V and an average conductivity of 0.72 S/cm. After doping with hydrochloric acid, the conductivity jumped to 1.41 × 10(3) S/cm, which is the highest value for doped PANI reported to date. Although the structure of 2D PANI is analogous to graphene, it contains uniformly distributed nitrogen atoms for multifunctionality; hence, we anticipate that 2D PANI has strong potential, from wet chemistry to device applications, beyond linear PANI and other 2D materials. PMID:27313207

  15. Two-dimensional polyaniline (C3N) from carbonized organic single crystals in solid state.

    PubMed

    Mahmood, Javeed; Lee, Eun Kwang; Jung, Minbok; Shin, Dongbin; Choi, Hyun-Jung; Seo, Jeong-Min; Jung, Sun-Min; Kim, Dongwook; Li, Feng; Lah, Myoung Soo; Park, Noejung; Shin, Hyung-Joon; Oh, Joon Hak; Baek, Jong-Beom

    2016-07-01

    The formation of 2D polyaniline (PANI) has attracted considerable interest due to its expected electronic and optoelectronic properties. Although PANI was discovered over 150 y ago, obtaining an atomically well-defined 2D PANI framework has been a longstanding challenge. Here, we describe the synthesis of 2D PANI via the direct pyrolysis of hexaaminobenzene trihydrochloride single crystals in solid state. The 2D PANI consists of three phenyl rings sharing six nitrogen atoms, and its structural unit has the empirical formula of C3N. The topological and electronic structures of the 2D PANI were revealed by scanning tunneling microscopy and scanning tunneling spectroscopy combined with a first-principle density functional theory calculation. The electronic properties of pristine 2D PANI films (undoped) showed ambipolar behaviors with a Dirac point of -37 V and an average conductivity of 0.72 S/cm. After doping with hydrochloric acid, the conductivity jumped to 1.41 × 10(3) S/cm, which is the highest value for doped PANI reported to date. Although the structure of 2D PANI is analogous to graphene, it contains uniformly distributed nitrogen atoms for multifunctionality; hence, we anticipate that 2D PANI has strong potential, from wet chemistry to device applications, beyond linear PANI and other 2D materials.

  16. Basal-plane dislocations in bilayer graphene - Peculiarities in a quasi-2D material

    NASA Astrophysics Data System (ADS)

    Butz, Benjamin

    2015-03-01

    Dislocations represent one of the most fascinating and fundamental concepts in materials science. First and foremost, they are the main carriers of plastic deformation in crystalline materials. Furthermore, they can strongly alter the local electronic or optical properties of semiconductors and ionic crystals. In layered crystals like graphite dislocation movement is restricted to the basal plane. Thus, those basal-plane dislocations cannot escape enabling their confinement in between only two atomic layers of the material. So-called bilayer graphene is the thinnest imaginable quasi-2D crystal to explore the nature and behavior of dislocations under such extreme boundary conditions. Robust graphene membranes derived from epitaxial graphene on SiC provide an ideal platform for their investigation. The presentation will give an insight in the direct observation of basal-plane partial dislocations by transmission electron microscopy and their detailed investigation by diffraction contrast analysis and atomistic simulations. The investigation reveals striking size effects. First, the absence of stacking fault energy, a unique property of bilayer graphene, leads to a characteristic dislocation pattern, which corresponds to an alternating AB <--> BA change of the stacking order. Most importantly, our experiments in combination with atomistic simulations reveal a pronounced buckling of the bilayer graphene membrane, which directly results from accommodation of strain. In fact, the buckling completely changes the strain state of the bilayer graphene and is of key importance for its electronic/spin transport properties. Due to the high degree of disorder in our quasi-2D material it is one of the very few examples for a perfect linear magnetoresistance, i.e. the linear dependency of the in-plane electrical resistance on a magnetic field applied perpendicular to the graphene sheet up to field strengths of more than 60 T. This research is financed by the German Research

  17. Modulation of Calcium Oxalate Crystallization by Proteins and Small Molecules Investigated by In Situ Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Qiu, R.; Orme, C.; Cody, A. M.; Wierzbicki, A.; Hoyer, J.; Nancollas, G.; de Yoreo, J.

    2002-12-01

    Understanding the physical mechanisms by which biological inhibitors control nucleation and growth of inorganic crystals is a major focus of biomineral research. Calcium oxalate monohydrate (COM), which plays a functional role in plant physiology, is also a source of pathogenesis in humans where it causes kidney stone disease. Although a great deal of research has been carried out on the modulation COM by proteins and small molecules, the basic mechanism has not yet been understood. However, because the proteins that play a role in COM growth have been identified and sequenced, COM provides an excellent model system for research into biomineral growth. In this study, in situ atomic force microscopy (AFM) was used to monitor the COM surface under controlled growth conditions both from pure solutions and those doped with citrate and osteopontin (OPN) in order to determine their effects on surface morphology and growth dynamics at the molecular level. As with other solution-grown crystals such as calcite, COM grows on complex dislocation hillocks. In pure solution, while growth on the (010) face is isotropic, hillocks on the (-101) face exhibit anisotropic step kinetics. Steps of [-10-1] and <120> orientation are clearly delineated with the [-10-1] being the fast growing direction. When citrate is added to the solution, both growth rate and morphology are drastically changed on (-101) face, especially along the [-10-1] direction. This results in isotropic disc-shaped hillocks a shape that is then reflected in the macroscopic growth habit. In contrast, no large growth changes were observed on the (010) facet. At the same time, molecular modeling predicts an excellent fit of the citrate ion into the (-101) plane and a poor fit to the (010) face. Here we propose a model that reconciles the step-specific interactions implied by the AFM results with the face-specific predictions of the calculations. Finally, we present the results of doping with aspartic acid as well as

  18. Flow transitions in a 2D directional solidification model

    NASA Technical Reports Server (NTRS)

    Larroude, Philippe; Ouazzani, Jalil; Alexander, J. Iwan D.

    1992-01-01

    Flow transitions in a Two Dimensional (2D) model of crystal growth were examined using the Bridgman-Stockbarger me thod. Using a pseudo-spectral Chebyshev collocation method, the governing equations yield solutions which exhibit a symmetry breaking flow tansition and oscillatory behavior indicative of a Hopf bifurcation at higher values of Ra. The results are discussed from fluid dynamic viewpoint, and broader implications for process models are also addressed.

  19. Line patterning of (Sr,Ba)Nb{sub 2}O{sub 6} crystals in borate glasses by transition metal atom heat processing

    SciTech Connect

    Sato, M.; Honma, T.; Benino, Y.; Komatsu, T.

    2007-09-15

    Some NiO-doped Bi{sub 2}O{sub 3},La{sub 2}O{sub 3}-SrO-BaO-Nb{sub 2}O{sub 5}-B{sub 2}O{sub 3} glasses giving the formation of strontium barium niobate Sr{sub 0.5}Ba{sub 0.5}Nb{sub 2}O{sub 6} (SBN) crystals with a tetragonal tungsten-bronze structure through conventional crystallization in an electric furnace have been developed, and SBN crystal lines have been patterned on the glass surface by heat-assisted (250-300 deg. C) laser irradiation and scanning of continuous-wave Nd:YAG laser (wavelength: 1064 nm). The surface morphology and the quality of SBN crystal lines are examined from measurements of confocal scanning laser micrographs and polarized micro-Raman scattering spectra. The surface morphology of SBN crystal lines changes from periodic bump structures to homogeneous structures, depending on laser scanning conditions. It is suggested that the line patterned at the laser irradiation condition of laser power P=1 W and of laser scanning speed S=1 {mu}m/s in 2NiO-4La{sub 2}O{sub 3}-16SrO-16BaO-32Nb{sub 2}O{sub 5}-30B{sub 2}O{sub 3} glass has a possibility of the orientation of SBN crystals along the laser scanning direction. The present study demonstrates that the transition metal atom heat processing (i.e., a combination of cw Nd:YAG laser and Ni{sup 2+} ions) is a novel technique for spatially selected crystallization of SBN crystals in glass. - Graphical abstract: This figure shows the polarization optical (a) and confocal scanning laser (b) micrographs for the sample obtained by heat-assisted (300 deg. C) Nd:YAG laser irradiation with a laser power of P=1 W and laser scanning speed of S=1 {mu}m/s in Glass C. The figure demonstrates that the transition metal atom heat processing (i.e., a combination of cw Nd:YAG laser and Ni{sup 2+} ions) is a novel technique for spatially selected crystallization of SBN crystals in glass.

  20. Revealing the preferred interlayer orientations and stackings of two-dimensional bilayer gallium selenide crystals.

    PubMed

    Li, Xufan; Basile, Leonardo; Yoon, Mina; Ma, Cheng; Puretzky, Alexander A; Lee, Jaekwang; Idrobo, Juan C; Chi, Miaofang; Rouleau, Christopher M; Geohegan, David B; Xiao, Kai

    2015-02-23

    Characterizing and controlling the interlayer orientations and stacking orders of two-dimensional (2D) bilayer crystals and van der Waals (vdW) heterostructures is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) crystals that result from different layer stackings provide an ideal platform to study the stacking configurations in 2D bilayer crystals. Through a controllable vapor-phase deposition method, bilayer GaSe crystals were selectively grown and their two preferred 0° or 60° interlayer rotations were investigated. The commensurate stacking configurations (AA' and AB stacking) in as-grown bilayer GaSe crystals are clearly observed at the atomic scale, and the Ga-terminated edge structure was identified using scanning transmission electron microscopy. Theoretical analysis reveals that the energies of the interlayer coupling are responsible for the preferred orientations among the bilayer GaSe crystals.

  1. Nuclear quadrupole spin-lattice relaxation in Bi{sub 4}Ge{sub 3}O{sub 12} single crystals doped with atoms of d or f elements. Crystal field effects in compounds exhibiting anomalous magnetic properties

    SciTech Connect

    Orlov, V. G. Sergeev, G. S.; Asaji, Tetsuo; Kravchenko, E. A.; Kargin, Yu. F.

    2010-02-15

    The nuclear quadrupole spin-lattice relaxation was studied in the range 4.2-300 K for single crystals of Bi{sub 4}Ge{sub 3}O{sub 12} doped with minor amounts (the tenth fractions of mol%) of paramagnetic atoms of Cr, Nd, and Gd. Unusual spin dynamic features were recently found for these crystals at room temperature: a dramatic (up to 8-fold) increase in the effective nuclear quadrupole spin-spin relaxation time T{sub 2}* occurred upon doping the pure Bi{sub 4}Ge{sub 3}O{sub 12} sample. Unlike T{sub 2}*, the effective spin-lattice relaxation time T{sub 1}* at room temperature differs insignificantly for both doped and pure samples. But at lower temperatures, the samples exhibit considerably different behavior of the spin-lattice relaxation with temperature, which is caused by different contributions to the relaxation process of the dopant paramagnetic atoms. The distinctive maximum in the temperature dependence of the spin-lattice relaxation time for the Nd-doped crystal is shown to result from the crystal electric field effects.

  2. Spin Hall effect and spin transport in graphene and 2D heterostructures

    NASA Astrophysics Data System (ADS)

    Oezyilmaz, Barbaros

    Semiconducting 2D materials offer new opportunities in both alternative technologies and fundamental discoveries by using the spin degree freedom of electrons. One of the main challenges in this field is to identify new materials which allow the control of spin currents by means of the electric field effect. This requires either a sizeable spin-orbit coupling strength or a sizeable bandgap or both. Unfortunately, pristine graphene has a negligibly small spin-orbit coupling strength. Recently we have addressed this problem in three distinct ways. First we have used chemical functionalization to introduce locally sp3 type bonding. Next we used metal ad-atoms to increase spin-orbit coupling via local enhancement of the spin-orbit coupling strength due to resonant scattering. Finally, I will show that the proximity of graphene on transition metal dichalcogenides can also lead to a significant enhancement of the spin-orbit coupling strength. I will complete my talk with a brief discussion on the possibility of all electrical spin injection into complementary 2D crystals such as WS2, MoS2 or black phosphorus. Membership Pending in the abstract Special Instructions field.

  3. 2D nanostructures for water purification: graphene and beyond.

    PubMed

    Dervin, Saoirse; Dionysiou, Dionysios D; Pillai, Suresh C

    2016-08-18

    Owing to their atomically thin structure, large surface area and mechanical strength, 2D nanoporous materials are considered to be suitable alternatives for existing desalination and water purification membrane materials. Recent progress in the development of nanoporous graphene based materials has generated enormous potential for water purification technologies. Progress in the development of nanoporous graphene and graphene oxide (GO) membranes, the mechanism of graphene molecular sieve action, structural design, hydrophilic nature, mechanical strength and antifouling properties and the principal challenges associated with nanopore generation are discussed in detail. Subsequently, the recent applications and performance of newly developed 2D materials such as 2D boron nitride (BN) nanosheets, graphyne, molybdenum disulfide (MoS2), tungsten chalcogenides (WS2) and titanium carbide (Ti3C2Tx) are highlighted. In addition, the challenges affecting 2D nanostructures for water purification are highlighted and their applications in the water purification industry are discussed. Though only a few 2D materials have been explored so far for water treatment applications, this emerging field of research is set to attract a great deal of attention in the near future.

  4. 2D nanostructures for water purification: graphene and beyond.

    PubMed

    Dervin, Saoirse; Dionysiou, Dionysios D; Pillai, Suresh C

    2016-08-18

    Owing to their atomically thin structure, large surface area and mechanical strength, 2D nanoporous materials are considered to be suitable alternatives for existing desalination and water purification membrane materials. Recent progress in the development of nanoporous graphene based materials has generated enormous potential for water purification technologies. Progress in the development of nanoporous graphene and graphene oxide (GO) membranes, the mechanism of graphene molecular sieve action, structural design, hydrophilic nature, mechanical strength and antifouling properties and the principal challenges associated with nanopore generation are discussed in detail. Subsequently, the recent applications and performance of newly developed 2D materials such as 2D boron nitride (BN) nanosheets, graphyne, molybdenum disulfide (MoS2), tungsten chalcogenides (WS2) and titanium carbide (Ti3C2Tx) are highlighted. In addition, the challenges affecting 2D nanostructures for water purification are highlighted and their applications in the water purification industry are discussed. Though only a few 2D materials have been explored so far for water treatment applications, this emerging field of research is set to attract a great deal of attention in the near future. PMID:27506268

  5. Formation of a ZnO{sub 2} layer on the surface of single crystal ZnO substrates with oxygen atoms by hydrogen peroxide treatment

    SciTech Connect

    Kashiwaba, Y.; Abe, T.; Nakagawa, A.; Niikura, I.; Kashiwaba, Y.; Daibo, M.; Fujiwara, T.; Osada, H.

    2013-03-21

    Formation of a ZnO{sub 2} layer by H{sub 2}O{sub 2} treatment for single crystal ZnO (0001) substrates was studied. X-ray diffraction (XRD) peaks of ZnO{sub 2} with a pyrite structure were observed in XRD 2{theta}-{omega} scan patterns of the O-face of single crystal ZnO (0001) substrates with H{sub 2}O{sub 2} treatment, but these peaks were not observed in patterns of the Zn-face of ZnO (0001) substrates with H{sub 2}O{sub 2} treatment. XRD {omega} scan patterns of the ZnO (0002) plane of the O-face of single crystal ZnO (0001) substrates were broadened at the tail of the pattern by H{sub 2}O{sub 2} treatment, but such broadening was not observed in that plane of the Zn-face. Grain structure of ZnO{sub 2} layers was clearly observed in atomic force microscopy (AFM) images for the O-face of ZnO (0001) substrates with H{sub 2}O{sub 2} treatment. Spectra of X-ray photoelectron spectroscopy (XPS) of the O-face of ZnO (0001) substrates with H{sub 2}O{sub 2} treatment showed a definite peak shift of the O 1s peak. It is thought that a pyrite structure of ZnO{sub 2} is easily formed around an O atom of the O-face of ZnO (0001) substrates. Results of XRD measurements, the AFM image, and XPS measurement of the H{sub 2}O{sub 2}-treated single crystal ZnO (1010) substrate that has oxygen atoms on the surface appeared to be the same as those of the O-face of ZnO (0001) substrates.

  6. Supramolecular complex formation and crystallization of isocitrate dehydrogenase from Thermus thermophilus HB8: preliminary studies with X-Ray crystallography and atomic force microscopy.

    PubMed

    Ishii, Noriyuki; Umemura, Kazuo; Miyazaki, Kentaro

    2008-09-01

    Atomic force microscopy (AFM) observation of a crystal surface of the thermostable isocitrate dehydrogenase (ICDH) from a thermophilic eubacterium, Thermus thermophilus HB8, suggested that the crystal consists of huge homo-complexed ellipsoidal bodies of the protein, with averaged long- and short-axis diameters of 18.6 nm and 10.9 nm respectively. Thick diamond-shaped crystals of about 0.4 mm on the longest axis were obtained by the vapor diffusion method from a solution of 100 mM sodium cacodylate, pH 6.6-8.4, containing 1.4 M sodium acetate as the precipitate, and diffracted X-rays at 3.7 A resolution. The crystals belonged to the monoclinic lattice type with space group C2 and had cell dimensions of a=495.5, b=189.2, c=336.2 A, and beta=126.4 degrees , indicating that an asymmetric unit contained more than 33 molecules with a molecular mass of 54.2 kDa. Calculations based on data obtained by the X-ray method showed good agreement with AFM observation. These results suggest the possibility that the residing T. thermophilus HB8 ICDH molecules are piled one on top another as a preformed supramolecular nano-architecture in the crystal lattice. The system appears suitable for further investigation using a bottom-up approach to the self-associated construction of nano-architectures with proteins.

  7. Crystal structure of 4-methyl-N-{(E)-meth-yl[(3aR,8aS)-2-oxo-3,3a,8,8a-tetra-hydro-2H-indeno-[1,2-d][1,3]oxazol-3-yl]-λ(4)-sulfanyl-idene}benzene-sulfonamide.

    PubMed

    Pereira, Patrícia A; Noll, Bruce C; Oliver, Allen G; Silveira, Gustavo P

    2015-12-01

    The formulation that the title compound, C18H18N2O4S2, adopts is a zwitterionic core with the charge separated to the sulfilimine S and N atoms and is supported by the two different S-N bond distances about the sulfinimine N atom [1.594 (2) and 1.631 (2) Å, respectively] that are typical for such bonds. The notably unusual bond is S-N(oxazolidinone) [1.692 (2) Å] that is longer than a typical S-N bond [1.603 (18) Å, Mogul analysis; Macrae et al. (2008 ▸). J. Appl. Cryst. 41, 466-470]. The bond-angle sum about sulfilimine sulfur (308.35°) reflects the trigonal-pyramidal geometry of this atom. Two of the angles are less than 100°. Despite the pyramidalization of this sulfur, there are no significant inter-molecular inter-actions, beyond usual van der Waals contacts, in the crystal packing. PMID:26870517

  8. Crystal structure of 4-methyl-N-{(E)-meth­yl[(3aR,8aS)-2-oxo-3,3a,8,8a-tetra­hydro-2H-indeno­[1,2-d][1,3]oxazol-3-yl]-λ4-sulfanyl­idene}benzene­sulfonamide

    PubMed Central

    Pereira, Patrícia A.; Noll, Bruce C.; Oliver, Allen G.; Silveira, Gustavo P.

    2015-01-01

    The formulation that the title compound, C18H18N2O4S2, adopts is a zwitterionic core with the charge separated to the sulfilimine S and N atoms and is supported by the two different S—N bond distances about the sulfinimine N atom [1.594 (2) and 1.631 (2) Å, respectively] that are typical for such bonds. The notably unusual bond is S—N(oxazolidinone) [1.692 (2) Å] that is longer than a typical S—N bond [1.603 (18) Å, Mogul analysis; Macrae et al. (2008 ▸). J. Appl. Cryst. 41, 466–470]. The bond-angle sum about sulfilimine sulfur (308.35°) reflects the trigonal–pyramidal geometry of this atom. Two of the angles are less than 100°. Despite the pyramidalization of this sulfur, there are no significant inter­molecular inter­actions, beyond usual van der Waals contacts, in the crystal packing. PMID:26870517

  9. Crystal structure of 4-methyl-N-{(E)-meth-yl[(3aR,8aS)-2-oxo-3,3a,8,8a-tetra-hydro-2H-indeno-[1,2-d][1,3]oxazol-3-yl]-λ(4)-sulfanyl-idene}benzene-sulfonamide.

    PubMed

    Pereira, Patrícia A; Noll, Bruce C; Oliver, Allen G; Silveira, Gustavo P

    2015-12-01

    The formulation that the title compound, C18H18N2O4S2, adopts is a zwitterionic core with the charge separated to the sulfilimine S and N atoms and is supported by the two different S-N bond distances about the sulfinimine N atom [1.594 (2) and 1.631 (2) Å, respectively] that are typical for such bonds. The notably unusual bond is S-N(oxazolidinone) [1.692 (2) Å] that is longer than a typical S-N bond [1.603 (18) Å, Mogul analysis; Macrae et al. (2008 ▸). J. Appl. Cryst. 41, 466-470]. The bond-angle sum about sulfilimine sulfur (308.35°) reflects the trigonal-pyramidal geometry of this atom. Two of the angles are less than 100°. Despite the pyramidalization of this sulfur, there are no significant inter-molecular inter-actions, beyond usual van der Waals contacts, in the crystal packing.

  10. The strength of heterogeneous volcanic rocks: A 2D approximation

    NASA Astrophysics Data System (ADS)

    Heap, Michael J.; Wadsworth, Fabian B.; Xu, Tao; Chen, Chong-feng; Tang, Chun'an

    2016-06-01

    Volcanic rocks typically contain heterogeneities in the form of crystals and pores. We investigate here the influence of such heterogeneity on the strength of volcanic rocks using an elastic damage mechanics model in which we numerically deform two-dimensional samples comprising low-strength elements representing crystals and zero-strength elements representing pores. These circular elements are stochastically generated so that there is no overlap in a medium representing the groundmass. Our modelling indicates that increasing the fraction of pores and/or crystals reduces the strength of volcanic rocks, and that increasing the pore fraction results in larger strength reductions than increasing the crystal fraction. The model also highlights an important weakening role for pore diameter, but finds that crystal diameter has a less significant influence for strength. To account for heterogeneity (pores and crystals), we propose an effective medium approach where we define an effective pore fraction ϕp‧ = Vp/(Vp + Vg) where Vp and Vg are the pore and groundmass fractions, respectively. Highly heterogeneous samples (containing high pore and/or crystal fractions) will therefore have high values of ϕp‧, and vice-versa. When we express our numerical samples (more than 200 simulations spanning a wide range of crystal and pore fractions) in terms of ϕp‧, we find that their strengths can be described by a single curve for a given pore diameter. To provide a predictive tool for the strength of heterogeneous volcanic rocks, we propose a modified version of 2D solution for the Sammis and Ashby (1986) pore-emanating crack model, a micromechanical model designed to estimate strength using microstructural attributes such as porosity, pore radius, and fracture toughness. The model, reformulated to include ϕp‧ (and therefore crystal fraction), captures the strength curves for our numerical simulations over a sample heterogeneity range relevant to volcanic systems. We find

  11. Observation by two-photon laser spectroscopy of the 4d{sup 10}5s {sup 2}S{sub 1/2}{yields}4d{sup 9}5s{sup 2} {sup 2}D{sub 5/2} clock transition in atomic silver

    SciTech Connect

    Badr, T.; Plimmer, M. D.; Juncar, P.; Himbert, M. E.; Louyer, Y.; Knight, D. J. E.

    2006-12-15

    We report the observation of the very narrow 4d{sup 10}5s {sup 2}S{sub 1/2}{yields}4d{sup 9}5s{sup 2} {sup 2}D{sub 5/2} transition in atomic silver. The frequencies of the hyperfine components in {sup 107}Ag and {sup 109}Ag have been measured using Doppler-free two-photon laser spectroscopy of a thermal beam and heterodyne calibration with respect to the a{sub 1} component of the 62P(4-5) line in molecular iodine near 661 nm. For the center of gravity of a mixture of natural abundance, we deduce the value 906 641 295.77(19) MHz. For the isotope shift, we obtain {nu}({sup 109}Ag)-{nu}({sup 107}Ag)=564.15(37) MHz, from which we deduce the frequency and isotope shift of the 4d{sup 10}5s {sup 2}S{sub 1/2}{yields}4d{sup 10}6p {sup 2}P{sub 3/2} transition at 206 nm.

  12. Revealing the preferred interlayer orientations and stackings of two-dimensional bilayer gallium selenide crystals

    SciTech Connect

    Li, Xufan; Basile Carrasco, Leonardo A.; Yoon, Mina; Ma, Cheng; Puretzky, Alexander A.; Lee, Jaekwang; Idrobo Tapia, Juan Carlos; Chi, Miaofang; Rouleau, Christopher M.; Geohegan, David B.; Xiao, Kai

    2015-01-21

    Characterizing and controlling the interlayer orientations and stacking order of bilayer two-dimensional (2D) crystals and van der Waals (vdW) heterostructure is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) that result from different layer stacking provide an ideal platform to study the stacking configurations in bilayer 2D crystals. Here, through a controllable vapor-phase deposition method we selectively grow bilayer GaSe crystals and investigate their two preferred 0° or 60° interlayer rotations. The commensurate stacking configurations (AA' and AB-stacking) in as-grown 2D bilayer GaSe crystals are clearly observed at the atomic scale and the Ga-terminated edge structure are identified for the first time by using atomic-resolution scanning transmission electron microscopy (STEM). Theoretical analysis of the interlayer coupling energetics vs. interlayer rotation angle reveals that the experimentally-observed orientations are energetically preferred among the bilayer GaSe crystal polytypes. Here, the combined experimental and theoretical characterization of the GaSe bilayers afforded by these growth studies provide a pathway to reveal the atomistic relationships in interlayer orientations responsible for the electronic and optical properties of bilayer 2D crystals and vdW heterostructures.

  13. Revealing the preferred interlayer orientations and stackings of two-dimensional bilayer gallium selenide crystals

    DOE PAGES

    Li, Xufan; Basile Carrasco, Leonardo A.; Yoon, Mina; Ma, Cheng; Puretzky, Alexander A.; Lee, Jaekwang; Idrobo Tapia, Juan Carlos; Chi, Miaofang; Rouleau, Christopher M.; Geohegan, David B.; et al

    2015-01-21

    Characterizing and controlling the interlayer orientations and stacking order of bilayer two-dimensional (2D) crystals and van der Waals (vdW) heterostructure is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) that result from different layer stacking provide an ideal platform to study the stacking configurations in bilayer 2D crystals. Here, through a controllable vapor-phase deposition method we selectively grow bilayer GaSe crystals and investigate their two preferred 0° or 60° interlayer rotations. The commensurate stacking configurations (AA' and AB-stacking) in as-grown 2D bilayer GaSe crystals are clearly observed at the atomic scale andmore » the Ga-terminated edge structure are identified for the first time by using atomic-resolution scanning transmission electron microscopy (STEM). Theoretical analysis of the interlayer coupling energetics vs. interlayer rotation angle reveals that the experimentally-observed orientations are energetically preferred among the bilayer GaSe crystal polytypes. Here, the combined experimental and theoretical characterization of the GaSe bilayers afforded by these growth studies provide a pathway to reveal the atomistic relationships in interlayer orientations responsible for the electronic and optical properties of bilayer 2D crystals and vdW heterostructures.« less

  14. Perspectives for spintronics in 2D materials

    NASA Astrophysics Data System (ADS)

    Han, Wei

    2016-03-01

    The past decade has been especially creative for spintronics since the (re)discovery of various two dimensional (2D) materials. Due to the unusual physical characteristics, 2D materials have provided new platforms to probe the spin interaction with other degrees of freedom for electrons, as well as to be used for novel spintronics applications. This review briefly presents the most important recent and ongoing research for spintronics in 2D materials.

  15. 2D Melting of Plasma Crystals: Equilibrium and Nonequilibrium Regimes

    SciTech Connect

    Nosenko, V.; Zhdanov, S. K.; Ivlev, A. V.; Knapek, C. A.; Morfill, G. E.

    2009-07-03

    Comprehensive experimental investigations of melting in two-dimensional complex plasmas were carried out. Different experiments were performed in steady and unsteady heating regimes. We demonstrate an Arrhenius dependence of the defect concentration on the kinetic temperature in steady-state experiments, and show the evidence of metastable quenching in unsteady experiments, where the defect concentration follows a power-law temperature scaling. In all experiments, independent indicators suggest a grain-boundary-induced melting scenario.

  16. Vertical 2D/3D Semiconductor Heterostructures Based on Epitaxial Molybdenum Disulfide and Gallium Nitride.

    PubMed

    Ruzmetov, Dmitry; Zhang, Kehao; Stan, Gheorghe; Kalanyan, Berc; Bhimanapati, Ganesh R; Eichfeld, Sarah M; Burke, Robert A; Shah, Pankaj B; O'Regan, Terrance P; Crowne, Frank J; Birdwell, A Glen; Robinson, Joshua A; Davydov, Albert V; Ivanov, Tony G

    2016-03-22

    When designing semiconductor heterostructures, it is expected that epitaxial alignment will facilitate low-defect interfaces and efficient vertical transport. Here, we report lattice-matched epitaxial growth of molybdenum disulfide (MoS2) directly on gallium nitride (GaN), resulting in high-quality, unstrained, single-layer MoS2 with strict registry to the GaN lattice. These results present a promising path toward the implementation of high-performance electronic devices based on 2D/3D vertical heterostructures, where each of the 3D and 2D semiconductors is both a template for subsequent epitaxial growth and an active component of the device. The MoS2 monolayer triangles average 1 μm along each side, with monolayer blankets (merged triangles) exhibiting properties similar to that of single-crystal MoS2 sheets. Photoluminescence, Raman, atomic force microscopy, and X-ray photoelectron spectroscopy analyses identified monolayer MoS2 with a prominent 20-fold enhancement of photoluminescence in the center regions of larger triangles. The MoS2/GaN structures are shown to electrically conduct in the out-of-plane direction, confirming the potential of directly synthesized 2D/3D semiconductor heterostructures for vertical current flow. Finally, we estimate a MoS2/GaN contact resistivity to be less than 4 Ω·cm(2) and current spreading in the MoS2 monolayer of approximately 1 μm in diameter. PMID:26866442

  17. Vertical 2D/3D Semiconductor Heterostructures Based on Epitaxial Molybdenum Disulfide and Gallium Nitride.

    PubMed

    Ruzmetov, Dmitry; Zhang, Kehao; Stan, Gheorghe; Kalanyan, Berc; Bhimanapati, Ganesh R; Eichfeld, Sarah M; Burke, Robert A; Shah, Pankaj B; O'Regan, Terrance P; Crowne, Frank J; Birdwell, A Glen; Robinson, Joshua A; Davydov, Albert V; Ivanov, Tony G

    2016-03-22

    When designing semiconductor heterostructures, it is expected that epitaxial alignment will facilitate low-defect interfaces and efficient vertical transport. Here, we report lattice-matched epitaxial growth of molybdenum disulfide (MoS2) directly on gallium nitride (GaN), resulting in high-quality, unstrained, single-layer MoS2 with strict registry to the GaN lattice. These results present a promising path toward the implementation of high-performance electronic devices based on 2D/3D vertical heterostructures, where each of the 3D and 2D semiconductors is both a template for subsequent epitaxial growth and an active component of the device. The MoS2 monolayer triangles average 1 μm along each side, with monolayer blankets (merged triangles) exhibiting properties similar to that of single-crystal MoS2 sheets. Photoluminescence, Raman, atomic force microscopy, and X-ray photoelectron spectroscopy analyses identified monolayer MoS2 with a prominent 20-fold enhancement of photoluminescence in the center regions of larger triangles. The MoS2/GaN structures are shown to electrically conduct in the out-of-plane direction, confirming the potential of directly synthesized 2D/3D semiconductor heterostructures for vertical current flow. Finally, we estimate a MoS2/GaN contact resistivity to be less than 4 Ω·cm(2) and current spreading in the MoS2 monolayer of approximately 1 μm in diameter.

  18. Crystallization Process of Protein Rv0731c from Mycobacterium Tuberculosis for a Successful Atomic Resolution Crystal Structure at 1.2 Angstrom

    SciTech Connect

    Zhu, Liang Cong

    2009-06-08

    Proteins are bio-macromolecules consisting of basic 20 amino acids and have distinct three-dimensional folds. They are essential parts of organisms and participate in every process within cells. Proteins are crucial for human life, and each protein within the body has a specific function, such as antibodies, contractile proteins, enzymes, hormonal proteins, structural proteins, storage proteins and transport proteins. Determining three-dimensional structure of a protein can help researchers discover the remarkable protein folding, binding site, conformation and etc, in order to understand well of protein interaction and aid for possible drug design. The research on protein structure by X-ray protein crystallography carried by Li-Wei Hung's research group in the Physical Bioscience Division at Lawrence Berkeley National Laboratory (LBNL) is focusing on protein crystallography. The research in this lab is in the process of from crystallizing the proteins to determining the three dimensional crystal structures of proteins. Most protein targets are selected from Mycobacterium Tuberculosis. TB (Tuberculosis) is a possible fatal infectious disease. By studying TB target protein can help discover antituberculer drugs, and find treatment for TB. The high-throughput mode of crystallization, crystal harvesting, crystal screening and data collection are applied to the research pipeline (Figure 1). The X-ray diffraction data by protein crystals can be processed and analyzed to result in a three dimensional representation of electron density, producing a detailed model of protein structure. Rv0731c is a conserved hypothetical protein with unknown function from Mycobacterium Tuberculosis. This paper is going to report the crystallization process and brief structure information of Rv0731c.

  19. Quantitative 2D liquid-state NMR.

    PubMed

    Giraudeau, Patrick

    2014-06-01

    Two-dimensional (2D) liquid-state NMR has a very high potential to simultaneously determine the absolute concentration of small molecules in complex mixtures, thanks to its capacity to separate overlapping resonances. However, it suffers from two main drawbacks that probably explain its relatively late development. First, the 2D NMR signal is strongly molecule-dependent and site-dependent; second, the long duration of 2D NMR experiments prevents its general use for high-throughput quantitative applications and affects its quantitative performance. Fortunately, the last 10 years has witnessed an increasing number of contributions where quantitative approaches based on 2D NMR were developed and applied to solve real analytical issues. This review aims at presenting these recent efforts to reach a high trueness and precision in quantitative measurements by 2D NMR. After highlighting the interest of 2D NMR for quantitative analysis, the different strategies to determine the absolute concentrations from 2D NMR spectra are described and illustrated by recent applications. The last part of the manuscript concerns the recent development of fast quantitative 2D NMR approaches, aiming at reducing the experiment duration while preserving - or even increasing - the analytical performance. We hope that this comprehensive review will help readers to apprehend the current landscape of quantitative 2D NMR, as well as the perspectives that may arise from it.

  20. Half-metallicity in 2D organometallic honeycomb frameworks

    NASA Astrophysics Data System (ADS)

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-01

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

  1. Half-metallicity in 2D organometallic honeycomb frameworks.

    PubMed

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-26

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule-CN-noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

  2. Half-metallicity in 2D organometallic honeycomb frameworks.

    PubMed

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-26

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule-CN-noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology. PMID:27541575

  3. A dead-zone free ⁴He atomic magnetometer with intensity-modulated linearly polarized light and a liquid crystal polarization rotator.

    PubMed

    Wu, T; Peng, X; Lin, Z; Guo, H

    2015-10-01

    We demonstrate an all-optical (4)He atomic magnetometer experimental scheme based on an original Bell-Bloom configuration. A single intensity-modulated linearly polarized laser beam is used both for generating spin polarization within a single (4)He vapor and probing the spin precessing under a static magnetic field. The transmitted light signal from the vapor is then phase-sensitively detected at the modulation frequency and its harmonics, which lead to the atomic magnetic resonance signals. Based on this structure, a liquid crystal is added in our magnetometer system and constitutes a polarization rotator. By controlling the voltage applied on the liquid crystal, the light linear polarization vector can be kept perpendicular with the ambient magnetic field direction, which in turn provides the maximum resonance signal amplitude. Moreover, the system exhibits a magnetic-field noise floor of about 2pT/√Hz, which is not degraded due to the presence of the liquid crystal and varying magnetic field direction. The experiment results prove that our method can eliminate the dead-zone effect, improve the system spatial isotropy, and thus be suitable in mobile applications.

  4. Correlated Electron Phenomena in 2D Materials

    NASA Astrophysics Data System (ADS)

    Lambert, Joseph G.

    In this thesis, I present experimental results on coherent electron phenomena in layered two-dimensional materials: single layer graphene and van der Waals coupled 2D TiSe2. Graphene is a two-dimensional single-atom thick sheet of carbon atoms first derived from bulk graphite by the mechanical exfoliation technique in 2004. Low-energy charge carriers in graphene behave like massless Dirac fermions, and their density can be easily tuned between electron-rich and hole-rich quasiparticles with electrostatic gating techniques. The sharp interfaces between regions of different carrier densities form barriers with selective transmission, making them behave as partially reflecting mirrors. When two of these interfaces are set at a separation distance within the phase coherence length of the carriers, they form an electronic version of a Fabry-Perot cavity. I present measurements and analysis of multiple Fabry-Perot modes in graphene with parallel electrodes spaced a few hundred nanometers apart. Transition metal dichalcogenide (TMD) TiSe2 is part of the family of materials that coined the term "materials beyond graphene". It contains van der Waals coupled trilayer stacks of Se-Ti-Se. Many TMD materials exhibit a host of interesting correlated electronic phases. In particular, TiSe2 exhibits chiral charge density waves (CDW) below TCDW ˜ 200 K. Upon doping with copper, the CDW state gets suppressed with Cu concentration, and CuxTiSe2 becomes superconducting with critical temperature of T c = 4.15 K. There is still much debate over the mechanisms governing the coexistence of the two correlated electronic phases---CDW and superconductivity. I will present some of the first conductance spectroscopy measurements of proximity coupled superconductor-CDW systems. Measurements reveal a proximity-induced critical current at the Nb-TiSe2 interfaces, suggesting pair correlations in the pure TiSe2. The results indicate that superconducting order is present concurrently with CDW in

  5. Crossover from 2D to 3D in a Weakly Interacting Fermi Gas

    SciTech Connect

    Dyke, P.; Kuhnle, E. D.; Hu, H.; Mark, M.; Hoinka, S.; Lingham, M.; Hannaford, P.; Vale, C. J.; Whitlock, S.

    2011-03-11

    We have studied the transition from two to three dimensions in a low temperature weakly interacting {sup 6}Li Fermi gas. Below a critical atom number N{sub 2D} only the lowest transverse vibrational state of a highly anisotropic oblate trapping potential is occupied and the gas is two dimensional. Above N{sub 2D} the Fermi gas enters the quasi-2D regime where shell structure associated with the filling of individual transverse oscillator states is apparent. This dimensional crossover is demonstrated through measurements of the cloud size and aspect ratio versus atom number.

  6. Rheological Properties of Quasi-2D Fluids in Microgravity

    NASA Technical Reports Server (NTRS)

    Stannarius, Ralf; Trittel, Torsten; Eremin, Alexey; Harth, Kirsten; Clark, Noel; Maclennan, Joseph; Glaser, Matthew; Park, Cheol; Hall, Nancy; Tin, Padetha

    2015-01-01

    In recent years, research on complex fluids and fluids in restricted geometries has attracted much attention in the scientific community. This can be attributed not only to the development of novel materials based on complex fluids but also to a variety of important physical phenomena which have barely been explored. One example is the behavior of membranes and thin fluid films, which can be described by two-dimensional (2D) rheology behavior that is quite different from 3D fluids. In this study, we have investigated the rheological properties of freely suspended films of a thermotropic liquid crystal in microgravity experiments. This model system mimics isotropic and anisotropic quasi 2D fluids [46]. We use inkjet printing technology to dispense small droplets (inclusions) onto the film surface. The motion of these inclusions provides information on the rheological properties of the films and allows the study of a variety of flow instabilities. Flat films have been investigated on a sub-orbital rocket flight and curved films (bubbles) have been studied in the ISS project OASIS. Microgravity is essential when the films are curved in order to avoid sedimentation. The experiments yield the mobility of the droplets in the films as well as the mutual mobility of pairs of particles. Experimental results will be presented for 2D-isotropic (smectic-A) and 2D-nematic (smectic-C) phases.

  7. Staring 2-D hadamard transform spectral imager

    DOEpatents

    Gentry, Stephen M.; Wehlburg, Christine M.; Wehlburg, Joseph C.; Smith, Mark W.; Smith, Jody L.

    2006-02-07

    A staring imaging system inputs a 2D spatial image containing multi-frequency spectral information. This image is encoded in one dimension of the image with a cyclic Hadamarid S-matrix. The resulting image is detecting with a spatial 2D detector; and a computer applies a Hadamard transform to recover the encoded image.

  8. Spin splitting in 2D monochalcogenide semiconductors

    PubMed Central

    Do, Dat T.; Mahanti, Subhendra D.; Lai, Chih Wei

    2015-01-01

    We report ab initio calculations of the spin splitting of the uppermost valence band (UVB) and the lowermost conduction band (LCB) in bulk and atomically thin GaS, GaSe, GaTe, and InSe. These layered monochalcogenides appear in four major polytypes depending on the stacking order, except for the monoclinic GaTe. Bulk and few-layer ε-and γ -type, and odd-number β-type GaS, GaSe, and InSe crystals are noncentrosymmetric. The spin splittings of the UVB and the LCB near the Γ-point in the Brillouin zone are finite, but still smaller than those in a zinc-blende semiconductor such as GaAs. On the other hand, the spin splitting is zero in centrosymmetric bulk and even-number few-layer β-type GaS, GaSe, and InSe, owing to the constraint of spatial inversion symmetry. By contrast, GaTe exhibits zero spin splitting because it is centrosymmetric down to a single layer. In these monochalcogenide semiconductors, the separation of the non-degenerate conduction and valence bands from adjacent bands results in the suppression of Elliot-Yafet spin relaxation mechanism. Therefore, the electron- and hole-spin relaxation times in these systems with zero or minimal spin splittings are expected to exceed those in GaAs when the D’yakonov-Perel’ spin relaxation mechanism is also suppressed. PMID:26596907

  9. Comparison of precursor infiltration into polymer thin films via atomic layer deposition and sequential vapor infiltration using in-situ quartz crystal microgravimetry

    SciTech Connect

    Padbury, Richard P.; Jur, Jesse S.

    2014-07-01

    Previous research exploring inorganic materials nucleation behavior on polymers via atomic layer deposition indicates the formation of hybrid organic–inorganic materials that form within the subsurface of the polymer. This has inspired adaptations to the process, such as sequential vapor infiltration, which enhances the diffusion of organometallic precursors into the subsurface of the polymer to promote the formation of a hybrid organic–inorganic coating. This work highlights the fundamental difference in mass uptake behavior between atomic layer deposition and sequential vapor infiltration using in-situ methods. In particular, in-situ quartz crystal microgravimetry is used to compare the mass uptake behavior of trimethyl aluminum in poly(butylene terephthalate) and polyamide-6 polymer thin films. The importance of trimethyl aluminum diffusion into the polymer subsurface and the subsequent chemical reactions with polymer functional groups are discussed.

  10. Interface adhesion between 2D materials and elastomers measured by buckle delamination

    NASA Astrophysics Data System (ADS)

    Brennan, Christopher; Lu, Nanshu

    2015-03-01

    A major application for 2D materials is creating electronic devices, including flexible and wearable devices. These applications require complicated fabrication processes where 2D materials are either mechanically exfoliated or grown via chemical vapor deposition and then transferred to a host substrate. Both processes require intimate knowledge of the interactions between the 2D material and the substrate to allow for a controllable transfer. Although adhesion between 2D materials and stiff substrates such as silicon and copper have been measured by bulge or peeling tests, adhesion between 2D materials and soft polymer substrates are hard to measure by conventional methods. Here we propose a simple way of measuring the adhesion between 2D materials and soft, stretchable elastomers using mature continuum mechanics equations. By creating buckle delamination in 2D atomic layers and measuring the buckle profile using an atomic force microscope, we can readily extract 2D-elastomer adhesion energy. Here we look at the adhesion of MoS2 and graphene to PDMS. The measured adhesion values are found insensitive to the applied strains in the substrate and are one order smaller than 2D-silicon oxide adhesion which is mainly attributed substrate surface roughness differences.

  11. Unique Domain Structure of Two-Dimensional α-Mo2C Superconducting Crystals.

    PubMed

    Liu, Zhibo; Xu, Chuan; Kang, Ning; Wang, Libin; Jiang, Yixiao; Du, Jiao; Liu, Ying; Ma, Xiu-Liang; Cheng, Hui-Ming; Ren, Wencai

    2016-07-13

    The properties of two-dimensional (2D) materials such as graphene and monolayer transition metal dichalcogenides are strongly influenced by domain boundaries. Ultrathin transition metal carbides are a class of newly emerging 2D materials that are superconducting and have many potential applications such as in electrochemical energy storage, catalysis, and thermoelectric energy conversion. However, little is known about their domain structure and the influence of domain boundaries on their properties. Here we use atomic-resolution scanning transmission electron microscopy combined with large-scale diffraction-filtered imaging to study the microstructure of chemical vapor deposited high-quality 2D α-Mo2C superconducting crystals of different regular shapes including triangles, rectangles, hexagons, octagons, nonagons, and dodecagons. The Mo atom sublattice in all these crystals has a uniform hexagonal closely packed arrangement without any boundaries. However, except for rectangular and octagonal crystals, the C atom sublattices are composed of three or six domains with rotational-symmetry and well-defined line-shaped domain boundaries because of the presence of three equivalent off-center directions of interstitial carbon atoms in Mo octahedra. We found that there is very small lattice shear strain across the domain boundary. In contrast to the single sharp transition observed in single-domain crystals, transport studies across domain boundaries show a broad resistive superconducting transition with two distinct transition processes due to the formation of localized phase slip events within the boundaries, indicating a significant influence of the boundary on 2D superconductivity. These findings provide new understandings on not only the microstructure of 2D transition metal carbides but also the intrinsic influence of domain boundaries on 2D superconductivity. PMID:27323935

  12. Unique Domain Structure of Two-Dimensional α-Mo2C Superconducting Crystals.

    PubMed

    Liu, Zhibo; Xu, Chuan; Kang, Ning; Wang, Libin; Jiang, Yixiao; Du, Jiao; Liu, Ying; Ma, Xiu-Liang; Cheng, Hui-Ming; Ren, Wencai

    2016-07-13

    The properties of two-dimensional (2D) materials such as graphene and monolayer transition metal dichalcogenides are strongly influenced by domain boundaries. Ultrathin transition metal carbides are a class of newly emerging 2D materials that are superconducting and have many potential applications such as in electrochemical energy storage, catalysis, and thermoelectric energy conversion. However, little is known about their domain structure and the influence of domain boundaries on their properties. Here we use atomic-resolution scanning transmission electron microscopy combined with large-scale diffraction-filtered imaging to study the microstructure of chemical vapor deposited high-quality 2D α-Mo2C superconducting crystals of different regular shapes including triangles, rectangles, hexagons, octagons, nonagons, and dodecagons. The Mo atom sublattice in all these crystals has a uniform hexagonal closely packed arrangement without any boundaries. However, except for rectangular and octagonal crystals, the C atom sublattices are composed of three or six domains with rotational-symmetry and well-defined line-shaped domain boundaries because of the presence of three equivalent off-center directions of interstitial carbon atoms in Mo octahedra. We found that there is very small lattice shear strain across the domain boundary. In contrast to the single sharp transition observed in single-domain crystals, transport studies across domain boundaries show a broad resistive superconducting transition with two distinct transition processes due to the formation of localized phase slip events within the boundaries, indicating a significant influence of the boundary on 2D superconductivity. These findings provide new understandings on not only the microstructure of 2D transition metal carbides but also the intrinsic influence of domain boundaries on 2D superconductivity.

  13. Coherent control of cooperative spontaneous emission from two identical three-level atoms in a photonic crystal

    NASA Astrophysics Data System (ADS)

    Woldeyohannes, Mesfin; Idehenre, Ighodalo; Hardin, Tyler

    2015-08-01

    The coherent control of cooperative spontaneous emission from two identical non-overlapping three-level atoms in the V-configuration located within a photonic band gap (PBG) material with two resonant frequencies near the upper band edge of the PBG and confined to a region small in comparison to their radiation wavelengths but still greater than their atomic sizes is investigated. The dependencies of cooperative effects in which a photon emitted by one atom is reabsorbed by the other atom on the inter-atomic separation, on the initial state of the two-atom system, on the strength of the driving control laser field, and on the detuning of the atomic resonant frequencies from the upper band edge frequency is analyzed so as to identify the conditions for which these cooperative effects are enhanced or inhibited. Cooperative effects between atoms are shown to be influenced more by the PBG than by the nature of the atomic transitions involved. Excited state populations as well as coherences between excited levels are expressed in terms of time-dependent amplitudes which are shown to satisfy coupled integro-differential equations for which analytic solutions are derived under special conditions. Unlike for the case of one atom in a PBG where the fractional non-zero steady state populations on the excited levels as well as the coherence between the excited levels are constants independent of time, in the case of two atoms in PBG these quantities continuously oscillate as a manifestation of beating due to the continuous exchange between the two atoms of the photon trapped by the PBG. The values of these quantities as well as the amplitudes and frequencies of their oscillations depend of the parameters of the system, providing different ways of manipulating the system. The general formalism presented here is shown to recapture the special results of investigations of similar systems in free space when the non-Markovian memory kernels of the PBG are replaced by delta

  14. Dynamic photorefractive self-amplified angular-multiplex 2-D optical beam-array generation

    NASA Technical Reports Server (NTRS)

    Zhou, Shaomin; Yeh, Pochi; Liu, Hua-Kuang

    1993-01-01

    A real-time 2-D angular-multiplex beam-array holographic storage and reconstruction technique using electrically-addressed spatial light modulators(E-SLM's) and photorefractive crystals is described. Using a liquid crystal television (LCTV) spatial light modulator (SLM) for beam steering and lithium niobate photorefractive crystal for holographic recording, experimental results of generating large and complicated arrays of laser beams with high diffraction efficiency and good uniformity are presented.

  15. Internal Photoemission Spectroscopy of 2-D Materials

    NASA Astrophysics Data System (ADS)

    Nguyen, Nhan; Li, Mingda; Vishwanath, Suresh; Yan, Rusen; Xiao, Shudong; Xing, Huili; Cheng, Guangjun; Hight Walker, Angela; Zhang, Qin

    Recent research has shown the great benefits of using 2-D materials in the tunnel field-effect transistor (TFET), which is considered a promising candidate for the beyond-CMOS technology. The on-state current of TFET can be enhanced by engineering the band alignment of different 2D-2D or 2D-3D heterostructures. Here we present the internal photoemission spectroscopy (IPE) approach to determine the band alignments of various 2-D materials, in particular SnSe2 and WSe2, which have been proposed for new TFET designs. The metal-oxide-2-D semiconductor test structures are fabricated and characterized by IPE, where the band offsets from the 2-D semiconductor to the oxide conduction band minimum are determined by the threshold of the cube root of IPE yields as a function of photon energy. In particular, we find that SnSe2 has a larger electron affinity than most semiconductors and can be combined with other semiconductors to form near broken-gap heterojunctions with low barrier heights which can produce a higher on-state current. The details of data analysis of IPE and the results from Raman spectroscopy and spectroscopic ellipsometry measurements will also be presented and discussed.

  16. 2D materials: to graphene and beyond.

    PubMed

    Mas-Ballesté, Rubén; Gómez-Navarro, Cristina; Gómez-Herrero, Julio; Zamora, Félix

    2011-01-01

    This review is an attempt to illustrate the different alternatives in the field of 2D materials. Graphene seems to be just the tip of the iceberg and we show how the discovery of alternative 2D materials is starting to show the rest of this iceberg. The review comprises the current state-of-the-art of the vast literature in concepts and methods already known for isolation and characterization of graphene, and rationalizes the quite disperse literature in other 2D materials such as metal oxides, hydroxides and chalcogenides, and metal-organic frameworks.

  17. Proposal for a hybrid 2D MOT/molasses configuration for potassium-41

    NASA Astrophysics Data System (ADS)

    Peterson, W. A.; Wrubel, J. P.

    2016-05-01

    We report a proposed design for a compact 2D MOT-optical molasses hybrid for potassium-41 atoms. Adding electromagnets to a previously-reported permanent-magnet based 2D MOT, we show it is possible to flatten the magnetic field at the trap's center, creating a region suitable for molasses. The remaining magnetic field at the fringes of the molasses provides a restoring force sufficient to keep the atoms trapped. This technique should reduce the rate of atom escape from the molasses and allow cooling times substantially longer than in a standard, un-trapped molasses. Research Corporation for Science Advancement, Cottrell College Science Award.

  18. Quantum Oscillations in an Interfacial 2D Electron Gas.

    SciTech Connect

    Zhang, Bingop; Lu, Ping; Liu, Henan; Lin, Jiao; Ye, Zhenyu; Jaime, Marcelo; Balakirev, Fedor F.; Yuan, Huiqiu; Wu, Huizhen; Pan, Wei; Zhang, Yong

    2016-01-01

    Recently, it has been predicted that topological crystalline insulators (TCIs) may exist in SnTe and Pb1-xSnxTe thin films [1]. To date, most studies on TCIs were carried out either in bulk crystals or thin films, and no research activity has been explored in heterostructures. We present here the results on electronic transport properties of the 2D electron gas (2DEG) realized at the interfaces of PbTe/ CdTe (111) heterostructures. Evidence of topological state in this interfacial 2DEG was observed.

  19. Effect of homolog doping on surface morphology and mass-loss rates from PETN crystals. Studies using atomic force microscope and thermo-gravimetric analysis

    DOE PAGES

    Bhattacharya, S. K.; Maiti, A; Gee, R. H.; Nunley, J.; Weeks, B. L.

    2012-08-28

    Pentaerythritol tetranitrate (PETN) is an important energetic material and its performance as a secondary explosive depends strongly on the density as well as flow porosity of powdered material, which in turn is governed by the size and surface properties of the PETN crystallite particles. Historically there has been evidence that the surface properties of PETN particles can be strongly influenced by the presence of homolog impurities of PETN, in particular, dipentaerythritol hexanitrate (diPEHN) and tripentaerythritol octanitrate (triPEON), although not many systematic studies characterizing such influence exist. In this work we employ thermogravimetric analysis (TGA) to measure mass-loss rates at elevatedmore » temperatures and show that doping with a small amount of diPEHN and triPEON can reduce the mass-loss rate from PETN single-crystal surfaces by as much as 35 % as compared to undoped crystals. Arrhenius plots of mass-loss rates as a function of temperature suggest that the reduction in evaporation is not due to the change in activation barrier of the molecular evaporation process, but perhaps due to the impedance to the receding motion of the steps by the immobile impurities on the surface. Removal of surface impurities through gentle washing with ethanol leads to enhanced mass-loss rate relative to pure PETN suggesting a roughened surface morphology. Some surface roughening in doped crystals is supported by Atomic force microscopy (AFM) images of growth layers that show evidences of growth layer stacking and rough edges. Furthermore, we find that a larger amount of impurity added to the original solution does not necessarily lead to a more highly doped crystal, which could perhaps be interpreted as PETN crystals being able to accommodate only up to a certain weight percent of homolog impurities.« less

  20. Effect of homolog doping on surface morphology and mass-loss rates from PETN crystals. Studies using atomic force microscope and thermo-gravimetric analysis

    SciTech Connect

    Bhattacharya, S. K.; Maiti, A; Gee, R. H.; Nunley, J.; Weeks, B. L.

    2012-08-28

    Pentaerythritol tetranitrate (PETN) is an important energetic material and its performance as a secondary explosive depends strongly on the density as well as flow porosity of powdered material, which in turn is governed by the size and surface properties of the PETN crystallite particles. Historically there has been evidence that the surface properties of PETN particles can be strongly influenced by the presence of homolog impurities of PETN, in particular, dipentaerythritol hexanitrate (diPEHN) and tripentaerythritol octanitrate (triPEON), although not many systematic studies characterizing such influence exist. In this work we employ thermogravimetric analysis (TGA) to measure mass-loss rates at elevated temperatures and show that doping with a small amount of diPEHN and triPEON can reduce the mass-loss rate from PETN single-crystal surfaces by as much as 35 % as compared to undoped crystals. Arrhenius plots of mass-loss rates as a function of temperature suggest that the reduction in evaporation is not due to the change in activation barrier of the molecular evaporation process, but perhaps due to the impedance to the receding motion of the steps by the immobile impurities on the surface. Removal of surface impurities through gentle washing with ethanol leads to enhanced mass-loss rate relative to pure PETN suggesting a roughened surface morphology. Some surface roughening in doped crystals is supported by Atomic force microscopy (AFM) images of growth layers that show evidences of growth layer stacking and rough edges. Furthermore, we find that a larger amount of impurity added to the original solution does not necessarily lead to a more highly doped crystal, which could perhaps be interpreted as PETN crystals being able to accommodate only up to a certain weight percent of homolog impurities.