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Sample records for der waals blockade

  1. Microwaves Probe Dipole Blockade and van der Waals Forces in a Cold Rydberg Gas

    NASA Astrophysics Data System (ADS)

    Teixeira, R. Celistrino; Hermann-Avigliano, C.; Nguyen, T. L.; Cantat-Moltrecht, T.; Raimond, J. M.; Haroche, S.; Gleyzes, S.; Brune, M.

    2015-07-01

    We show that microwave spectroscopy of a dense Rydberg gas trapped on a superconducting atom chip in the dipole blockade regime reveals directly the dipole-dipole many-body interaction energy spectrum. We use this method to investigate the expansion of the Rydberg cloud under the effect of repulsive van der Waals forces and the breakdown of the frozen gas approximation. This study opens a promising route for quantum simulation of many-body systems and quantum information transport in chains of strongly interacting Rydberg atoms.

  2. Van der Waals Interactions and Dipole Blockade in a Cold Rydberg Gas Probed by Microwave Spectroscopy

    NASA Astrophysics Data System (ADS)

    Nguyen, Thanh Long; Celistrino Teixeira, Raul; Hermann Avigliano, Carla; Cantat Moltrecht, Tigrane; Raimond, Jean Michel; Haroche, Serge; Gleyzes, Sebastiens; Brune, Michel

    2016-05-01

    Dipole-dipole interactions between Rydberg atoms are a flourishing tool for quantum information processing and for quantum simulation of complex many-body problems. Microwave spectroscopy of a dense Rydberg gas trapped close to a superconducting atom chip in the strong dipole blockade regime reveals directly the many-body atomic interaction spectrum. We present here a direct measurement of the interaction energy distribution in the strong dipole blockade regime, based on microwave spectroscopy. We first apply this method to the observation of the excitation dynamics of the Rydberg gas, conditioned by dipole-dipole interactions, in either the strong blockade regime or the so-called facilitation regime. We also observe with this method the atomic cloud expansion driven by the repulsive Van der Waals interaction after excitation. This measurement, in good agreement with Monte Carlo simulations of the excitation process and of the cloud dynamics, reveals the limits of the frozen gas approximation. This method can help investigate self-organization and dynamical phase transitions in Rydberg-atom based quantum simulators. This study thus opens a promising route for quantum simulation of many-body systems and quantum information transport in chains of strongly interacting Rydberg atom.

  3. van der Waals torque

    NASA Astrophysics Data System (ADS)

    Esquivel-Sirvent, Raul; Schatz, George

    2014-03-01

    The theory of generalized van der Waals forces by Lifshtz when applied to optically anisotropic media predicts the existence of a torque. In this work we present a theoretical calculation of the van der Waals torque for two systems. First we consider two isotropic parallel plates where the anisotropy is induced using an external magnetic field. The anisotropy will in turn induce a torque. As a case study we consider III-IV semiconductors such as InSb that can support magneto plasmons. The calculations of the torque are done in the Voigt configuration, that occurs when the magnetic field is parallel to the surface of the slabs. The change in the dielectric function as the magnetic field increases has the effect of decreasing the van der Waals force and increasing the torque. Thus, the external magnetic field is used to tune both the force and torque. The second example we present is the use of the torque in the non retarded regime to align arrays of nano particle slabs. The torque is calculated within Barash and Ginzburg formalism in the nonretarded limit, and is quantified by the introduction of a Hamaker torque constant. Calculations are conducted between anisotropic slabs of materials including BaTiO3 and arrays of Ag nano particles. Depending on the shape and arrangement of the Ag nano particles the effective dielectric function of the array can be tuned as to make it more or less anisotropic. We show how this torque can be used in self assembly of arrays of nano particles. ref. R. Esquivel-Sirvent, G. C. Schatz, Phys. Chem C, 117, 5492 (2013). partial support from DGAPA-UNAM.

  4. Imaging van der Waals Interactions.

    PubMed

    Han, Zhumin; Wei, Xinyuan; Xu, Chen; Chiang, Chi-Lun; Zhang, Yanxing; Wu, Ruqian; Ho, W

    2016-12-15

    The van der Waals interactions are responsible for a large diversity of structures and functions in chemistry, biology, and materials. Discussion of van der Waals interactions has focused on the attractive potential energy that varies as the inverse power of the distance between the two interacting partners. The origin of the attractive force is widely discussed as being due to the correlated fluctuations of electron charges that lead to instantaneous dipole-induced dipole attractions. Here, we use the inelastic tunneling probe to image the potential energy surface associated with the van der Waals interactions of xenon atoms.

  5. Van der Waals quintessence stars

    SciTech Connect

    Lobo, Francisco S. N.

    2007-01-15

    The van der Waals quintessence equation of state is an interesting scenario for describing the late universe, and seems to provide a solution to the puzzle of dark energy, without the presence of exotic fluids or modifications of the Friedmann equations. In this work, the construction of inhomogeneous compact spheres supported by a van der Waals equation of state is explored. These relativistic stellar configurations shall be denoted as van der Waals quintessence stars. Despite of the fact that, in a cosmological context, the van der Waals fluid is considered homogeneous, inhomogeneities may arise through gravitational instabilities. Thus, these solutions may possibly originate from density fluctuations in the cosmological background. Two specific classes of solutions, namely, gravastars and traversable wormholes are analyzed. Exact solutions are found, and their respective characteristics and physical properties are further explored.

  6. Twisted Van der Waals Systems

    NASA Astrophysics Data System (ADS)

    Gani, Satrio; Rossi, Enrico

    Van der Waals systems formed by two-dimensional (2D) crystals and nanostructures possess electronic properties that make them extremely interesting for basic science and for possible technological applications. By tuning the relative angle (the twist angle) between the layers, or nanostructures, forming the Van der Waals systems experimentalists have been able to control the stacking configuration of such systems. We study the dependence on the twist angle of the electronic properties of two classes of Van der Waals systems: double layers formed by two, one-atom thick, layers of a metal dichalcogenide such as molybdenum disulfide (MoS2), and graphene nanoribbons on a hexagonal boron nitride substrate. We present results that show how, for both classes of systems, the electronic properties can be strongly tuned via the twist angle. Work supported by ACS-PRF-53581-DNI5 and NSF-DMR-1455233.

  7. Five-body van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Han, Jianing

    2017-06-01

    We report on the five-body repulsive and attractive van der Waals interactions between the strongly dipole-dipole coupled Rydberg states. Compared to four-body van der Waals interactions, five-body van der Waals interactions show more energy levels and more potential wells caused by avoided crossings. This research bridges the few-body physics and many-body physics. Other disciplines, such as chemistry, biology, and medical fields, will also benefit from better understanding van der Waals interactions.

  8. Integrable extended van der Waals model

    NASA Astrophysics Data System (ADS)

    Giglio, Francesco; Landolfi, Giulio; Moro, Antonio

    2016-10-01

    Inspired by the recent developments in the study of the thermodynamics of van der Waals fluids via the theory of nonlinear conservation laws and the description of phase transitions in terms of classical (dissipative) shock waves, we propose a novel approach to the construction of multi-parameter generalisations of the van der Waals model. The theory of integrable nonlinear conservation laws still represents the inspiring framework. Starting from a macroscopic approach, a four parameter family of integrable extended van der Waals models is indeed constructed in such a way that the equation of state is a solution to an integrable nonlinear conservation law linearisable by a Cole-Hopf transformation. This family is further specified by the request that, in regime of high temperature, far from the critical region, the extended model reproduces asymptotically the standard van der Waals equation of state. We provide a detailed comparison of our extended model with two notable empirical models such as Peng-Robinson and Soave's modification of the Redlich-Kwong equations of state. We show that our extended van der Waals equation of state is compatible with both empirical models for a suitable choice of the free parameters and can be viewed as a master interpolating equation. The present approach also suggests that further generalisations can be obtained by including the class of dispersive and viscous-dispersive nonlinear conservation laws and could lead to a new type of thermodynamic phase transitions associated to nonclassical and dispersive shock waves.

  9. van der Waals radii of noble gases.

    PubMed

    Vogt, Jürgen; Alvarez, Santiago

    2014-09-02

    Consistent van der Waals radii are deduced for Ne-Xe, based on the noble gas···oxygen intermolecular distances found in gas phase structures. The set of radii proposed is shown to provide van der Waals distances for a wide variety of noble gas···element atom pairs that represent properly the distribution of distances both in the gas phase and in the solid state. Moreover, these radii show a smooth periodic trend down the group which is parallel to that shown by the halogens.

  10. Note on a van der Waals Gas.

    ERIC Educational Resources Information Center

    Bauman, Robert P.; Harrison, Joseph G.

    1996-01-01

    Discusses the difficulties with the standard model for introduction of attractive forces into the van der Waals equation. Presents an analysis in terms of force and time delays and an alternative analysis for more advanced students in terms of energy. (JRH)

  11. Thermal response in van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Naidu Gandi, Appala; Alshareef, Husam N.; Schwingenschlögl, Udo

    2017-01-01

    We solve numerically the Boltzmann transport equations of the phonons and electrons to understand the thermoelectric response in heterostructures of M2CO2 (M: Ti, Zr, Hf) MXenes with transition metal dichalcogenide monolayers. Low frequency optical phonons are found to occur as a consequence of the van der Waals bonding, contribute significantly to the thermal transport, and compensate for the reduced contributions of the acoustic phonons (increased scattering cross-sections in heterostructures), such that the thermal conductivities turn out to be similar to those of the bare MXenes. Our results indicate that the important superlattice design approach of thermoelectrics (to reduce the thermal conductivity) may be effective for two-dimensional van der Waals materials when used in conjunction with intercalation.

  12. Thermal response in van der Waals heterostructures.

    PubMed

    Gandi, Appala Naidu; Alshareef, Husam N; Schwingenschlögl, Udo

    2017-01-25

    We solve numerically the Boltzmann transport equations of the phonons and electrons to understand the thermoelectric response in heterostructures of M2CO2 (M: Ti, Zr, Hf) MXenes with transition metal dichalcogenide monolayers. Low frequency optical phonons are found to occur as a consequence of the van der Waals bonding, contribute significantly to the thermal transport, and compensate for the reduced contributions of the acoustic phonons (increased scattering cross-sections in heterostructures), such that the thermal conductivities turn out to be similar to those of the bare MXenes. Our results indicate that the important superlattice design approach of thermoelectrics (to reduce the thermal conductivity) may be effective for two-dimensional van der Waals materials when used in conjunction with intercalation.

  13. Superlubricity using repulsive van der Waals forces.

    PubMed

    Feiler, Adam A; Bergström, Lennart; Rutland, Mark W

    2008-03-18

    Using colloid probe atomic force microscopy, we show that if repulsive van der Waals forces exist between two surfaces prior to their contact then friction is essentially precluded and supersliding is achieved. The friction measurements presented here are of the same order as the lowest ever recorded friction coefficients in liquid, though they are achieved by a completely different approach. A gold sphere attached to an AFM cantilever is forced to interact with a smooth Teflon surface (templated on mica). In cyclohexane, a repulsive van der Waals force is observed that diverges at short separations. The friction coefficient associated with this system is on the order of 0.0003. When the refractive index of the liquid is changed, the force can be tuned from repulsive to attractive and adhesive. The friction coefficient increases as the Hamaker constant becomes more positive and the divergent repulsive force, which prevents solid-solid contact, gets switched off.

  14. Theory of coherent van der Waals matter.

    PubMed

    Kulić, Igor M; Kulić, Miodrag L

    2014-12-01

    We explain in depth the previously proposed theory of the coherent van der Waals (cvdW) interaction, the counterpart of van der Waals (vdW) force, emerging in spatially coherently fluctuating electromagnetic fields. We show that cvdW driven matter is dominated by many-body interactions, which are significantly stronger than those found in standard van der Waals (vdW) systems. Remarkably, the leading two- and three-body interactions are of the same order with respect to the distance (∝R(-6)), in contrast to the usually weak vdW three-body effects (∝R(-9)). From a microscopic theory we show that the anisotropic cvdW many-body interactions drive the formation of low-dimensional structures such as chains, membranes, and vesicles with very unusual, nonlocal properties. In particular, cvdW chains display a logarithmically growing stiffness with the chain length, while cvdW membranes have a bending modulus growing linearly with their size. We argue that the cvdW anisotropic many-body forces cause local cohesion but also a negative effective "surface tension." We conclude by deriving the equation of state for cvdW materials and propose experiments to test the theory, in particular the unusual three-body nature of cvdW.

  15. Theory of coherent van der Waals matter

    NASA Astrophysics Data System (ADS)

    Kulić, Igor M.; Kulić, Miodrag L.

    2014-12-01

    We explain in depth the previously proposed theory of the coherent van der Waals (cvdW) interaction, the counterpart of van der Waals (vdW) force, emerging in spatially coherently fluctuating electromagnetic fields. We show that cvdW driven matter is dominated by many-body interactions, which are significantly stronger than those found in standard van der Waals (vdW) systems. Remarkably, the leading two- and three-body interactions are of the same order with respect to the distance (∝R-6) , in contrast to the usually weak vdW three-body effects (∝R-9 ). From a microscopic theory we show that the anisotropic cvdW many-body interactions drive the formation of low-dimensional structures such as chains, membranes, and vesicles with very unusual, nonlocal properties. In particular, cvdW chains display a logarithmically growing stiffness with the chain length, while cvdW membranes have a bending modulus growing linearly with their size. We argue that the cvdW anisotropic many-body forces cause local cohesion but also a negative effective "surface tension." We conclude by deriving the equation of state for cvdW materials and propose experiments to test the theory, in particular the unusual three-body nature of cvdW.

  16. Devices and applications of van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Li, Chao; Zhou, Peng; Zhang, David Wei

    2017-03-01

    Van der Waals heterostructures, composed of individual two-dimensional material have been developing extremely fast. Synthesis of van der Waals heterostructures without the constraint of lattice matching and processing compatibility provides an ideal platform for fundamental research and new device exploitation. We review the approach of synthesis of van der Waals heterostructures, discuss the property of heterostructures and thoroughly illustrate the functional van der Waals heterostructures used in novel electronic and photoelectronic device. Project supported by the National Key Research and Development Program (No. 2016YFA0203900) and the National Natural Science Foundation of China (Nos. 61376093, 61622401).

  17. van der Waals Heterostructures Grown by MBE

    NASA Astrophysics Data System (ADS)

    Hinkle, Christopher

    In this work, we demonstrate the high-quality MBE heterostructure growth of various layered 2D materials by van der Waals epitaxy (VDWE). The coupling of different types of van der Waals materials including transition metal dichalcogenide thin films (e.g., WSe2, WTe2, HfSe2) , insulating hexagonal boron nitride (h-BN), and topological insulators (e.g., Bi2Se3) allows for the fabrication of novel electronic devices that take advantage of unique quantum confinement and spin-based characteristics. The relaxed lattice-matching criteria of van der Waals epitaxy has allowed for high-quality heterostructure growth with atomically abrupt interfaces, allowing us to couple these materials based primarily on their band alignment and electronic properties. We will discuss the impact of sample preparation, surface reactivity, and lattice mismatch of various substrates (sapphire, graphene, TMDs, Bi2Se3) on the growth mode and quality of the films and will discuss our studies of substrate temperature and flux rates on the resultant growth and grain size. Structural and chemical characterization was conducted via reflection high energy electron diffraction (RHEED, X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning tunneling microscopy/spectroscopy (STM/S), atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy. Experimentally determined band alignments have been determined and compared with first-principles calculations allowing the design of novel low-power logic and magnetic memory devices. Initial results from the electrical characterization of these grown thin films and some simple devices will also be presented. These VDWE grown layered 2D materials show significant potential for fabricating novel heterostructures with tunable band alignments and magnetic properties for a variety of nanoelectronic and optoelectronic applications.

  18. Interlayer Hybridization in van der Waals Heterostructures

    NASA Astrophysics Data System (ADS)

    Le, Nam; Tran, Huan; Woods, Lilia

    Van der Waals heterostructures composed of chemically inert dissimilar layers are of great interest for fundamental science and applications. The weak interplanar interactions and orbital overlap are expected to bring modifications to the constituent materials. By using first principles simulations, we investigate the properties of several heterostructures, including graphene/silicene, graphene/MoS2, and silicene/MoS2. The calculations reveal superlattice characteristic points in the Brillouin zone associated with the different stacking patterns. Band structures projected on each of the constituents show hybridization features related to specific orbital overlap for each heterostructure. Phonon dispersion spectra for the considered heterostructures are also investigated.

  19. Scaling laws for van der Waals interactions in nanostructured materials.

    PubMed

    Gobre, Vivekanand V; Tkatchenko, Alexandre

    2013-01-01

    Van der Waals interactions have a fundamental role in biology, physics and chemistry, in particular in the self-assembly and the ensuing function of nanostructured materials. Here we utilize an efficient microscopic method to demonstrate that van der Waals interactions in nanomaterials act at distances greater than typically assumed, and can be characterized by different scaling laws depending on the dimensionality and size of the system. Specifically, we study the behaviour of van der Waals interactions in single-layer and multilayer graphene, fullerenes of varying size, single-wall carbon nanotubes and graphene nanoribbons. As a function of nanostructure size, the van der Waals coefficients follow unusual trends for all of the considered systems, and deviate significantly from the conventionally employed pairwise-additive picture. We propose that the peculiar van der Waals interactions in nanostructured materials could be exploited to control their self-assembly.

  20. Direct synthesis of van der Waals solids.

    PubMed

    Lin, Yu-Chuan; Lu, Ning; Perea-Lopez, Nestor; Li, Jie; Lin, Zhong; Peng, Xin; Lee, Chia Hui; Sun, Ce; Calderin, Lazaro; Browning, Paul N; Bresnehan, Michael S; Kim, Moon J; Mayer, Theresa S; Terrones, Mauricio; Robinson, Joshua A

    2014-04-22

    The stacking of two-dimensional layered materials, such as semiconducting transition metal dichalcogenides (TMDs), insulating hexagonal boron nitride (hBN), and semimetallic graphene, has been theorized to produce tunable electronic and optoelectronic properties. Here we demonstrate the direct growth of MoS2, WSe2, and hBN on epitaxial graphene to form large-area van der Waals heterostructures. We reveal that the properties of the underlying graphene dictate properties of the heterostructures, where strain, wrinkling, and defects on the surface of graphene act as nucleation centers for lateral growth of the overlayer. Additionally, we show that the direct synthesis of TMDs on epitaxial graphene exhibits atomically sharp interfaces. Finally, we demonstrate that direct growth of MoS2 on epitaxial graphene can lead to a 10(3) improvement in photoresponse compared to MoS2 alone.

  1. Hyperdislocations in van der Waals Layered Materials.

    PubMed

    Ly, Thuc Hue; Zhao, Jiong; Keum, Dong Hoon; Deng, Qingming; Yu, Zhiyang; Lee, Young Hee

    2016-12-14

    Dislocations are one-dimensional line defects in three-dimensional crystals or periodic structures. It is common that the dislocation networks made of interactive dislocations be generated during plastic deformation. In van der Waals layered materials, the highly anisotropic nature facilitates the formation of such dislocation networks, which is critical for the friction or exfoliation behavior for these materials. By transmission electron microscopy analysis, we found the topological defects in such dislocation networks can be perfectly rationalized in the framework of traditional dislocation theory, which we applied the name "hyperdislocations". Due to the strong pinning effect of hyperdislocations, the state of exfoliation can be easily triggered by 1° twisting between two layers, which also explains the origin of disregistry and frictionlessness for all of the superlubricants that are widely used for friction reduction and wear protection.

  2. Isotope separation by photodissociation of Van der Waal's molecules

    DOEpatents

    Lee, Yuan T.

    1977-01-01

    A method of separating isotopes based on the dissociation of a Van der Waal's complex. A beam of molecules of a Van der Waal's complex containing, as one partner of the complex, a molecular species in which an element is present in a plurality of isotopes is subjected to radiation from a source tuned to a frequency which will selectively excite vibrational motion by a vibrational transition or through electronic transition of those complexed molecules of the molecular species which contain a desired isotope. Since the Van der Waal's binding energy is much smaller than the excitational energy of vibrational motion, the thus excited Van der Waal's complex dissociate into molecular components enriched in the desired isotope. The recoil velocity associated with vibrational to translational and rotational relaxation will send the separated molecules away from the beam whereupon the product enriched in the desired isotope can be separated from the constituents of the beam.

  3. Lifshitz theory of van der Waals pressure in dissipative media

    SciTech Connect

    Zheng Yi; Narayanaswamy, Arvind

    2011-04-15

    We derive a first-principles method of determining the van der Waals or Casimir pressure in a dissipative and dispersive planar multilayered system by calculating the Maxwell stress tensor in a fictitious layer of vacuum, that is eventually made to vanish, introduced in the structure. This is illustrated by calculating the van der Waals pressure in a thin film with dissipative properties embedded between two semi-infinite media.

  4. Modified Van der Waals equation and law of corresponding states

    NASA Astrophysics Data System (ADS)

    Zhong, Wei; Xiao, Changming; Zhu, Yongkai

    2017-04-01

    It is well known that the Van der Waals equation is a modification of the ideal gas law, yet it can be used to describe both gas and liquid, and some important messages can be obtained from this state equation. However, the Van der Waals equation is not a precise state equation, and it does not give a good description of the law of corresponding states. In this paper, we expand the Van der Waals equation into its Taylor's series form, and then modify the fourth order expansion by changing the constant Virial coefficients into their analogous ones. Via this way, a more precise result about the law of corresponding states has been obtained, and the law of corresponding states can then be expressed as: in terms of the reduced variables, all fluids should obey the same equation with the analogous Virial coefficients. In addition, the system of 3 He with quantum effects has also been taken into consideration with our modified Van der Waals equation, and it is found that, for a normal system without quantum effect, the modification on ideal gas law from the Van der Waals equation is more significant than the real case, however, for a system with quantum effect, this modification is less significant than the real case, thus a factor is introduced in this paper to weaken or strengthen the modification of the Van der Waals equation, respectively.

  5. Van der Waals Interactions in Aspirin

    NASA Astrophysics Data System (ADS)

    Reilly, Anthony; Tkatchenko, Alexandre

    2015-03-01

    The ability of molecules to yield multiple solid forms, or polymorphs, has significance for diverse applications ranging from drug design and food chemistry to nonlinear optics and hydrogen storage. In particular, aspirin has been used and studied for over a century, but has only recently been shown to have an additional polymorphic form, known as form II. Since the two observed solid forms of aspirin are degenerate in terms of lattice energy, kinetic effects have been suggested to determine the metastability of the less abundant form II. Here, first-principles calculations provide an alternative explanation based on free-energy differences at room temperature. The explicit consideration of many-body van der Waals interactions in the free energy demonstrates that the stability of the most abundant form of aspirin is due to a subtle coupling between collective electronic fluctuations and quantized lattice vibrations. In addition, a systematic analysis of the elastic properties of the two forms of aspirin rules out mechanical instability of form II as making it metastable.

  6. Van der Waals Interactions Involving Proteins

    NASA Technical Reports Server (NTRS)

    Roth, Charles M.; Neal, Brian L.; Lenhoff, Abraham M.

    1996-01-01

    Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or with surfaces, but because of the structural complexity of protein molecules, the magnitude of these effects is usually estimated based on idealized models of the molecular geometry, e.g., spheres or spheroids. The calculations reported here seek to account for both the geometric irregularity of protein molecules and the material properties of the interacting media. Whereas the latter are found to fall in the generally accepted range, the molecular shape is shown to cause the magnitudes of the interactions to differ significantly from those calculated using idealized models. with important consequences. First, the roughness of the molecular surface leads to much lower average interaction energies for both protein-protein and protein-surface cases relative to calculations in which the protein molecule is approximated as a sphere. These results indicate that a form of steric stabilization may be an important effect in protein solutions. Underlying this behavior is appreciable orientational dependence, one reflection of which is that molecules of complementary shape are found to exhibit very strong attractive dispersion interactions. Although this has been widely discussed previously in the context of molecular recognition processes, the broader implications of these phenomena may also be important at larger molecular separations, e.g., in the dynamics of aggregation, precipitation, and crystal growth.

  7. Van der Waals Force Assisted Heat Transfer

    NASA Astrophysics Data System (ADS)

    Sasihithlu, K.; Pendry, J. B.; Craster, R. V.

    2017-02-01

    Phonons (collective atomic vibrations in solids) are more effective in transporting heat than photons. This is the reason why the conduction mode of heat transport in nonmetals (mediated by phonons) is dominant compared to the radiation mode of heat transport (mediated by photons). However, since phonons are unable to traverse a vacuum gap (unlike photons), it is commonly believed that two bodies separated by a gap cannot exchange heat via phonons. Recently, a mechanism was proposed [J. B. Pendry, K. Sasihithlu, and R. V. Craster, Phys. Rev. B 94, 075414 (2016)] by which phonons can transport heat across a vacuum gap - through the Van der Waals interaction between two bodies with gap less than the wavelength of light. Such heat transfer mechanisms are highly relevant for heating (and cooling) of nanostructures; the heating of the flying heads in magnetic storage disks is a case in point. Here, the theoretical derivation for modelling phonon transmission is revisited and extended to the case of two bodies made of different materials separated by a vacuum gap. Magnitudes of phonon transmission, and hence the heat transfer, for commonly used materials in the micro- and nano-electromechanical industry are calculated and compared with the calculation of conduction heat transfer through air for small gaps as well as the heat transfer calculation due to photon exchange.

  8. Van der Waals Effects on semiconductor clusters.

    PubMed

    Li, Haisheng; Chen, Weiguang; Han, Xiaoyu; Li, Liben; Sun, Qiang; Guo, Zhengxiao; Jia, Yu

    2015-09-30

    Van der Waals (vdW) interactions play an important role on semiconductors in nanoscale. Here, we utilized first-principles calculations based on density functional theory to demonstrate the growth mode transition from prolate to multiunit configurations for Gen (n = 10-50) clusters. In agreement with the injected ion drift tube techniques that "clusters with n < 70 can be thought of as loosely bound assemblies of small strongly bound fragments (such as Ge7 and Ge10 )," we found these stable fragments are connected by Ge6 , Ge9 , or Ge10 unit (from bulk diamond), via strong covalent bonds. Our calculated cations usually fragment to Ge7 and Ge10 clusters, in accordance with the experiment results that the spectra Ge7 and Ge10 correspond to the mass abundance spectra. By controlling a germanium cluster with vdW interactions parameters in the program or not, we found that the vdW effects strengthen the covalent bond from different units more strikingly than that in a single unit. With more bonds between units than the threadlike structures, the multiunit structures have larger vdW energies, explaining why the isolated nanowires are harder to produce. © 2015 Wiley Periodicals, Inc.

  9. Van der Waals interactions involving proteins.

    PubMed Central

    Roth, C M; Neal, B L; Lenhoff, A M

    1996-01-01

    Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or with surfaces, but because of the structural complexity of protein molecules, the magnitude of these effects is usually estimated based on idealized models of the molecular geometry, e.g., spheres or spheroids. The calculations reported here seek to account for both the geometric irregularity of protein molecules and the material properties of the interacting media. Whereas the latter are found to fall in the generally accepted range, the molecular shape is shown to cause the magnitudes of the interactions to differ significantly from those calculated using idealized models, with important consequences. First, the roughness of the molecular surface leads to much lower average interaction energies for both protein-protein and protein-surface cases relative to calculations in which the protein molecule is approximated as a sphere. These results indicate that a form of steric stabilization may be an important effect in protein solutions. Underlying this behavior is appreciable orientational dependence, one reflection of which is that molecules of complementary shape are found to exhibit very strong attractive dispersion interactions. Although this has been widely discussed previously in the context of molecular recognition processes, the broader implications of these phenomena may also be important at larger molecular separations, e.g., in the dynamics of aggregation, precipitation, and crystal growth. Images FIGURE 3 PMID:8789115

  10. Modern theory of van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Dobson, John

    2014-03-01

    van der Waals (vdW, dispersion) interactions are important in diverse areas such as colloid, surface and nano science, cohesion of molecular crystals, and biomolecular science. They also provide competition in experiments to discover the fifth fundamental force.While vdW interactions have been understood in principle for a century, their quantitative first-principles prediction and modelling down to chemical contact separations have proven stubbornly difficult because the quantal many-electron problem is involved. After some brief historical material, the current state of the art will be discussed with particular reference to several approaches: pairwise additive, perturbative quantum chemical, vdW-DF, Lifshitz-like scattering, RPA-like, Adiabatic Connection Fluctuation Dissipation / Time Dependent DFT based etc.. A potentially useful classification will be introduced to aid in understanding the physical causes of departures from pairwise additivity, that is from the usual sum of C6R-6 contributions. These departures result in non-standard power law decays of nanostructure vdW interactions as a function of separation D, as well as surprising dependences of the attraction on the number, N, of atoms within each vdW-interacting fragment. Some further recent results on non-additivity will also be presented. Work supported by an Australian Research Council Discovery Grant.

  11. Materials perspective on Casimir and van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Woods, L. M.; Dalvit, D. A. R.; Tkatchenko, A.; Rodriguez-Lopez, P.; Rodriguez, A. W.; Podgornik, R.

    2016-10-01

    Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems. Such interactions are important not only for the fundamental science of materials behavior, but also for the design and improvement of micro- and nanostructured devices. In the past decade, many new materials have become available, which has stimulated the need for understanding their dispersive interactions. The field of van der Waals and Casimir forces has experienced an impetus in terms of developing novel theoretical and computational methods to provide new insights into related phenomena. The understanding of such forces has far reaching consequences as it bridges concepts in materials, atomic and molecular physics, condensed-matter physics, high-energy physics, chemistry, and biology. This review summarizes major breakthroughs and emphasizes the common origin of van der Waals and Casimir interactions. Progress related to novel ab initio modeling approaches and their application in various systems, interactions in materials with Dirac-like spectra, force manipulations through nontrivial boundary conditions, and applications of van der Waals forces in organic and biological matter are examined. The outlook of the review is to give the scientific community a materials perspective of van der Waals and Casimir phenomena and stimulate the development of experimental techniques and applications.

  12. Materials perspective on Casimir and van der Waals interactions

    SciTech Connect

    Woods, L. M.; Dalvit, D. A. R.; Tkatchenko, A.; Rodriguez-Lopez, P.; Rodriguez, A. W.; Podgornik, R.

    2016-11-02

    Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems. In such interactions these are important not only for the fundamental science of materials behavior, but also for the design and improvement of micro- and nanostructured devices. In the past decade, many new materials have become available, which has stimulated the need for understanding their dispersive interactions. The field of van der Waals and Casimir forces has experienced an impetus in terms of developing novel theoretical and computational methods to provide new insights into related phenomena. The understanding of such forces has far reaching consequences as it bridges concepts in materials, atomic and molecular physics, condensed-matter physics, high-energy physics, chemistry, and biology. Our review summarizes major breakthroughs and emphasizes the common origin of van der Waals and Casimir interactions. Progress related to novel ab initio modeling approaches and their application in various systems, interactions in materials with Dirac-like spectra, force manipulations through nontrivial boundary conditions, and applications of van der Waals forces in organic and biological matter are examined. Finally, the outlook of the review is to give the scientific community a materials perspective of van der Waals and Casimir phenomena and stimulate the development of experimental techniques and applications.

  13. Van der Waals interaction in uniaxial anisotropic media.

    PubMed

    Kornilovitch, Pavel E

    2013-01-23

    Van der Waals interactions between flat surfaces in uniaxial anisotropic media are investigated in the nonretarded limit. The main focus is the effect of nonzero tilt between the optical axis and the surface normal on the strength of the van der Waals attraction. General expressions for the van der Waals free energy are derived using the surface mode method and the transfer-matrix formalism. To facilitate numerical calculations a temperature-dependent three-band parameterization of the dielectric tensor of the liquid crystal 5CB is developed. A solid slab immersed in a liquid crystal experiences a van der Waals torque that aligns the surface normal relative to the optical axis of the medium. The preferred orientation is different for different materials. Two solid slabs in close proximity experience a van der Waals attraction that is strongest for homeotropic alignment of the intervening liquid crystal for all the materials studied. The results have implications for the stability of plate-like colloids in liquid crystal hosts.

  14. Evolutionary design of interfacial phase change van der Waals heterostructures.

    PubMed

    Kalikka, Janne; Zhou, Xilin; Behera, Jitendra; Nannicini, Giacomo; Simpson, Robert E

    2016-10-27

    We use an evolutionary algorithm to explore the design space of hexagonal Ge2Sb2Te5; a van der Waals layered two dimensional crystal heterostructure. The Ge2Sb2Te5 structure is more complicated than previously thought. Predominant features include layers of Ge3Sb2Te6 and Ge1Sb2Te4 two dimensional crystals that interact through Te-Te van der Waals bonds. Interestingly, (Ge/Sb)-Te-(Ge/Sb)-Te alternation is a common feature for the most stable structures of each generation's evolution. This emergent rule provides an important structural motif that must be included in the design of high performance Sb2Te3-GeTe van der Waals heterostructure superlattices with interfacial atomic switching capability. The structures predicted by the algorithm agree well with experimental measurements on highly oriented, and single crystal Ge2Sb2Te5 samples. By analysing the evolutionary algorithm optimised structures, we show that diffusive atomic switching is probable by Ge atoms undergoing a transition at the van der Waals interface from layers of Ge3Sb2Te6 to Ge1Sb2Te4 thus producing two blocks of Ge2Sb2Te5. Evolutionary methods present an efficient approach to explore the enormous multi-dimensional design parameter space of van der Waals bonded heterostructure superlattices.

  15. Materials perspective on Casimir and van der Waals interactions

    DOE PAGES

    Woods, L. M.; Dalvit, D. A. R.; Tkatchenko, A.; ...

    2016-11-02

    Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems. In such interactions these are important not only for the fundamental science of materials behavior, but also for the design and improvement of micro- and nanostructured devices. In the past decade, many new materials have become available, which has stimulated the need for understanding their dispersive interactions. The field of van der Waals and Casimir forces has experienced an impetus in terms of developing novel theoretical and computational methods to provide new insightsmore » into related phenomena. The understanding of such forces has far reaching consequences as it bridges concepts in materials, atomic and molecular physics, condensed-matter physics, high-energy physics, chemistry, and biology. Our review summarizes major breakthroughs and emphasizes the common origin of van der Waals and Casimir interactions. Progress related to novel ab initio modeling approaches and their application in various systems, interactions in materials with Dirac-like spectra, force manipulations through nontrivial boundary conditions, and applications of van der Waals forces in organic and biological matter are examined. Finally, the outlook of the review is to give the scientific community a materials perspective of van der Waals and Casimir phenomena and stimulate the development of experimental techniques and applications.« less

  16. A cartography of the van der Waals territories.

    PubMed

    Alvarez, Santiago

    2013-06-28

    The distribution of distances from atoms of a particular element E to a probe atom X (oxygen in most cases), both bonded and intermolecular non-bonded contacts, has been analyzed. In general, the distribution is characterized by a maximum at short E···X distances corresponding to chemical bonds, followed by a range of unpopulated distances--the van der Waals gap--and a second maximum at longer distances--the van der Waals peak--superimposed on a random distribution function that roughly follows a d(3) dependence. The analysis of more than five million interatomic "non-bonded" distances has led to the proposal of a consistent set of van der Waals radii for most naturally occurring elements, and its applicability to other element pairs has been tested for a set of more than three million data, all of them compared to over one million bond distances.

  17. The Economics of van der Waals Force Engineering

    NASA Astrophysics Data System (ADS)

    Pinto, Fabrizio

    2008-01-01

    As micro-electro-mechanical system (MEMS) fabrication continues on an ever-decreasing scale, new technological challenges must be successfully negotiated if Moore's Law is to be an even approximately valid model of the future of device miniaturization. Among the most significant obstacles is the existence of strong surface forces related to quantum mechanical van der Waals interatomic interactions, which rapidly diverge as the distance between any two neutral boundaries decreases. The van der Waals force is a contributing factor in several device failures and limitations, including, for instance, stiction and oscillator non-linearities. In the last decade, however, it has been conclusively shown that van der Waals forces are not just a MEMS limitation but can be engineered in both magnitude and sign so as to enable classes of proprietary inventions which either deliver novel capabilities or improve upon existing ones. The evolution of van der Waals force research from an almost exclusively theoretical field in quantum-electro-dynamics to an enabling nanotechnology discipline represents a useful example of the ongoing paradigm shift from government-centered to private-capital funded R&D in cutting-edge physics leading to potentially profitable products. In this paper, we discuss the reasons van der Waals force engineering may lead to the creation of thriving markets both in the short and medium terms by highlighting technical challenges that can be competitively addressed by this novel approach. We also discuss some notable obstacles to the cultural transformation of the academic research community required for the emergence of a functional van der Waals force engineering industry worldwide.

  18. Effective field theories for van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Brambilla, Nora; Shtabovenko, Vladyslav; Tarrús Castellà, Jaume; Vairo, Antonio

    2017-06-01

    Van der Waals interactions between two neutral but polarizable systems at a separation R much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular and condensed matter physics to strong interactions and gravity. In this paper, we reexamine the dispersive van der Waals interactions between two hydrogen atoms. The novelty of the analysis resides in the usage of nonrelativistic effective field theories of quantum electrodynamics. In this framework, the van der Waals potential acquires the meaning of a matching coefficient in an effective field theory, dubbed van der Waals effective field theory, suited to describe the low-energy dynamics of an atom pair. It may be computed systematically as a series in R times some typical atomic scale and in the fine-structure constant α . The van der Waals potential gets short-range contributions and radiative corrections, which we compute in dimensional regularization and renormalize here for the first time. Results are given in d space-time dimensions. One can distinguish among different regimes depending on the relative size between 1 /R and the typical atomic bound-state energy, which is of order m α2. Each regime is characterized by a specific hierarchy of scales and a corresponding tower of effective field theories. The short-distance regime is characterized by 1 /R ≫m α2 and the leading-order van der Waals potential is the London potential. We also compute next-to-next-to-next-to-leading-order corrections. In the long-distance regime we have 1 /R ≪m α2. In this regime, the van der Waals potential contains contact terms, which are parametrically larger than the Casimir-Polder potential that describes the potential at large distances. In the effective field theory, the Casimir-Polder potential counts as a next-to-next-to-next-to-leading-order effect. In the intermediate-distance regime, 1 /R ˜m α2, a significantly more complex

  19. Curves of growth for van der Waals broadened spectral lines

    NASA Technical Reports Server (NTRS)

    Park, C.

    1980-01-01

    Curves of growth are evaluated for a spectral line broadened by the van der Waals interactions during collisions. The growth of the equivalent widths of such lines is shown to be dependent on the product of the perturber density and the 6/10 power of the van der Waals potential coefficient. When the parameter is small, the widths grow as the 1/2 power of the optical depth as they do for the Voigt profile: but when the parameter is large, they grow as 2/3 power and, hence, faster than the Voigt profile. An approximate analytical expression for the computed growth characteristics is given.

  20. Cold Anisotropically Interacting van der Waals Molecule: TiHe.

    PubMed

    Quiros, Nancy; Tariq, Naima; Tscherbul, Timur V; Kłos, Jacek; Weinstein, Jonathan D

    2017-05-26

    We have used laser ablation and helium buffer-gas cooling to produce titanium-helium van der Waals molecules at cryogenic temperatures. The molecules were detected through laser-induced fluorescence spectroscopy. Ground-state Ti(a^{3}F_{2})-He binding energies were determined for the ground and first rotationally excited states from studying equilibrium thermodynamic properties, and found to agree well with theoretical calculations based on newly calculated ab initio Ti-He interaction potentials, opening up novel possibilities for studying the formation, dynamics, and nonuniversal chemistry of van der Waals clusters at low temperatures.

  1. Description of van der Waals interactions using transformation optics.

    PubMed

    Zhao, Rongkuo; Luo, Yu; Fernández-Domínguez, A I; Pendry, J B

    2013-07-19

    Exact calculation of the van der Waals interaction between closely spaced plasmonic nanoparticles is challenging due to the strong concentration of the electromagnetic fields that takes place at the nanometric gap between them. The technique of transformation optics, capable of mapping a small volume into any desired length scale, enables us to shed physical insight into the intricate behavior of electromagnetic fields in extremely small gaps. Using this theoretical tool, we obtain universal analytical expressions for the van der Waals interactions between spherical nanoparticles made of realistic metals at arbitrary separation.

  2. Cold Anisotropically Interacting van der Waals Molecule: TiHe

    NASA Astrophysics Data System (ADS)

    Quiros, Nancy; Tariq, Naima; Tscherbul, Timur V.; Kłos, Jacek; Weinstein, Jonathan D.

    2017-05-01

    We have used laser ablation and helium buffer-gas cooling to produce titanium-helium van der Waals molecules at cryogenic temperatures. The molecules were detected through laser-induced fluorescence spectroscopy. Ground-state Ti (a 3F2)-He binding energies were determined for the ground and first rotationally excited states from studying equilibrium thermodynamic properties, and found to agree well with theoretical calculations based on newly calculated ab initio Ti-He interaction potentials, opening up novel possibilities for studying the formation, dynamics, and nonuniversal chemistry of van der Waals clusters at low temperatures.

  3. Van der Waals forces in pNRQED

    SciTech Connect

    Shtabovenko, Vladyslav

    2016-01-22

    We report on the calculation of electromagnetic van der Waals forces [1] between two hydrogen atoms using non-relativistic effective field theories (EFTs) of QED for large and small momentum transfers with respect to the intrinsic energy scale of the hydrogen atom. Our results reproduce the well known London and Casimir-Polder forces.

  4. Statistical complexity, virial expansion, and van der Waals equation

    NASA Astrophysics Data System (ADS)

    Pennini, F.; Plastino, A.

    2016-09-01

    We investigate the notion of LMC statistical complexity with regards to a real gas and in terms of the second virial coefficient. The ensuing results are applied to the van der Waals equation. Interestingly enough, one finds a complexity-interpretation for the associated phase transition.

  5. Nonadiabatic corrections to the van der Waals potential

    NASA Technical Reports Server (NTRS)

    Au, C. K.

    1988-01-01

    Closed-form expressions are derived for the finite-mass nonadiabatic corrections to the van der Waals potential in the electric-dipole approximations in terms of London-analog two-center atomic spectral sums. The nonadiabatic corrections to all orders at threshold energy and also those with first-order energy dependence are given.

  6. Excited nucleon as a van der Waals system of partons

    SciTech Connect

    Jenkovszky, L. L.; Muskeyev, A. O. Yezhov, S. N.

    2012-06-15

    Saturation in deep inelastic scattering (DIS) and deeply virtual Compton scattering (DVCS) is associated with a phase transition between the partonic gas, typical of moderate x and Q{sup 2}, and partonic fluid appearing at increasing Q{sup 2} and decreasing Bjorken x. We suggest the van der Waals equation of state to describe properly this phase transition.

  7. Aqueous gating of van der Waals materials on bilayer nanopaper.

    PubMed

    Bao, Wenzhong; Fang, Zhiqiang; Wan, Jiayu; Dai, Jiaqi; Zhu, Hongli; Han, Xiaogang; Yang, Xiaofeng; Preston, Colin; Hu, Liangbing

    2014-10-28

    In this work, we report transistors made of van der Waals materials on a mesoporous paper with a smooth nanoscale surface. The aqueous transistor has a novel planar structure with source, drain, and gate electrodes on the same surface of the paper, while the mesoporous paper is used as an electrolyte reservoir. These transistors are enabled by an all-cellulose paper with nanofibrillated cellulose (NFC) on the top surface that leads to an excellent surface smoothness, while the rest of the microsized cellulose fibers can absorb electrolyte effectively. Based on two-dimensional van der Waals materials, including MoS2 and graphene, we demonstrate high-performance transistors with a large on-off ratio and low subthreshold swing. Such planar transistors with absorbed electrolyte gating can be used as sensors integrated with other components to form paper microfluidic systems. This study is significant for future paper-based electronics and biosensors.

  8. Discrete structure of van der Waals domains in globular proteins.

    PubMed

    Berezovsky, Igor N

    2003-03-01

    Most globular proteins are divisible by domains, distinct substructures of the globule. The notion of hierarchy of the domains was introduced earlier via van der Waals energy profiles that allow one to subdivide the proteins into domains (subdomains). The question remains open as to what is the possible structural connection of the energy profiles. The recent discovery of the loop-n-lock elements in the globular proteins suggests such a structural connection. A direct comparison of the segmentation by van der Waals energy criteria with the maps of the locked loops of nearly standard size reveals a striking correlation: domains in general appear to consist of one to several such loops. In addition, it was demonstrated that a variety of subdivisions of the same protein into domains is just a regrouping of the loop-n-lock elements.

  9. Accurate van der Waals coefficients from density functional theory

    PubMed Central

    Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn

    2012-01-01

    The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilities and van der Waals (vdW) coefficients of all orders from the electron density and static multipole polarizabilities of each atom or other spherical object, without empirical fitting. Our dynamic polarizabilities (dipole, quadrupole, octupole, etc.) are exact in the zero- and high-frequency limits, and exact at all frequencies for a metallic sphere of uniform density. Our theory predicts dynamic multipole polarizabilities in excellent agreement with more expensive many-body methods, and yields therefrom vdW coefficients C6, C8, C10 for atom pairs with a mean absolute relative error of only 3%. PMID:22205765

  10. Van der Waals density functional: An appropriate exchange functional

    NASA Astrophysics Data System (ADS)

    Cooper, Valentino R.

    2010-04-01

    In this Rapid Communication, an exchange functional which is compatible with the nonlocal Rutgers-Chalmers correlation functional [van der Waals density functional (vdW-DF)] is presented. This functional, when employed with vdW-DF, demonstrates remarkable improvements on intermolecular separation distances while further improving the accuracy of vdW-DF interaction energies. The key to the success of this three-parameter functional is its reduction in short-range exchange repulsion through matching to the gradient expansion approximation in the slowly varying/high-density limit while recovering the large reduced gradient, s , limit set in the revised Perdew-Burke-Ernzerhof (revPBE) exchange functional. This augmented exchange functional could be a solution to long-standing issues of vdW-DF lending to further applicability of density-functional theory to the study of relatively large, dispersion bound (van der Waals) complexes.

  11. Towards a more accurate van der Waals density functional

    NASA Astrophysics Data System (ADS)

    Hamada, Ikutaro

    2014-03-01

    The van der Waals density functional (vdW-DF) of Dion et al. [1] has attracted considerable attention, because the functional is able to describe intra- and intermolecular bondings with different natures, e.g., covalent and van der Waals bondings in a seamless fashion within the framework of density functional theory. However, the accuracy of the functional is yet to be improved for the applications to various systems. Here I propose an exchange functional for the second version of vdW-DF [2], which improves the accuracy of vdW-DF. The keys in the improved exchange are the matching to the gradient expansion approximation in the slowly varying limit and the large density gradient behavior set in Becke's exchange (B86b)[3]. Systematic study on gas phase molecules, solids, and molecular adsorption demonstrates the applicability of the proposed functional to a wide variety of materials.

  12. Poisson-Boltzmann Calculations: van der Waals or Molecular Surface?

    PubMed Central

    Pang, Xiaodong; Zhou, Huan-Xiang

    2012-01-01

    The Poisson-Boltzmann equation is widely used for modeling the electrostatics of biomolecules, but the calculation results are sensitive to the choice of the boundary between the low solute dielectric and the high solvent dielectric. The default choice for the dielectric boundary has been the molecular surface, but the use of the van der Waals surface has also been advocated. Here we review recent studies in which the two choices are tested against experimental results and explicit-solvent calculations. The assignment of the solvent high dielectric constant to interstitial voids in the solute is often used as a criticism against the van der Waals surface. However, this assignment may not be as unrealistic as previously thought, since hydrogen exchange and other NMR experiments have firmly established that all interior parts of proteins are transiently accessible to the solvent. PMID:23293674

  13. Poisson-Boltzmann Calculations: van der Waals or Molecular Surface?

    PubMed

    Pang, Xiaodong; Zhou, Huan-Xiang

    2013-01-01

    The Poisson-Boltzmann equation is widely used for modeling the electrostatics of biomolecules, but the calculation results are sensitive to the choice of the boundary between the low solute dielectric and the high solvent dielectric. The default choice for the dielectric boundary has been the molecular surface, but the use of the van der Waals surface has also been advocated. Here we review recent studies in which the two choices are tested against experimental results and explicit-solvent calculations. The assignment of the solvent high dielectric constant to interstitial voids in the solute is often used as a criticism against the van der Waals surface. However, this assignment may not be as unrealistic as previously thought, since hydrogen exchange and other NMR experiments have firmly established that all interior parts of proteins are transiently accessible to the solvent.

  14. Structure and dynamics of small van der Waals complexes

    SciTech Connect

    Loreau, J.

    2014-10-06

    We illustrate computational aspects of the calculation of the potential energy surfaces of small (up to five atoms) van der Waals complexes with high-level quantum chemistry techniques such as the CCSD(T) method with extended basis sets. We discuss the compromise between the required accuracy and the computational time. Further, we show how these potential energy surfaces can be fitted and used in dynamical calculations such as non-reactive inelastic scattering.

  15. Grippers Based on Opposing Van Der Waals Adhesive Pads

    NASA Technical Reports Server (NTRS)

    Parness, Aaron (Inventor); Kennedy, Brett A. (Inventor); Heverly, Matthew C (Inventor); Cutkosky, Mark R. (Inventor); Hawkes, Elliot Wright (Inventor)

    2016-01-01

    Novel gripping structures based on van der Waals adhesive forces are disclosed. Pads covered with fibers can be activated in pairs by opposite forces, thereby enabling control of the adhesive force in an ON or OFF state. Pads can be used in groups, each comprising a group of opposite pads. The adhesive structures enable anchoring forces that can resist adverse forces from different directions. The adhesive structures can be used to enable the operation of robots on surfaces of space vehicles.

  16. Dynamic changes of phase in a van der Waals fluid

    NASA Astrophysics Data System (ADS)

    Hagan, R.; Serrin, J.

    1984-03-01

    This paper gives sufficient conditions to guarantee the existence of a shock layer solution connecting two different equilibrium states in a van der Waals fluid. In particular, the equilibrium states can belong to two different phases of the fluid. The constitutive laws come from a modified Korteweg theory which is compatible with the Clausius Duhem inequality. The Clausius Duhem inequality in turn gives rise to a Liapunov function. The main mathematical tool is the LaSalle invariance principle.

  17. Nano Electronics on Atomically Controlled van der Waals Quantum Heterostructures

    DTIC Science & Technology

    2015-03-30

    ES) Columbia University 538 West 120th Street New York 10027 United States 8. PERFORMING ORGANIZATION REPORT NUMBER N/A 9...dimensional (2D) van der Waals (vdW) materials for the realization of novel quantum electronic states . We employed molecular beam epitaxy (MBE) combined with...transitions between retro intraband and specular interband Andreev reflections opens a new route for future experiments that could employ the gate

  18. Scaling Laws for van der Waals Interactions in Nanostructured Materials

    NASA Astrophysics Data System (ADS)

    Gobre, Vivekanand; Tkatchenko, Alexandre

    2014-03-01

    Van der Waals (vdW) forces originate from interactions between fluctuating multipoles in matter and play a significant role in the structure and stability of nanostructured materials. Many models used to describe vdW interactions in nanomaterials are based on a simple pairwise-additive approximation, neglecting the strong electrodynamic response effects caused by long-range fluctuations in matter. We develop and utilize an efficient microscopic method to demonstrate that vdW interactions in nanomaterials act at distances greater than typically assumed, and can be characterized by different scaling laws depending on the dimensionality and size of the system. Specifically, we study the behaviour of vdW interactions in single-layer and multilayer graphene, fullerenes of varying size, single-wall carbon nanotubes and graphene nanoribbons. As a function of nanostructure size, the van der Waals coefficients follow unusual trends for all of the considered systems, and deviate significantly from the conventionally employed pairwise-additive picture. We propose that the peculiar van der Waals interactions in nanostructured materials could be exploited to control their self-assembly.

  19. Application of diffusion Monte Carlo to materials dominated by van der Waals interactions

    SciTech Connect

    Benali, Anouar; Shulenburger, Luke; Romero, Nichols; Kim, Jeongnim; Von Lilienfeld, Anatole

    2014-01-01

    Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.

  20. Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

    DOE PAGES

    Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.; ...

    2014-06-12

    Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.

  1. Van der Waals interaction between two crossed carbon nanotubes.

    PubMed

    Zhbanov, Alexander I; Pogorelov, Evgeny G; Chang, Yia-Chung

    2010-10-26

    The analytical expressions for the van der Waals potential energy and force between two crossed carbon nanotubes are presented. The Lennard-Jones potential between pairs of carbon atoms and the smeared-out approximation suggested by L. A. Girifalco (J. Phys. Chem. 1992, 96, 858) were used. The exact formula is expressed in terms of rational and elliptical functions. The potential and force for carbon nanotubes were calculated. The uniform potential curves for single- and multiwall nanotubes were plotted. The equilibrium distance, maximal attractive force, and potential energy have been evaluated.

  2. Van der Waals phase transition in the framework of holography

    NASA Astrophysics Data System (ADS)

    Zeng, Xiao-Xiong; Li, Li-Fang

    2017-01-01

    Phase structure of the quintessence Reissner-Nordström-AdS black hole is probed by the nonlocal observables such as holographic entanglement entropy and two point correlation function. Our result shows that, as the case of the thermal entropy, both the observables exhibit the Van der Waals-like phase transition. To reinforce this conclusion, we further check the equal area law for the first order phase transition and critical exponent of the heat capacity for the second order phase transition. We also discuss the effect of the state parameter on the phase structure of the nonlocal observables.

  3. Spherical and hyperspherical harmonics representation of van der Waals aggregates

    NASA Astrophysics Data System (ADS)

    Lombardi, Andrea; Palazzetti, Federico; Aquilanti, Vincenzo; Grossi, Gaia; Albernaz, Alessandra F.; Barreto, Patricia R. P.; Cruz, Ana Claudia P. S.

    2016-12-01

    The representation of the potential energy surfaces of atom-molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim, the choice of a proper set of coordinates is a necessary precondition. Here we illustrate a description in terms of hyperspherical coordinates and the expansion of the intermolecular interaction energy in terms of hypersherical harmonics, as a general method for building potential energy surfaces suitable for molecular dynamics simulations of van der Waals aggregates. Examples for the prototypical case diatomic-molecule-diatomic-molecule interactions are shown.

  4. Slidable atomic layers in van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Kobayashi, Yu; Taniguchi, Takashi; Watanabe, Kenji; Maniwa, Yutaka; Miyata, Yasumitsu

    2017-04-01

    We report the preparation and manipulation of slidable atomic layers in clean, incommensurate van der Waals (vdW) heterostructures. Monolayer and multilayer WS2 grains are grown on graphite and hexagonal boron nitride (hBN) via chemical vapor deposition, and these grains can slide smoothly on graphite and hBN surfaces by manipulation with a tip. Furthermore, this sliding process allows the suspension, tearing, stacking, and connection of the atomic layers. These results demonstrate a novel approach for developing a wide variety of atomic-layer heterostructures with tunable interlayer coupling and an ideal system for studying the superlubricity of incommensurate, highly clean vdW contacts.

  5. van der Waals forces influencing adhesion of cells

    PubMed Central

    Kendall, K.; Roberts, A. D.

    2015-01-01

    Adhesion molecules, often thought to be acting by a ‘lock and key’ mechanism, have been thought to control the adhesion of cells. While there is no doubt that a coating of adhesion molecules such as fibronectin on a surface affects cell adhesion, this paper aims to show that such surface contamination is only one factor in the equation. Starting from the baseline idea that van der Waals force is a ubiquitous attraction between all molecules, and thereby must contribute to cell adhesion, it is clear that effects from geometry, elasticity and surface molecules must all add on to the basic cell attractive force. These effects of geometry, elasticity and surface molecules are analysed. The adhesion force measured between macroscopic polymer spheres was found to be strongest when the surfaces were absolutely smooth and clean, with no projecting protruberances. Values of the measured surface energy were then about 35 mJ m−2, as expected for van der Waals attractions between the non-polar molecules. Surface projections such as abrasion roughness or dust reduced the molecular adhesion substantially. Water cut the measured surface energy to 3.4 mJ m−2. Surface active molecules lowered the adhesion still further to less than 0.3 mJ m−2. These observations do not support the lock and key concept. PMID:25533101

  6. Van der Waals Epitaxy of Ultrathin Halide Perovkistes

    NASA Astrophysics Data System (ADS)

    Wang, Yiping; Shi, Yunfeng; Shi, Jian

    We present our understanding, with CH3NH3PbX3 as a model system, on the 2D van der Waals growth and kinetics of 3D parent materials. We show the successful synthesis of ultrathin (sub-10 nm), large scale (a few tens of μm) single crystalline 2D perovskite thin films on layered mica substrate by van der Waals (VDW) epitaxy. Classical nucleation and growth model explaining conventional epitaxy has been modified to interpret the unique 2D results under VDW mechanism. The generalization of our model shows that a 3D crystal with low cohesive energy tends to favor the 2D growth while the one with strong cohesive energy has less kinetic window. With Monte Carlo simulations, we show that the fractal 2D morphology in perovskite precisely manifests the kinetic competition between VDW diffusivity and thermodynamic driving force, a unique phenomenon to VDW growth, suggesting a fundamental limit on the morphology stability of the 2D form of a 3D material. On the other hand, our single crystal thin film growth results and subsequent cryogenic study in the iodide perovskite provide a perfect resource for the exploration of its complex optical and electronic properties and unveiling the origins of its popularity in the energy conversion field.

  7. Franckeite as a naturally occurring van der Waals heterostructure

    PubMed Central

    Molina-Mendoza, Aday J.; Giovanelli, Emerson; Paz, Wendel S.; Niño, Miguel Angel; Island, Joshua O.; Evangeli, Charalambos; Aballe, Lucía; Foerster, Michael; van der Zant, Herre S. J.; Rubio-Bollinger, Gabino; Agraït, Nicolás; Palacios, J. J.; Pérez, Emilio M.; Castellanos-Gomez, Andres

    2017-01-01

    The fabrication of van der Waals heterostructures, artificial materials assembled by individual stacking of 2D layers, is among the most promising directions in 2D materials research. Until now, the most widespread approach to stack 2D layers relies on deterministic placement methods, which are cumbersome and tend to suffer from poor control over the lattice orientations and the presence of unwanted interlayer adsorbates. Here, we present a different approach to fabricate ultrathin heterostructures by exfoliation of bulk franckeite which is a naturally occurring and air stable van der Waals heterostructure (composed of alternating SnS2-like and PbS-like layers stacked on top of each other). Presenting both an attractive narrow bandgap (<0.7 eV) and p-type doping, we find that the material can be exfoliated both mechanically and chemically down to few-layer thicknesses. We present extensive theoretical and experimental characterizations of the material's electronic properties and crystal structure, and explore applications for near-infrared photodetectors. PMID:28194037

  8. A van der Waals DFT Approach to Modeling Water

    NASA Astrophysics Data System (ADS)

    Kolb, Brian; Thonhauser, Timo

    2010-03-01

    We present density functional theory calculations for small water clusters and bulk water including van der Waals interactions via the non-local functional vdW-DF [1]. Historically, standard functionals such as LDA or GGA have been unable to accurately predict vibrational frequencies of small water clusters or the freezing point of bulk water, which has been partly attributed to the lack of van der Waals interactions [2]. We have implemented vdW-DF in the PWscf package, using an efficient convolution approach [3]. Our results for the vibrational frequencies of small water clusters show that vdW-DF gives a significant improvement compared to LDA or GGA. While the discrepancy between experiment and LDA/GGA is as much as 28% for certain modes, vdW-DF reduces this error to only about 6%. We also present results for the vibrational spectrum and Raman spectrum of periodic ice, again showing the advantages of vdW-DF. In addition, we show preliminary results for bulk water from our vdW-DF MD simulations.[4pt] [1] Thonhauser et al., Phys. Rev. B 76, 125112 (2007).[2] H. Sit and N. Marzari, J. Chem. Phys. 122, 204510 (2005). [3] G. Roman-Perez and J. Soler, Phys. Rev. Lett. 103, 096102 (2009).

  9. Franckeite as a naturally occurring van der Waals heterostructure.

    PubMed

    Molina-Mendoza, Aday J; Giovanelli, Emerson; Paz, Wendel S; Niño, Miguel Angel; Island, Joshua O; Evangeli, Charalambos; Aballe, Lucía; Foerster, Michael; van der Zant, Herre S J; Rubio-Bollinger, Gabino; Agraït, Nicolás; Palacios, J J; Pérez, Emilio M; Castellanos-Gomez, Andres

    2017-02-13

    The fabrication of van der Waals heterostructures, artificial materials assembled by individual stacking of 2D layers, is among the most promising directions in 2D materials research. Until now, the most widespread approach to stack 2D layers relies on deterministic placement methods, which are cumbersome and tend to suffer from poor control over the lattice orientations and the presence of unwanted interlayer adsorbates. Here, we present a different approach to fabricate ultrathin heterostructures by exfoliation of bulk franckeite which is a naturally occurring and air stable van der Waals heterostructure (composed of alternating SnS2-like and PbS-like layers stacked on top of each other). Presenting both an attractive narrow bandgap (<0.7 eV) and p-type doping, we find that the material can be exfoliated both mechanically and chemically down to few-layer thicknesses. We present extensive theoretical and experimental characterizations of the material's electronic properties and crystal structure, and explore applications for near-infrared photodetectors.

  10. Two-dimensional van der Waals C60 molecular crystal

    PubMed Central

    Reddy, C. D.; Gen Yu, Zhi; Zhang, Yong-Wei

    2015-01-01

    Two-dimensional (2D) atomic crystals, such as graphene and transition metal dichalcogenides et al. have drawn extraordinary attention recently. For these 2D materials, atoms within their monolayer are covalently bonded. An interesting question arises: Can molecules form a 2D monolayer crystal via van der Waals interactions? Here, we first study the structural stability of a free-standing infinite C60 molecular monolayer using molecular dynamic simulations, and find that the monolayer is stable up to 600 K. We further study the mechanical properties of the monolayer, and find that the elastic modulus, ultimate tensile stress and failure strain are 55–100 GPa, 90–155 MPa, and 1.5–2.3%, respectively, depending on the stretching orientation. The monolayer fails due to shearing and cavitation under uniaxial tensile loading. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the monolayer are found to be delocalized and as a result, the band gap is reduced to only 60% of the isolated C60 molecule. Interestingly, this band gap can be tuned up to ±30% using strain engineering. Owing to its thermal stability, low density, strain-tunable semi-conducting characteristics and large bending flexibility, this van der Waals molecular monolayer crystal presents aplenty opportunities for developing novel applications in nanoelectronics. PMID:26183501

  11. Franckeite as a naturally occurring van der Waals heterostructure

    NASA Astrophysics Data System (ADS)

    Molina-Mendoza, Aday J.; Giovanelli, Emerson; Paz, Wendel S.; Niño, Miguel Angel; Island, Joshua O.; Evangeli, Charalambos; Aballe, Lucía; Foerster, Michael; van der Zant, Herre S. J.; Rubio-Bollinger, Gabino; Agraït, Nicolás; Palacios, J. J.; Pérez, Emilio M.; Castellanos-Gomez, Andres

    2017-02-01

    The fabrication of van der Waals heterostructures, artificial materials assembled by individual stacking of 2D layers, is among the most promising directions in 2D materials research. Until now, the most widespread approach to stack 2D layers relies on deterministic placement methods, which are cumbersome and tend to suffer from poor control over the lattice orientations and the presence of unwanted interlayer adsorbates. Here, we present a different approach to fabricate ultrathin heterostructures by exfoliation of bulk franckeite which is a naturally occurring and air stable van der Waals heterostructure (composed of alternating SnS2-like and PbS-like layers stacked on top of each other). Presenting both an attractive narrow bandgap (<0.7 eV) and p-type doping, we find that the material can be exfoliated both mechanically and chemically down to few-layer thicknesses. We present extensive theoretical and experimental characterizations of the material's electronic properties and crystal structure, and explore applications for near-infrared photodetectors.

  12. Improved description of soft layered materials with van der Waals density functional theory.

    PubMed

    Graziano, Gabriella; Klimeš, Jiří; Fernandez-Alonso, Felix; Michaelides, Angelos

    2012-10-24

    The accurate description of van der Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry. Here we report results on the structural and energetic properties of graphite and hexagonal boron nitride, two layered materials where interlayer binding is dominated by van der Waals forces. Results from several density functionals are reported, including the optimized Becke88 van der Waals (optB88-vdW) and the optimized PBE van der Waals (optPBE-vdW) (Klimeš et al 2010 J. Phys.: Condens. Matter 22 022201) functionals. Where comparison to experiment and higher-level theory is possible, the results obtained from the two new van der Waals density functionals are in good agreement. An analysis of the physical nature of the interlayer binding in both graphite and hexagonal boron nitride is also reported.

  13. Van der Waals Epitaxy of Functional Oxide Heterostructures

    NASA Astrophysics Data System (ADS)

    Chu, Ying-Hao

    In the diligent pursuit of low-power consumption, multifunctional, and environmentally friendly electronics, more sophisticated requirements on functional materials are on demand. Recently, the discovery of 2D layered materials has created a revolution to this field. Pioneered by graphene, these new 2D materials exhibit abundant unusual physical phenomena that is undiscovered in bulk forms. These materials are characterized with their layer form and almost pure 2D electronic behavior. The confinement of charge and heat transport at such ultrathin planes offers possibilities to overcome the bottleneck of present device development in thickness limitation, and thus push the technologies into next generation. Van der Waals epitaxy, an epitaxial growth method to combine 2D and 3D materials, is one of current reliable manufacturing processes to fabricate 2D materials by growing these 2D materials epitaxially on 3D materials. Then, transferring the 2D materials to the substrates for practical applications. In the mean time, van der Waals epitaxy has also been used to create free-standing 3D materials by growing 3D materials on 2D materials and then removing them from 2D materials since the interfacial boding between 2D and 3D materials should be weak van der Waals bonds. In this study, we intend to take the same concept, but to integrate a family of functional materials in order to open new avenue to flexible electronics. Due to the interplay of lattice, charge, orbital, and spin degrees of freedom, correlated electrons in oxides generate a rich spectrum of competing phases and physical properties. Recently, lots of studies have suggested that oxide heterostructures provide a powerful route to create and manipulate the degrees of freedom and offer new possibilities for next generation devices, thus create a new playground for researchers to investigate novel physics and the emergence of fascinating states of condensed matter. In this talk, we use a 2D layered material as

  14. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    SciTech Connect

    Shimamura, Kohei; Misawa, Masaaki; Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki

    2015-12-07

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10{sup −13} s from the passage of shock front, lateral collision produces NO{sub 2} via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10{sup −12} s, shock normal to multilayers becomes more reactive, producing H{sub 2}O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

  15. Heterostructures based on inorganic and organic van der Waals systems

    NASA Astrophysics Data System (ADS)

    Lee, Gwan-Hyoung; Lee, Chul-Ho; van der Zande, Arend M.; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Nuckolls, Colin; Heinz, Tony F.; Hone, James; Kim, Philip

    2014-09-01

    The two-dimensional limit of layered materials has recently been realized through the use of van der Waals (vdW) heterostructures composed of weakly interacting layers. In this paper, we describe two different classes of vdW heterostructures: inorganic vdW heterostructures prepared by co-lamination and restacking; and organic-inorganic hetero-epitaxy created by physical vapor deposition of organic molecule crystals on an inorganic vdW substrate. Both types of heterostructures exhibit atomically clean vdW interfaces. Employing such vdW heterostructures, we have demonstrated various novel devices, including graphene/hexagonal boron nitride (hBN) and MoS2 heterostructures for memory devices; graphene/MoS2/WSe2/graphene vertical p-n junctions for photovoltaic devices, and organic crystals on hBN with graphene electrodes for high-performance transistors.

  16. Coincident-site lattice matching during van der Waals epitaxy

    PubMed Central

    Boschker, Jos E.; Galves, Lauren A.; Flissikowski, Timur; Lopes, Joao Marcelo J.; Riechert, Henning; Calarco, Raffaella

    2015-01-01

    Van der Waals (vdW) epitaxy is an attractive method for the fabrication of vdW heterostructures. Here Sb2Te3 films grown on three different kind of graphene substrates (monolayer epitaxial graphene, quasi freestanding bilayer graphene and the SiC (6√3 × 6√3)R30° buffer layer) are used to study the vdW epitaxy between two 2-dimensionally (2D) bonded materials. It is shown that the Sb2Te3 /graphene interface is stable and that coincidence lattices are formed between the epilayers and substrate that depend on the size of the surface unit cell. This demonstrates that there is a significant, although relatively weak, interfacial interaction between the two materials. Lattice matching is thus relevant for vdW epitaxy with two 2D bonded materials and a fundamental design parameter for vdW heterostructures. PMID:26658715

  17. Characterization of rarefaction waves in van der Waals fluids

    NASA Astrophysics Data System (ADS)

    Yuen, Albert; Barnard, John J.

    2015-12-01

    We calculate the isentropic evolution of an instantaneously heated foil, assuming a van der Waals equation of state with the Maxwell construction. The analysis by Yuen and Barnard [Phys. Rev. E 92, 033019 (2015), 10.1103/PhysRevE.92.033019] is extended for the particular case of three degrees of freedom. We assume heating to temperatures in the vicinity of the critical point. The self-similar profiles of the rarefaction waves describing the evolution of the foil display plateaus in density and temperature due to a phase transition from the single-phase to the two-phase regime. The hydrodynamic equations are expressed in a dimensionless form and the solutions form a set of universal curves, depending on a single parameter: the dimensionless initial entropy. We characterize the rarefaction waves by calculating how the plateau length, density, pressure, temperature, velocity, internal energy, and sound speed vary with dimensionless initial entropy.

  18. Flexible ferroelectric element based on van der Waals heteroepitaxy.

    PubMed

    Jiang, Jie; Bitla, Yugandhar; Huang, Chun-Wei; Do, Thi Hien; Liu, Heng-Jui; Hsieh, Ying-Hui; Ma, Chun-Hao; Jang, Chi-Yuan; Lai, Yu-Hong; Chiu, Po-Wen; Wu, Wen-Wei; Chen, Yi-Chun; Zhou, Yi-Chun; Chu, Ying-Hao

    2017-06-01

    We present a promising technology for nonvolatile flexible electronic devices: A direct fabrication of epitaxial lead zirconium titanate (PZT) on flexible mica substrate via van der Waals epitaxy. These single-crystalline flexible ferroelectric PZT films not only retain their performance, reliability, and thermal stability comparable to those on rigid counterparts in tests of nonvolatile memory elements but also exhibit remarkable mechanical properties with robust operation in bent states (bending radii down to 2.5 mm) and cycling tests (1000 times). This study marks the technological advancement toward realizing much-awaited flexible yet single-crystalline nonvolatile electronic devices for the design and development of flexible, lightweight, and next-generation smart devices with potential applications in electronics, robotics, automotive, health care, industrial, and military systems.

  19. Entanglement growth during Van der Waals like phase transition

    NASA Astrophysics Data System (ADS)

    Xu, Hao

    2017-09-01

    We address the problem of describing the coexistence state of two different black holes and Van der Waals like phase transition in Reissner-Nordström-AdS space-time. We start by a small charged black hole, then introduce a collapsing neutral thin-shell described by Vaidya metric to form a large one. The formation of the large black hole does not change the temperature and free energy of the initial state. We discuss the entanglement growing during the phase transition. The transition is always continuous and the saturation time is determined by the final state. It opens a possibility for studying the holography from excited states to excited states.

  20. Engineering Low Dimensional Materials with van der Waals Interaction

    NASA Astrophysics Data System (ADS)

    Jin, Chenhao

    Two-dimensional van der Waals materials grow into a hot and big field in condensed matter physics in the past decade. One particularly intriguing thing is the possibility to stack different layers together as one wish, like playing a Lego game, which can create artificial structures that do not exist in nature. These new structures can enable rich new physics from interlayer interaction: The interaction is strong, because in low-dimension materials electrons are exposed to the interface and are susceptible to other layers; and the screening of interaction is less prominent. The consequence is rich, not only from the extensive list of two-dimensional materials available nowadays, but also from the freedom of interlayer configuration, such as displacement and twist angle, which creates a gigantic parameter space to play with. On the other hand, however, the huge parameter space sometimes can make it challenging to describe consistently with a single picture. For example, the large periodicity or even incommensurability in van der Waals systems creates difficulty in using periodic boundary condition. Worse still, the huge superlattice unit cell and overwhelming computational efforts involved to some extent prevent the establishment of a simple physical picture to understand the evolution of system properties in the parameter space of interlayer configuration. In the first part of the dissertation, I will focus on classification of the huge parameter space into subspaces, and introduce suitable theoretical approaches for each subspace. For each approach, I will discuss its validity, limitation, general solution, as well as a specific example of application demonstrating how one can obtain the most important effects of interlayer interaction with little computation efforts. Combining all the approaches introduced will provide an analytic solution to cover majority of the parameter space, which will be very helpful in understanding the intuitive physical picture behind

  1. A Scalable Implementation of Van der Waals Density Functionals

    NASA Astrophysics Data System (ADS)

    Wu, Jun; Gygi, Francois

    2010-03-01

    Recently developed Van der Waals density functionals[1] offer the promise to account for weak intermolecular interactions that are not described accurately by local exchange-correlation density functionals. In spite of recent progress [2], the computational cost of such calculations remains high. We present a scalable parallel implementation of the functional proposed by Dion et al.[1]. The method is implemented in the Qbox first-principles simulation code (http://eslab.ucdavis.edu/software/qbox). Application to large molecular systems will be presented. [4pt] [1] M. Dion et al. Phys. Rev. Lett. 92, 246401 (2004).[0pt] [2] G. Roman-Perez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009).

  2. The vibration of nanosprings affected by van der Waals interactions.

    PubMed

    Zhao, Junhua; Ben, Sudong; Yu, Peishi

    2016-10-01

    The vibration of tightly helical nanosprings affected by van der Waals (vdW) interactions is investigated based on continuum modelling. Explicit solutions are derived to clarify the influence of initial pitch, stiffness and the number of nanosprings on the period, frequency and amplitude of the vibration. Unlike classic linear/nonlinear springs, the waveform of the vibration is always asymmetric for tightly helical nanosprings due to the asymmetry of vdW attraction and repulsion. The at most three equilibrium positions for the nanosprings strongly depend on the deformation due to competition between the vdW interactions and the elastic energy of the nanosprings. This study provides physical insights into the origin of the novel dynamic properties of such nanosprings.

  3. Flexible ferroelectric element based on van der Waals heteroepitaxy

    PubMed Central

    Jiang, Jie; Bitla, Yugandhar; Huang, Chun-Wei; Do, Thi Hien; Liu, Heng-Jui; Hsieh, Ying-Hui; Ma, Chun-Hao; Jang, Chi-Yuan; Lai, Yu-Hong; Chiu, Po-Wen; Wu, Wen-Wei; Chen, Yi-Chun; Zhou, Yi-Chun; Chu, Ying-Hao

    2017-01-01

    We present a promising technology for nonvolatile flexible electronic devices: A direct fabrication of epitaxial lead zirconium titanate (PZT) on flexible mica substrate via van der Waals epitaxy. These single-crystalline flexible ferroelectric PZT films not only retain their performance, reliability, and thermal stability comparable to those on rigid counterparts in tests of nonvolatile memory elements but also exhibit remarkable mechanical properties with robust operation in bent states (bending radii down to 2.5 mm) and cycling tests (1000 times). This study marks the technological advancement toward realizing much-awaited flexible yet single-crystalline nonvolatile electronic devices for the design and development of flexible, lightweight, and next-generation smart devices with potential applications in electronics, robotics, automotive, health care, industrial, and military systems. PMID:28630922

  4. Extended version of the van der Waals capillarity theory.

    PubMed

    Baidakov, V G; Boltachev, G Sh

    2004-11-01

    An extended version of the van der Waals capillarity theory describing the liquid-vapor interface in the temperature range from the triple to the critical point is suggested. A model functional of thermodynamic potential for a two-phase Lennard-Jones system taking into account the effect of the highest degree terms of gradient expansion has been constructed. The identity of the thermodynamic and the mechanical definition of Tolman's length has been proved in the framework of the adopted form of functional. The properties of nuclei of the liquid and the vapor phase are described. The paper determines: the work of formation of a nucleus, density profiles, size dependences of the surface tension, and the parameter delta in the Gibbs-Tolman-Koenig-Buff equation.

  5. Characterization of rarefaction waves in van der Waals fluids.

    PubMed

    Yuen, Albert; Barnard, John J

    2015-12-01

    We calculate the isentropic evolution of an instantaneously heated foil, assuming a van der Waals equation of state with the Maxwell construction. The analysis by Yuen and Barnard [Phys. Rev. E 92, 033019 (2015)] is extended for the particular case of three degrees of freedom. We assume heating to temperatures in the vicinity of the critical point. The self-similar profiles of the rarefaction waves describing the evolution of the foil display plateaus in density and temperature due to a phase transition from the single-phase to the two-phase regime. The hydrodynamic equations are expressed in a dimensionless form and the solutions form a set of universal curves, depending on a single parameter: the dimensionless initial entropy. We characterize the rarefaction waves by calculating how the plateau length, density, pressure, temperature, velocity, internal energy, and sound speed vary with dimensionless initial entropy.

  6. Statistical mechanics of simple fluids - Beyond van der Waals

    NASA Astrophysics Data System (ADS)

    Lebowitz, J. L.; Waisman, E. M.

    1980-03-01

    Consideration is given to recent developments in the theory of dense fluids, based on a model fluid of hard spheres. The fluid is treated as consisting of electrically neutral particles interacting through pair potentials dependent only on the distance between their centers, a macroscopic system which can be described by classical statistical mechanics. The van der Waals equation of state and the Maxwell amendment to it for temperatures less than the critical temperature are reviewed, and subsequent rigorous derivations of the amended equation are presented. A relatively simple scheme for approximating a dense, single-component simple classical fluid whose atoms interact via the Lennard-Jones potential, based on the hard sphere model and employing computer calculations is then outlined. It is noted that the approach can be easily generalized to treat quantitatively mixtures of simple fluids, and nonuniform fluids qualitatively, and that there remains much to be done to understand why the schemes presented work as well as they do.

  7. Renormalization and Universality of Van der Waals forces

    NASA Astrophysics Data System (ADS)

    Ruiz Arriola, Enrique; Calle Cordón, Alvaro

    2010-04-01

    Renormalization ideas can profitably be exploited in conjunction with the superposition principle of boundary conditions in the description of model independent and universal scaling features of the singular and long range Van der Waals force between neutral atoms. The dominance of the leading power law is highlighted both in the scattering as well as in the bound state problem. The role of off-shell two-body unitarity and causality within the Effective Field Theory framework on the light of universality and scaling at low energies is analyzed. Presented by E. Ruiz Arriola at 19th International IUPAP Conference On Few-Body Problems In Physics (FB 19) 31 Aug - 5 Sep 2009, Bonn, Germany

  8. General van der Waals potential for common organic molecules.

    PubMed

    Qi, Rui; Wang, Qiantao; Ren, Pengyu

    2016-10-15

    This work presents a systematic development of a new van der Waals potential (vdW2016) for common organic molecules based on symmetry-adapted perturbation theory (SAPT) energy decomposition. The Buf-14-7 function, as well as Cubic-mean and Waldman-Hagler mixing rules were chosen given their best performance among other popular potentials. A database containing 39 organic molecules and 108 dimers was utilized to derive a general set of vdW parameters, which were further validated on nucleobase stacking systems and testing organic dimers. The vdW2016 potential is anticipated to significantly improve the accuracy and transferability of new generations of force fields for organic molecules. Copyright © 2016. Published by Elsevier Ltd.

  9. Thermohydrodynamics of boiling in a van der Waals fluid.

    PubMed

    Laurila, T; Carlson, A; Do-Quang, M; Ala-Nissila, T; Amberg, G

    2012-02-01

    We present a modeling approach that enables numerical simulations of a boiling Van der Waals fluid based on the diffuse interface description. A boundary condition is implemented that allows in and out flux of mass at constant external pressure. In addition, a boundary condition for controlled wetting properties of the boiling surface is also proposed. We present isothermal verification cases for each element of our modeling approach. By using these two boundary conditions we are able to numerically access a system that contains the essential physics of the boiling process at microscopic scales. Evolution of bubbles under film boiling and nucleate boiling conditions are observed by varying boiling surface wettability. We observe flow patters around the three-phase contact line where the phase change is greatest. For a hydrophilic boiling surface, a complex flow pattern consistent with vapor recoil theory is observed.

  10. Harris-type van der Waals density functional scheme

    NASA Astrophysics Data System (ADS)

    Berland, Kristian; Londero, Elisa; Schröder, Elsebeth; Hyldgaard, Per

    2013-07-01

    Biomolecular systems that involve thousands of atoms are difficult to address with standard density functional theory (DFT) calculations. With the development of sparse-matter methods such as the van der Waals density functional (vdW-DF) method [M. Dion , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.92.246401 92, 246401 (2004)], it is now possible to include the dispersive forces in DFT which are necessary to describe the cohesion and behavior of these systems. vdW-DF implementations can be as efficient as those for traditional DFT. Yet, the computational costs of self-consistently determining the electron wave functions and hence the kinetic-energy repulsion still limit the scope of sparse-matter DFT. We propose to speed up sparse-matter calculations by using the Harris scheme [J. Harris, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.31.1770 31, 1770 (1985)]; that is, we propose to perform electronic relaxations only for separated fragments (molecules) and use a superposition of fragment densities as a starting point to obtain the total energy non-self-consistently. We evaluate the feasibility of this approach for an adaption of the Harris scheme for non-self-consistent vdW-DF (sfd-vdW-DF). We study four molecular dimers with varying degrees of polarity and find that the sfd scheme accurately reproduces standard non-self-consistent vdW-DF for van der Waals dominated systems but is less accurate for those dominated by polar interactions. Results for the S22 set of typical organic molecular dimers are promising.

  11. Electron response in van der Waals density functionals

    NASA Astrophysics Data System (ADS)

    Hyldgaard, Per

    2013-03-01

    There is significant interest in density functional theory (DFT) of dispersive or van der Waals (vdW) interactions and in DFT studies of sparse systems where vdW forces contribute to the cohesion and behavior. The Rutgers-Chalmers van der Waals density functional (vdW-DF) method [PRL 92, 246401 (2004); PRB 76, 125112 (2007)] is a nonempirical approach to calculate vdW bonding and for DFT characterizations of sparse matter. The vdW-DF framework is defined by a single exchange-correlation density functional that rests on a plasmon-type description for both semilocal components and for a parameter-free evaluation of nonlocal correlation. My talk summarizes a set of vdW-DF studies that seeks to map and analyze details in the vdW-DF electron-response nature. The purpose is in part to extract consequences that can facilitate an experiment-theory comparison that goes beyond binding geometries and energies. The aim is also to seek implications that can help develop the vdW-DF framework. I present an analysis of the relative importance of morphology, screening (image-plane formation), and collective effects in the vdW-DF description of molecular systems. In addition, I compare vdW-DF results with Cu(111) experiments that tests the electron-response behavior in terms of adsorption-induced band shifts, the form of the overall light-molecule physisorption potential, and the corrugation in the kinetic-energy repulsion of molecules at surfaces. Overall, the vdW-DF studies suggest the importance of benchmarking vdW methods across different length scales and by exploring the variation that arise when related structures have a different balance between exchange repulsion and vdW attraction.

  12. {InSe}/{GaSe} heterointerfaces prepared by Van der Waals epitaxy

    NASA Astrophysics Data System (ADS)

    Lang, O.; Klein, A.; Schlaf, R.; Löher, T.; Pettenkofer, C.; Jaegermann, W.; Chevy, A.

    1995-01-01

    Epitaxial films of layered substrates can be prepared onto layered substrates even for large lattice mismatch, when the growth is attempted with the Van der Waals surfaces opposing each other (Van der Waals epitaxy). Thin epitaxial InSe(GaSe) films are prepared onto ultrahigh vacuum (UHV) cleaved GaSe(InSe) Van der Waals (0001) surfaces. The films and the heterointerface are characterized by photoelectron spectroscopy, electron diffraction and scanning tunneling microscopy (STM). High quality and stoichiometric films are obtained by direct InSe(GaSe) evaporation from a Knudsen cell at sample temperatures between 520 and 620 K. Despite a 6% lattice mismatch the deposited films are oriented with their c- and α-axis to the hexagonal substrate. The growth mostly follows the Frank-Van der Merwe mode. This rather ideal growth behaviour is related to the specific properties of the Van der Waals plane which contains no dangling bonds.

  13. Tuning the van der Waals Interaction of Graphene with Molecules via Doping.

    PubMed

    Huttmann, Felix; Martínez-Galera, Antonio J; Caciuc, Vasile; Atodiresei, Nicolae; Schumacher, Stefan; Standop, Sebastian; Hamada, Ikutaro; Wehling, Tim O; Blügel, Stefan; Michely, Thomas

    2015-12-04

    We use scanning tunneling microscopy to visualize and thermal desorption spectroscopy to quantitatively measure that the binding of naphthalene molecules to graphene, a case of pure van der Waals interaction, strengthens with n and weakens with p doping of graphene. Density-functional theory calculations that include the van der Waals interaction in a seamless, ab initio way accurately reproduce the observed trend in binding energies. Based on a model calculation, we propose that the van der Waals interaction is modified by changing the spatial extent of graphene's π orbitals via doping.

  14. Surface energy and wettability of van der Waals structures

    NASA Astrophysics Data System (ADS)

    Annamalai, Meenakshi; Gopinadhan, Kalon; Han, Sang A.; Saha, Surajit; Park, Hye Jeong; Cho, Eun Bi; Kumar, Brijesh; Patra, Abhijeet; Kim, Sang-Woo; Venkatesan, T.

    2016-03-01

    The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability.The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06705

  15. Graphene on boron-nitride: Moiré pattern in the van der Waals energy

    SciTech Connect

    Neek-Amal, M.; Peeters, F. M.

    2014-01-27

    The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice structure identical to the observed Moiré pattern in the local density of states, which depends on the lattice mismatch and misorientation angle between graphene and h-BN. Our results provide atomistic features of the weak van der Waals interaction between graphene and BN which are in agreement with experiment and provide an analytical expression for the size of the spatial variation of the weak van der Waals interaction. We also found that the A-B-lattice symmetry of graphene is broken along the armchair direction.

  16. van der Waals screening by single-layer graphene and molybdenum disulfide.

    PubMed

    Tsoi, Stanislav; Dev, Pratibha; Friedman, Adam L; Stine, Rory; Robinson, Jeremy T; Reinecke, Thomas L; Sheehan, Paul E

    2014-12-23

    A sharp tip of atomic force microscope is employed to probe van der Waals forces of a silicon oxide substrate with adhered graphene. Experimental results obtained in the range of distances from 3 to 20 nm indicate that single-, double-, and triple-layer graphenes screen the van der Waals forces of the substrate. Fluorination of graphene, which makes it electrically insulating, lifts the screening in the single-layer graphene. The van der Waals force from graphene determined per layer decreases with the number of layers. In addition, increased hole doping of graphene increases the force. Finally, we also demonstrate screening of the van der Waals forces of the silicon oxide substrate by single- and double-layer molybdenum disulfide.

  17. Enhanced Chiral Discriminatory van der Waals Interactions Mediated by Chiral Surfaces

    NASA Astrophysics Data System (ADS)

    Barcellona, Pablo; Safari, Hassan; Salam, A.; Buhmann, Stefan Yoshi

    2017-05-01

    We predict a discriminatory interaction between a chiral molecule and an achiral molecule which is mediated by a chiral body. To achieve this, we generalize the van der Waals interaction potential between two ground-state molecules with electric, magnetic, and chiral response to nontrivial environments. The force is evaluated using second-order perturbation theory with an effective Hamiltonian. Chiral media enhance or reduce the free interaction via many-body interactions, making it possible to measure the chiral contributions to the van der Waals force with current technology. The van der Waals interaction is discriminatory with respect to enantiomers of different handedness and could be used to separate enantiomers. We also suggest a specific geometric configuration where the electric contribution to the van der Waals interaction is zero, making the chiral component the dominant effect.

  18. High broad-band photoresponsivity of mechanically formed InSe-graphene van der Waals heterostructures.

    PubMed

    Mudd, Garry W; Svatek, Simon A; Hague, Lee; Makarovsky, Oleg; Kudrynskyi, Zakhar R; Mellor, Christopher J; Beton, Peter H; Eaves, Laurence; Novoselov, Kostya S; Kovalyuk, Zakhar D; Vdovin, Evgeny E; Marsden, Alex J; Wilson, Neil R; Patanè, Amalia

    2015-07-01

    High broad-band photoresponsivity of mechanically formed InSe-graphene van der Waals heterostructures is achieved by exploiting the broad-band transparency of graphene, the direct bandgap of InSe, and the favorable band line up of InSe with graphene. The photoresponsivity exceeds that for other van der Waals heterostructures and the spectral response extends from the near-infrared to the visible spectrum.

  19. Graphene Substrate for van der Waals Epitaxy of Layer-Structured Bismuth Antimony Telluride Thermoelectric Film.

    PubMed

    Kim, Eun Sung; Hwang, Jae-Yeol; Lee, Kyu Hyoung; Ohta, Hiromichi; Lee, Young Hee; Kim, Sung Wng

    2017-02-01

    Graphene as a substrate for the van der Waals epitaxy of 2D layered materials is utilized for the epitaxial growth of a layer-structured thermoelectric film. Van der Waals epitaxial Bi0.5 Sb1.5 Te3 film on graphene synthesized via a simple and scalable fabrication method exhibits good crystallinity and high thermoelectric transport properties comparable to single crystals.

  20. Thermionic Energy Conversion Based on Graphene van der Waals Heterostructures

    PubMed Central

    Liang, Shi-Jun; Liu, Bo; Hu, Wei; Zhou, Kun; Ang, L. K.

    2017-01-01

    Seeking for thermoelectric (TE) materials with high figure of merit (or ZT), which can directly converts low-grade wasted heat (400 to 500 K) into electricity, has been a big challenge. Inspired by the concept of multilayer thermionic devices, we propose and design a solid-state thermionic devices (as a power generator or a refrigerator) in using van der Waals (vdW) heterostructure sandwiched between two graphene electrodes, to achieve high energy conversion efficiency in the temperature range of 400 to 500 K. The vdW heterostructure is composed of suitable multiple layers of transition metal dichalcogenides (TMDs), such as MoS2, MoSe2, WS2 and WSe2. From our calculations, WSe2 and MoSe2 are identified as two ideal TMDs (using the reported experimental material’s properties), which can harvest waste heat at 400 K with efficiencies about 7% to 8%. To our best knowledge, this design is the first in combining the advantages of graphene electrodes and TMDs to function as a thermionic-based device. PMID:28387363

  1. Molecular Interactions in Particular Van der Waals Nanoclusters

    NASA Astrophysics Data System (ADS)

    Jungclas, Hartmut; Komarov, Viacheslav V.; Popova, Anna M.; Schmidt, Lothar

    2017-01-01

    A method is presented to analyse the interaction energies in a nanocluster, which is consisting of three neutral molecules bound by non-covalent long range Van der Waals forces. One of the molecules (M0) in the nanocluster has a permanent dipole moment, whereas the two other molecules (M1 and M2) are non-polar. Analytical expressions are obtained for the numerical calculation of the dispersion and induction energies of the molecules in the considered nanocluster. The repulsive forces at short intermolecular distances are taken into account by introduction of damping functions. Dispersion and induction energies are calculated for a nanocluster with a definite geometry, in which the polar molecule M0 is a linear hydrocarbon molecule C5H10 and M1 and M2 are pyrene molecules. The calculations are done for fixed distances between the two pyrene molecules. The results show that the induction energies in the considered three-molecular nanocluster are comparable with the dispersion energies. Furthermore, the sum of induction energies in the substructure (M0, M1) of the considered nanocluster is much higher than the sum of induction energies in a two-molecular nanocluster with similar molecules (M0, M1) because of the absence of an electrostatic field in the latter case. This effect can be explained by the essential intermolecular induction in the three-molecular nanocluster.

  2. van der Waals forces, sum rules, and pseudostate expansions

    NASA Astrophysics Data System (ADS)

    Au, C. K.; Drachman, Richard J.

    1988-02-01

    We reexamine the pseudostate expansion used previously to evaluate van der Waals (vdW) coefficients and finite-mass corrections. In particular, we wish to understand the very rapid convergence of the expansion, which for the case of two hydrogenic atoms requires only ten terms to achieve an accuracy of 1×10-10. The analysis proceeds from the representation of the vdW coefficients as integrals of single-atom frequency-dependent polarizabilities. These in turn can be expanded in power series with coefficients of the form JnM2(nl)/(Enl-E1s)k, where M(nl) is a multipole matrix element between the ground (1s) and excited (nl) states. Although defined as sums over an infinite set of hydrogenic states, the coefficients of each order k are reproduced exactly by a finite sum over suitable pseudostates. By analytic continuation, the frequency-dependent polarizabilities computed using pseudostates are expected to be very close to the exact values, and hence the rapid convergence of the vdW coefficients is understood.

  3. Van der Waals interactions in density functional theory

    NASA Astrophysics Data System (ADS)

    Langreth, David C.

    2009-03-01

    The van der Waals density functional which we introduced half a decade agoootnotetextM. Dion et al. Phys. Rev. Lett. 92, 246401 (2004). and its self-consistent generalizationootnotetextT. Thonhauser et al., Phys. Rev. B 76, 125112 (2007). will be briefly reviewed. There are many collaborators in the application review that will follow, not only those who worked in the physics department at Rutgers% ootnotetextMaxime Dion, Aaron Puzder, T. Thonhauser, Valentino R. Cooper, Shen Li, Eamonn Murray, Lingzhu Kong, and Kyuho Lee. and at Chalmers,% ootnotetextHenrik Rydberg, Svetla Chakarova-K"ack, Jesper Kleis, Elsebeth Schr"oder, Per Hyldgaard, and Bengt I. Lundqvist. but also at Denmarks Technical University,% ootnotetextAndrei Kelkkanen, Poul G. Moses, Jesper Kleis, and Bengt I. Lundqvist. the chemistry department at Rutgers,% ootnotetextKonhoa Li, Jing Li, Yves Chabal, and Wilma K. Olson. and most recently at the University of Texas at Dallas.% ootnotetextNour Nijem and Yves Chabal. I will expand on our recent review article,ootnotetextD. C. Langreth et al., J. Phys. Cond. Mat. (in press). which hopefully will be published before the present talk, and include applications by other groups not listed below. If possible, I will also review results from a more recent collaboration to study nucleosomal DNA and beyond.

  4. Ion dip spectroscopy of van der Waals clusters

    SciTech Connect

    Stanley, R.J.; Castleman, A.W. Jr. )

    1990-05-15

    We report the implementation of ion dip spectroscopy in a supersonic molecular beam time-of-flight mass spectrometer as a powerful mass-selective method for observing ground-state vibrational levels in van der Waals clusters. Ion dip spectra of phenylacetylene and phenylacetylene-NH{sub 3} are demonstrated in the range of 900--1100 cm{sup {minus}1}, showing prominent dips at 978.0, 1002.8, and 1028.0 cm{sup {minus}1}. These dips have been tentatively assigned as 13{sup 0}{sub 1} 35{sup 1}{sub 1}, 11{sup 0}{sub 1} 35{sup 1}{sub 0}, and 35{sup 1}{sub 2}, respectively, in phenylacetylene. Shifts in the 35{sup 1}{sub 2} and 11{sup 0}{sub 1}35{sup 1}{sub 0} vibrational bands of the complex are observed while the 13{sup 0}{sub 1}35{sup 1}{sub 1} band of the complex is either shifted or attenuated.

  5. Rotational dissociation of impulsively aligned van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Søndergaard, Anders A.; Zillich, Robert E.; Stapelfeldt, Henrik

    2017-08-01

    The nonadiabatic alignment dynamics of weakly bound molecule-atom complexes, induced by a moderately intense 300 fs nonresonant laser pulse, is calculated by direct numerical solution of the time-dependent Schrödinger equation. Our method propagates the wave function according to the coupled channel equations for the complex, which can be done in a very efficient and stable manner out to large times. We present results for two van der Waal complexes, CS2-He and HCCH-He, as respective examples of linear molecules with large and small moments of inertia. Our main result is that at intensities typical of nonadiabatic alignment experiments, these complexes rapidly dissociate. In the case of the CS2-He complex, the ensuing rotational dynamics resembles that of isolated molecules, whereas for the HCCH-He complex, the detachment of the He atom severely perturbs and essentially quenches the subsequent rotational motion. At intensities of the laser pulse ≲2.0 × 1012 W/cm2, it is shown that the molecule-He complex can rotate and align without breaking apart. We discuss the implications of our findings for recent experiments on iodine molecules solvated in helium nanodroplets.

  6. Van der Waals Interactions Between Subsystems with Overlapping Electron Density

    NASA Astrophysics Data System (ADS)

    Pavanello, Michele

    2015-03-01

    The subsystem formulation of DFT known as Frozen Density Embedding (FDE) provides a divide-and-conquer approach to Kohn-Sham DFT for weakly bound systems. We claim that a subsystem formulation of DFT can simplify both the theoretical framework and the computational effort for calculating the electronic structure of condensed phase systems. In addition, the naturally subsystem-like form of molecular aggregates makes subsystem DFT a better descriptor of the underlying physics than regular DFT of the supersystem. As an example, we present a novel van der Waals theory based on subsystem DFT which can treat seamlessly non-overlapping as well as overlapping subsystem electron densities. The theory is amenable to sensible approximations, such as RPA, and offers natural algorithms to fold in post-RPA corrections. Application of the theory to the computation of binding energies of dimers in the S22 set, as well as computation of selected potential energy surfaces is presented. M.P. acknowledges funding by NSF IIA-1404739 and CBET-1438493.

  7. Infrared photodetectors based on graphene van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Ryzhii, V.; Ryzhii, M.; Svintsov, D.; Leiman, V.; Mitin, V.; Shur, M. S.; Otsuji, T.

    2017-08-01

    We propose and evaluate the graphene layer (GL) infrared photodetectors (GLIPs) based on the van der Waals (vdW) heterostructures with the radiation absorbing GLs. The operation of the GLIPs is associated with the electron photoexcitation from the GL valence band to the continuum states above the inter-GL barriers (either via tunneling or direct transitions to the continuum states). Using the developed device model, we calculate the photodetector characteristics as functions of the GL-vdW heterostructure parameters. We show that due to a relatively large efficiency of the electron photoexcitation and low capture efficiency of the electrons propagating over the barriers in the inter-GL layers, GLIPs should exhibit the elevated photoelectric gain and detector responsivity as well as relatively high detectivity. The possibility of high-speed operation, high conductivity, transparency of the GLIP contact layers, and the sensitivity to normally incident IR radiation provides additional potential advantages in comparison with other IR photodetectors. In particular, the proposed GLIPs can compete with unitravelling-carrier photodetectors.

  8. Thermionic Energy Conversion Based on Graphene van der Waals Heterostructures

    NASA Astrophysics Data System (ADS)

    Liang, Shi-Jun; Liu, Bo; Hu, Wei; Zhou, Kun; Ang, L. K.

    2017-04-01

    Seeking for thermoelectric (TE) materials with high figure of merit (or ZT), which can directly converts low-grade wasted heat (400 to 500 K) into electricity, has been a big challenge. Inspired by the concept of multilayer thermionic devices, we propose and design a solid-state thermionic devices (as a power generator or a refrigerator) in using van der Waals (vdW) heterostructure sandwiched between two graphene electrodes, to achieve high energy conversion efficiency in the temperature range of 400 to 500 K. The vdW heterostructure is composed of suitable multiple layers of transition metal dichalcogenides (TMDs), such as MoS2, MoSe2, WS2 and WSe2. From our calculations, WSe2 and MoSe2 are identified as two ideal TMDs (using the reported experimental material’s properties), which can harvest waste heat at 400 K with efficiencies about 7% to 8%. To our best knowledge, this design is the first in combining the advantages of graphene electrodes and TMDs to function as a thermionic-based device.

  9. Consistent van der Waals Radii for the Whole Main Group

    PubMed Central

    Mantina, Manjeera; Chamberlin, Adam C.; Valero, Rosendo; Cramer, Christopher J.; Truhlar, Donald G.

    2013-01-01

    Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from molecular crystals and noble gas crystals are the most widely used values, but Bondi recommended radius values for only 28 of the 44 main-group elements in the periodic table. In the present article we present atomic radii for the other 16; these new radii were determined in a way designed to be compatible with Bondi’s scale. The method chosen is a set of two-parameter correlations of Bondi’s radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radii (in Å) are Be, 1.53; B, 1.92; Al, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.50; Sb, 2.06; Cs, 3.43; Ba, 2.68; Bi, 2.07; Po, 1.97; At, 2.02; Rn, 2.20; Fr, 3.48; and Ra, 2.83. PMID:19382751

  10. Consistent van der Waals radii for the whole main group.

    PubMed

    Mantina, Manjeera; Chamberlin, Adam C; Valero, Rosendo; Cramer, Christopher J; Truhlar, Donald G

    2009-05-14

    Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from molecular crystals and data for gases are the most widely used values, but Bondi recommended radius values for only 28 of the 44 main-group elements in the periodic table. In the present Article, we present atomic radii for the other 16; these new radii were determined in a way designed to be compatible with Bondi's scale. The method chosen is a set of two-parameter correlations of Bondi's radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radii (in A) are Be, 1.53; B, 1.92; Al, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.49; Sb, 2.06; Cs, 3.43; Ba, 2.68; Bi, 2.07; Po, 1.97; At, 2.02; Rn, 2.20; Fr, 3.48; and Ra, 2.83.

  11. Robust 2D topological insulators in van der Waals heterostructures.

    PubMed

    Kou, Liangzhi; Wu, Shu-Chun; Felser, Claudia; Frauenheim, Thomas; Chen, Changfeng; Yan, Binghai

    2014-10-28

    We predict a family of robust two-dimensional (2D) topological insulators in van der Waals heterostructures comprising graphene and chalcogenides BiTeX (X = Cl, Br, and I). The layered structures of both constituent materials produce a naturally smooth interface that is conducive to proximity-induced topological states. First-principles calculations reveal intrinsic topologically nontrivial bulk energy gaps as large as 70-80 meV, which can be further enhanced up to 120 meV by compression. The strong spin-orbit coupling in BiTeX has a significant influence on the graphene Dirac states, resulting in the topologically nontrivial band structure, which is confirmed by calculated nontrivial Z2 index and an explicit demonstration of metallic edge states. Such heterostructures offer a unique Dirac transport system that combines the 2D Dirac states from graphene and 1D Dirac edge states from the topological insulator, and it offers ideas for innovative device designs.

  12. Physisorption of benzene on a tin dioxide surface: van der Waals interaction

    NASA Astrophysics Data System (ADS)

    Viitala, Matti; Kuisma, Mikael; Rantala, Tapio T.

    2012-02-01

    An adsorption study of the benzene molecule on SnO2 (110) surfaces with the density functional theory is extended to include the van der Waals interaction. We compare adsorption onto two model surfaces of SnO2, oxygen rich (stoichiometric) and oxygen poor (reduced), considered as limiting cases of varying oxygen abundance. With the chosen van der Waals approach [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.92.246401 92, 246401 (2004)] it is found that on the stoichiometric surface, where binding has both a covalent nature and an ionic nature, with the addition of the van der Waals interaction the adsorption energy becomes somewhat stronger. However, on the reduced surface, where binding was earlier predicted to be more physisorptionlike by using a standard generalized gradient approximation (GGA) approach, the van der Waals interaction increases the adsorption energy by a larger factor. Furthermore, three different local-density approximation and GGA functionals are compared, as corrected with the van der Waals scheme. It is found that the correction brings those three to reasonably similar descriptions of adsorption on both surfaces.

  13. Van der Waals coefficients beyond the classical shell model

    SciTech Connect

    Tao, Jianmin; Fang, Yuan; Hao, Pan; Scuseria, G. E.; Ruzsinszky, Adrienn; Perdew, John P.

    2015-01-14

    Van der Waals (vdW) coefficients can be accurately generated and understood by modelling the dynamic multipole polarizability of each interacting object. Accurate static polarizabilities are the key to accurate dynamic polarizabilities and vdW coefficients. In this work, we present and study in detail a hollow-sphere model for the dynamic multipole polarizability proposed recently by two of the present authors (JT and JPP) to simulate the vdW coefficients for inhomogeneous systems that allow for a cavity. The inputs to this model are the accurate static multipole polarizabilities and the electron density. A simplification of the full hollow-sphere model, the single-frequency approximation (SFA), circumvents the need for a detailed electron density and for a double numerical integration over space. We find that the hollow-sphere model in SFA is not only accurate for nanoclusters and cage molecules (e.g., fullerenes) but also yields vdW coefficients among atoms, fullerenes, and small clusters in good agreement with expensive time-dependent density functional calculations. However, the classical shell model (CSM), which inputs the static dipole polarizabilities and estimates the static higher-order multipole polarizabilities therefrom, is accurate for the higher-order vdW coefficients only when the interacting objects are large. For the lowest-order vdW coefficient C{sub 6}, SFA and CSM are exactly the same. The higher-order (C{sub 8} and C{sub 10}) terms of the vdW expansion can be almost as important as the C{sub 6} term in molecular crystals. Application to a variety of clusters shows that there is strong non-additivity of the long-range vdW interactions between nanoclusters.

  14. Clamping instability and van der Waals forces in carbon nanotube mechanical resonators.

    PubMed

    Aykol, Mehmet; Hou, Bingya; Dhall, Rohan; Chang, Shun-Wen; Branham, William; Qiu, Jing; Cronin, Stephen B

    2014-05-14

    We investigate the role of weak clamping forces, typically assumed to be infinite, in carbon nanotube mechanical resonators. Due to these forces, we observe a hysteretic clamping and unclamping of the nanotube device that results in a discrete drop in the mechanical resonance frequency on the order of 5-20 MHz, when the temperature is cycled between 340 and 375 K. This instability in the resonant frequency results from the nanotube unpinning from the electrode/trench sidewall where it is bound weakly by van der Waals forces. Interestingly, this unpinning does not affect the Q-factor of the resonance, since the clamping is still governed by van der Waals forces above and below the unpinning. For a 1 μm device, the drop observed in resonance frequency corresponds to a change in nanotube length of approximately 50-65 nm. On the basis of these findings, we introduce a new model, which includes a finite tension around zero gate voltage due to van der Waals forces and shows better agreement with the experimental data than the perfect clamping model. From the gate dependence of the mechanical resonance frequency, we extract the van der Waals clamping force to be 1.8 pN. The mechanical resonance frequency exhibits a striking temperature dependence below 200 K attributed to a temperature-dependent slack arising from the competition between the van der Waals force and the thermal fluctuations in the suspended nanotube.

  15. Colossal terahertz nonlinearity of tunneling van der Waals gap (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Bahk, Young-Mi; Kang, Bong Joo; Kim, Yong Seung; Kim, Joon-Yeon; Kim, Won Tae; Kim, Tae Yun; Kang, Taehee; Rhie, Ji Yeah; Han, Sanghoon; Park, Cheol-Hwan; Rotermund, Fabian; Kim, Dai-Sik

    2016-09-01

    We manufactured an array of three angstrom-wide, five millimeter-long van der Waals gaps of copper-graphene-copper composite, in which unprecedented nonlinearity was observed. To probe and manipulate van der Waals gaps with long wavelength electromagnetic waves such as terahertz waves, one is required to fabricate vertically oriented van der Waals gaps sandwiched between two metal planes with an infinite length in the sense of being much larger than any of the wavelengths used. By comparison with the simple vertical stacking of metal-graphene-metal structure, in our structure, background signals are completely blocked enabling all the light to squeeze through the gap without any strays. When the angstrom-sized van der Waals gaps are irradiated with intense terahertz pulses, the transient voltage across the gap reaches up to 5 V with saturation, sufficiently strong to deform the quantum barrier of angstrom gaps. The large transient potential difference across the gap facilitates electron tunneling through the quantum barrier, blocking terahertz waves completely. This negative feedback of electron tunneling leads to colossal nonlinear optical response, a 97% decrease in the normalized transmittance. Our technology for infinitely long van der Waals gaps can be utilized for other atomically thin materials than single layer graphene, enabling linear and nonlinear angstrom optics in a broad spectral range.

  16. Van der Waals interactions and the limits of isolated atom models at interfaces

    PubMed Central

    Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

    2016-01-01

    Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

  17. Reactivity enhancement of ultracold O(3P)+H2 collisions by van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Weck, P. F.; Balakrishnan, N.

    2005-10-01

    The role of van der Waals forces in O(P3)+H2(υ =1,j=0) collisions is investigated theoretically at low and ultralow temperatures. Quantum scattering calculations have been performed for zero total angular momentum using the lowest London-Eyring-Polanyi-Sato double-polynomial A″3 potential-energy surface reported by [Rogers et al., J. Phys. Chem. A 104, 2308 (2000)] and its recent BMS1 and BMS2 extensions developed by [Brandão et al., J. Chem. Phys. 121, 8861 (2004)] which provide a more accurate treatment of the van der Waals interaction. Our calculations show that van der Waals forces strongly influence chemical reactivity at ultracold translational energies. The presence of a zero-energy resonance for the BMS1 surface is found to enhance reactivity in the ultracold regime and shift the Wigner threshold to lower temperatures.

  18. Van der Waals interactions and the limits of isolated atom models at interfaces.

    PubMed

    Kawai, Shigeki; Foster, Adam S; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H; Jung, Thomas A; Meyer, Ernst

    2016-05-13

    Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar-Xe, Kr-Xe and Xe-Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal-organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems.

  19. Periodic potentials in hybrid van der Waals heterostructures formed by supramolecular lattices on graphene

    NASA Astrophysics Data System (ADS)

    Gobbi, Marco; Bonacchi, Sara; Lian, Jian X.; Liu, Yi; Wang, Xiao-Ye; Stoeckel, Marc-Antoine; Squillaci, Marco A.; D'Avino, Gabriele; Narita, Akimitsu; Müllen, Klaus; Feng, Xinliang; Olivier, Yoann; Beljonne, David; Samorì, Paolo; Orgiu, Emanuele

    2017-03-01

    The rise of 2D materials made it possible to form heterostructures held together by weak interplanar van der Waals interactions. Within such van der Waals heterostructures, the occurrence of 2D periodic potentials significantly modifies the electronic structure of single sheets within the stack, therefore modulating the material properties. However, these periodic potentials are determined by the mechanical alignment of adjacent 2D materials, which is cumbersome and time-consuming. Here we show that programmable 1D periodic potentials extending over areas exceeding 104 nm2 and stable at ambient conditions arise when graphene is covered by a self-assembled supramolecular lattice. The amplitude and sign of the potential can be modified without altering its periodicity by employing photoreactive molecules or their reaction products. In this regard, the supramolecular lattice/graphene bilayer represents the hybrid analogue of fully inorganic van der Waals heterostructures, highlighting the rich prospects that molecular design offers to create ad hoc materials.

  20. The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures.

    PubMed

    Wang, Han; Bang, Junhyeok; Sun, Yiyang; Liang, Liangbo; West, Damien; Meunier, Vincent; Zhang, Shengbai

    2016-05-10

    The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.

  1. Electron transfer and coupling in graphene-tungsten disulfide van der Waals heterostructures.

    PubMed

    He, Jiaqi; Kumar, Nardeep; Bellus, Matthew Z; Chiu, Hsin-Ying; He, Dawei; Wang, Yongsheng; Zhao, Hui

    2014-11-25

    The newly discovered two-dimensional materials can be used to form atomically thin and sharp van der Waals heterostructures with nearly perfect interface qualities, which can transform the science and technology of semiconductor heterostructures. Owing to the weak van der Waals interlayer coupling, the electronic states of participating materials remain largely unchanged. Hence, emergent properties of these structures rely on two key elements: electron transfer across the interface and interlayer coupling. Here we show, using graphene-tungsten disulfide heterostructures as an example, evidence of ultrafast and highly efficient interlayer electron transfer and strong interlayer coupling and control. We find that photocarriers injected in tungsten disulfide transfer to graphene in 1 ps and with near-unity efficiency. We also demonstrate that optical properties of tungsten disulfide can be effectively tuned by carriers in graphene. These findings illustrate basic processes required for using van der Waals heterostructures in electronics and photonics.

  2. Many-body effects in the van der Waals-Casimir interaction between graphene layers

    NASA Astrophysics Data System (ADS)

    Sarabadani, Jalal; Naji, Ali; Asgari, Reza; Podgornik, Rudolf

    2011-10-01

    Van der Waals-Casimir dispersion interactions between two apposed graphene layers, a graphene layer and a substrate, and in a multilamellar graphene system are analyzed within the framework of the Lifshitz theory. This formulation hinges on a known form of the dielectric response function of an undoped or doped graphene sheet, assumed to be of a random-phase-approximation form. In the geometry of two apposed layers, the separation dependence of the van der Waals-Casimir interaction for both types of graphene sheets is determined and critically compared with some well-known limiting cases. In a multilamellar array, the many-body effects are quantified and shown to increase the magnitude of the van der Waals-Casimir interactions.

  3. Understanding the nanoscale local buckling behavior of vertically aligned MWCNT arrays with van der Waals interactions.

    PubMed

    Li, Yupeng; Kim, Hyung-ick; Wei, Bingqing; Kang, Junmo; Choi, Jae-boong; Nam, Jae-Do; Suhr, Jonghwan

    2015-09-14

    The local buckling behavior of vertically aligned carbon nanotubes (VACNTs) has been investigated and interpreted in the view of a collective nanotube response by taking van der Waals interactions into account. To the best of our knowledge, this is the first report on the case of collective VACNT behavior regarding van der Waals force among nanotubes as a lateral support effect during the buckling process. The local buckling propagation and development of VACNTs were experimentally observed and theoretically analyzed by employing finite element modeling with lateral support from van der Waals interactions among nanotubes. Both experimental and theoretical analyses show that VACNTs buckled in the bottom region with many short waves and almost identical wavelengths, indicating a high mode buckling. Furthermore, the propagation and development mechanism of buckling waves follow the wave damping effect.

  4. Seebeck Coefficient of a Single van der Waals Junction in Twisted Bilayer Graphene.

    PubMed

    Mahapatra, Phanibhusan S; Sarkar, Kingshuk; Krishnamurthy, H R; Mukerjee, Subroto; Ghosh, Arindam

    2017-10-04

    When two planar atomic membranes are placed within the van der Waals distance, the charge and heat transport across the interface are coupled by the rules of momentum conservation and structural commensurability, leading to outstanding thermoelectric properties. Here we show that an effective "interlayer phonon drag" determines the Seebeck coecient (S) across the van der Waals gap formed in twisted bilayer graphene (tBLG). The cross-plane thermovoltage, which is nonmonotonic in both temperature and density, is generated through scattering of electrons by the out-of-plane layer breathing (ZO'/ZA2) phonon modes and differs dramatically from the expected Landauer-Buttiker formalism in conventional tunnel junctions. The tunability of the cross-plane Seebeck effect in van der Waals junctions may be valuable in creating a new genre of versatile thermoelectric systems with layered solids.

  5. Tunable phonon polaritons in atomically thin van der Waals crystals of boron nitride.

    PubMed

    Dai, S; Fei, Z; Ma, Q; Rodin, A S; Wagner, M; McLeod, A S; Liu, M K; Gannett, W; Regan, W; Watanabe, K; Taniguchi, T; Thiemens, M; Dominguez, G; Castro Neto, A H; Zettl, A; Keilmann, F; Jarillo-Herrero, P; Fogler, M M; Basov, D N

    2014-03-07

    van der Waals heterostructures assembled from atomically thin crystalline layers of diverse two-dimensional solids are emerging as a new paradigm in the physics of materials. We used infrared nanoimaging to study the properties of surface phonon polaritons in a representative van der Waals crystal, hexagonal boron nitride. We launched, detected, and imaged the polaritonic waves in real space and altered their wavelength by varying the number of crystal layers in our specimens. The measured dispersion of polaritonic waves was shown to be governed by the crystal thickness according to a scaling law that persists down to a few atomic layers. Our results are likely to hold true in other polar van der Waals crystals and may lead to new functionalities.

  6. van der Waals interaction between a microparticle and a single-walled carbon nanotube

    SciTech Connect

    Blagov, E. V.; Mostepanenko, V. M.; Klimchitskaya, G. L.

    2007-06-15

    The Lifshitz-type formulas describing the free energy and the force of the van der Waals interaction between an atom (molecule) and a single-walled carbon nanotube are obtained. The single-walled nanotube is considered as a cylindrical sheet carrying a two-dimensional free-electron gas with appropriate boundary conditions on the electromagnetic field. The obtained formulas are used to calculate the van der Waals free energy and force between a hydrogen atom (molecule) and single-walled carbon nanotubes of different radii. Comparison studies of the van der Waals interaction of hydrogen atoms with single-walled and multiwalled carbon nanotubes show that depending on atom-nanotube separation distance, the idealization of graphite dielectric permittivity is already applicable to nanotubes with only two or three walls.

  7. The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

    PubMed Central

    Wang, Han; Bang, Junhyeok; Sun, Yiyang; Liang, Liangbo; West, Damien; Meunier, Vincent; Zhang, Shengbai

    2016-01-01

    The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs. PMID:27160484

  8. Understanding the nanoscale local buckling behavior of vertically aligned MWCNT arrays with van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Li, Yupeng; Kim, Hyung-Ick; Wei, Bingqing; Kang, Junmo; Choi, Jae-Boong; Nam, Jae-Do; Suhr, Jonghwan

    2015-08-01

    The local buckling behavior of vertically aligned carbon nanotubes (VACNTs) has been investigated and interpreted in the view of a collective nanotube response by taking van der Waals interactions into account. To the best of our knowledge, this is the first report on the case of collective VACNT behavior regarding van der Waals force among nanotubes as a lateral support effect during the buckling process. The local buckling propagation and development of VACNTs were experimentally observed and theoretically analyzed by employing finite element modeling with lateral support from van der Waals interactions among nanotubes. Both experimental and theoretical analyses show that VACNTs buckled in the bottom region with many short waves and almost identical wavelengths, indicating a high mode buckling. Furthermore, the propagation and development mechanism of buckling waves follow the wave damping effect.The local buckling behavior of vertically aligned carbon nanotubes (VACNTs) has been investigated and interpreted in the view of a collective nanotube response by taking van der Waals interactions into account. To the best of our knowledge, this is the first report on the case of collective VACNT behavior regarding van der Waals force among nanotubes as a lateral support effect during the buckling process. The local buckling propagation and development of VACNTs were experimentally observed and theoretically analyzed by employing finite element modeling with lateral support from van der Waals interactions among nanotubes. Both experimental and theoretical analyses show that VACNTs buckled in the bottom region with many short waves and almost identical wavelengths, indicating a high mode buckling. Furthermore, the propagation and development mechanism of buckling waves follow the wave damping effect. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03581c

  9. van der Waals equation of state for a fluid in a nanopore.

    PubMed

    Zarragoicoechea, Guillermo J; Kuz, Víctor A

    2002-02-01

    A generalization of the van der Waals equation of state is presented for a confined fluid in a nanopore. The pressure in the fluid, confined in a narrow pore of infinite length, has tensorial character. From this hypothesis, the Helmholtz free energy is constructed and expressions for the axial and transversal components of the pressure tensor are obtained. The equations predict liquid-vapor equilibria, and a shift of the critical point with respect to that obtained from the van der Waals bulk equation. The results are in good agreement with recent experiments.

  10. Using computation to teach the properties of the van der Waals fluid

    NASA Astrophysics Data System (ADS)

    Swendsen, Robert H.

    2013-10-01

    The calculation of the thermodynamic properties of the van der Waals fluid is not trivial and most of its properties are rarely discussed because of mathematical difficulties. I describe a numerical approach that produces the full thermodynamic behavior of the van der Waals fluid with little effort. The numerical approach is particularly useful for showing the behavior of the specific heat, the isothermal compressibility, and the coefficient of thermal expansion at and near the critical point. The results of these computations show some surprising properties and give new insights into the mean-field description of the liquid-gas transition.

  11. Enhanced and switchable nanoscale thermal conduction due to van der Waals interfaces.

    PubMed

    Yang, Juekuan; Yang, Yang; Waltermire, Scott W; Wu, Xiaoxia; Zhang, Haitao; Gutu, Timothy; Jiang, Youfei; Chen, Yunfei; Zinn, Alfred A; Prasher, Ravi; Xu, Terry T; Li, Deyu

    2011-12-11

    Understanding thermal transport in nanostructured materials is important for the development of energy conversion applications and the thermal management of microelectronic and optoelectronic devices. Most nanostructures interact through van der Waals interactions, and these interactions typically lead to a reduction in thermal transport. Here, we show that the thermal conductivity of a bundle of boron nanoribbons can be significantly higher than that of a single free-standing nanoribbon. Moreover, the thermal conductivity of the bundle can be switched between the enhanced values and that of a single nanoribbon by wetting the van der Waals interface between the nanoribbons with various solutions.

  12. A high-pressure van der Waals compound in solid nitrogen-helium mixtures

    NASA Technical Reports Server (NTRS)

    Vos, W. L.; Finger, L. W.; Hemley, R. J.; Hu, J. Z.; Mao, H. K.; Schouten, J. A.

    1992-01-01

    A detailed diamond anvil-cell study using synchrotron X-ray diffraction, Raman scattering, and optical microscopy has been conducted for the He-N system, with a view to the weakly-bound van der Waals molecule interactions that can be formed in the gas phase. High pressure is found to stabilize the formation of a stoichiometric, solid van der Waals compound of He(N2)11 composition which may exemplify a novel class of compounds found at high pressures in the interiors of the outer planets and their satellites.

  13. Near-Unity Absorption in van der Waals Semiconductors for Ultrathin Optoelectronics.

    PubMed

    Jariwala, Deep; Davoyan, Artur R; Tagliabue, Giulia; Sherrott, Michelle C; Wong, Joeson; Atwater, Harry A

    2016-09-14

    We demonstrate near-unity, broadband absorbing optoelectronic devices using sub-15 nm thick transition metal dichalcogenides (TMDCs) of molybdenum and tungsten as van der Waals semiconductor active layers. Specifically, we report that near-unity light absorption is possible in extremely thin (<15 nm) van der Waals semiconductor structures by coupling to strongly damped optical modes of semiconductor/metal heterostructures. We further fabricate Schottky junction devices using these highly absorbing heterostructures and characterize their optoelectronic performance. Our work addresses one of the key criteria to enable TMDCs as potential candidates to achieve high optoelectronic efficiency.

  14. Effect of van der Waals interaction on the mode I fracture characteristics of graphene sheet

    NASA Astrophysics Data System (ADS)

    Parashar, Avinash; Mertiny, Pierre

    2013-11-01

    In this paper a study has been performed to investigate the effect of van der Waals interaction forces on the mode I (opening mode) fracture characteristics of a graphene sheet. Finite element based atomistic approach was employed to perform the investigation, where graphene structure was assumed to behave like a space frame structure. Few graphene sheets were modeled in finite element environment with different set of interlayer spacing. Modified virtual crack closure technique (VCCT) was employed to estimate the strain energy release rate (SERR) under mode I of fracture criteria. Significant effect of van der Waals forces was observed on the mode I fracture characteristics of graphene.

  15. Maxwell's Relations for a van der Waals Gas and a Nuclear Paramagnetic System.

    ERIC Educational Resources Information Center

    Herlihy, James; And Others

    1981-01-01

    Since Maxwell's relations are derived in general form from the first to second laws, and students often wonder what they mean and how they are used, appropriate partition functions for van der Waals gas and the nuclear paramagnetic system are used to obtain entropy expressions and equations of state. (Author/SK)

  16. Probing low-energy hyperbolic polaritons in van der Waals crystals with an electron microscope.

    PubMed

    Govyadinov, Alexander A; Konečná, Andrea; Chuvilin, Andrey; Vélez, Saül; Dolado, Irene; Nikitin, Alexey Y; Lopatin, Sergei; Casanova, Fèlix; Hueso, Luis E; Aizpurua, Javier; Hillenbrand, Rainer

    2017-07-21

    Van der Waals materials exhibit intriguing structural, electronic, and photonic properties. Electron energy loss spectroscopy within scanning transmission electron microscopy allows for nanoscale mapping of such properties. However, its detection is typically limited to energy losses in the eV range-too large for probing low-energy excitations such as phonons or mid-infrared plasmons. Here, we adapt a conventional instrument to probe energy loss down to 100 meV, and map phononic states in hexagonal boron nitride, a representative van der Waals material. The boron nitride spectra depend on the flake thickness and on the distance of the electron beam to the flake edges. To explain these observations, we developed a classical response theory that describes the interaction of fast electrons with (anisotropic) van der Waals slabs, revealing that the electron energy loss is dominated by excitation of hyperbolic phonon polaritons, and not of bulk phonons as often reported. Thus, our work is of fundamental importance for interpreting future low-energy loss spectra of van der Waals materials.Here the authors adapt a STEM-EELS system to probe energy loss down to 100 meV, and apply it to map phononic states in hexagonal boron nitride, revealing that the electron loss is dominated by hyperbolic phonon polaritons.

  17. Generalized van der Waals Hamiltonian: periodic orbits and C1 nonintegrability.

    PubMed

    Guirao, Juan L G; Llibre, Jaume; Vera, Juan A

    2012-03-01

    The aim of this paper is to study the periodic orbits of the generalized van der Waals Hamiltonian system. The tool for studying such periodic orbits is the averaging theory. Moreover, for this Hamiltonian system we provide information on its C(1) nonintegrability, i.e., on the existence of a second first integral of class C(1).

  18. Dynamics of Gold Nanoparticles on Carbon Nanostructures Driven by van der Waals and Electrostatic Interactions.

    PubMed

    La Torre, Alessandro; Gimenez-Lopez, Maria del Carmen; Fay, Michael W; Lucas, Carlos Herreros; Brown, Paul D; Khlobystov, Andrei N

    2015-06-01

    Transmission electron microscopy studies on the assembly and growth of gold nanoparticles on carbon nanotubes supported on few-layer graphene and amorphous carbon reveal a competition between van der Waals forces and electrostatic interactions, enabling controlled positioning and sizing of adsorbed nanoparticles at the nanochannels formed between the carbon nanotube and the few-layer graph-ene surface.

  19. Atomically thin p-n junctions with van der Waals heterointerfaces.

    PubMed

    Lee, Chul-Ho; Lee, Gwan-Hyoung; van der Zande, Arend M; Chen, Wenchao; Li, Yilei; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Nuckolls, Colin; Heinz, Tony F; Guo, Jing; Hone, James; Kim, Philip

    2014-09-01

    Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent of this depletion region. With the advent of atomically thin van der Waals materials and their heterostructures, it is now possible to realize a p-n junction at the ultimate thickness limit. Van der Waals junctions composed of p- and n-type semiconductors--each just one unit cell thick--are predicted to exhibit completely different charge transport characteristics than bulk heterojunctions. Here, we report the characterization of the electronic and optoelectronic properties of atomically thin p-n heterojunctions fabricated using van der Waals assembly of transition-metal dichalcogenides. We observe gate-tunable diode-like current rectification and a photovoltaic response across the p-n interface. We find that the tunnelling-assisted interlayer recombination of the majority carriers is responsible for the tunability of the electronic and optoelectronic processes. Sandwiching an atomic p-n junction between graphene layers enhances the collection of the photoexcited carriers. The atomically scaled van der Waals p-n heterostructures presented here constitute the ultimate functional unit for nanoscale electronic and optoelectronic devices.

  20. Solution phase van der Waals epitaxy of ZnO wire arrays.

    PubMed

    Zhu, Yue; Zhou, Yong; Utama, Muhammad Iqbal Bakti; de la Mata, María; Zhao, Yanyuan; Zhang, Qing; Peng, Bo; Magen, Cesar; Arbiol, Jordi; Xiong, Qihua

    2013-08-21

    As an incommensurate epitaxy, van der Waals epitaxy allows defect-free crystals to grow on substrates even with a large lattice mismatch. Furthermore, van der Waals epitaxy is proposed as a universal platform where heteroepitaxy can be achieved irrespective of the nature of the overlayer material and the method of crystallization. Here we demonstrate van der Waals epitaxy in solution phase synthesis for seedless and catalyst-free growth of ZnO wire arrays on phlogopite mica at low temperature. A unique incommensurate interface is observed even with the incomplete initial wetting of ZnO onto the substrate. Interestingly, the imperfect contacting layer does not affect the crystalline and optical properties of other parts of the wires. In addition, we present patterned growth of a well-ordered array with hexagonal facets and in-plane alignment. We expect our seedless and catalyst-free solution phase van der Waals epitaxy synthesis to be widely applicable in other materials and structures.

  1. First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures.

    PubMed

    Wang, Xiaoming; Zebarjadi, Mona; Esfarjani, Keivan

    2016-08-21

    This work aims at understanding solid-state energy conversion and transport in layered (van der Waals) heterostructures in contact with metallic electrodes via a first-principles approach. As an illustration, a graphene/phosphorene/graphene heterostructure in contact with gold electrodes is studied by using density functional theory (DFT)-based first principles calculations combined with real space Green's function (GF) formalism. We show that for a monolayer phosphorene, quantum tunneling dominates the transport. By adding more phosphorene layers, one can switch from tunneling-dominated transport to thermionic-dominated transport, resulting in transporting more heat per charge carrier, thus, enhancing the cooling coefficient of performance. The use of layered van der Waals heterostructures has two advantages: (a) thermionic transport barriers can be tuned by changing the number of layers, and (b) thermal conductance across these non-covalent structures is very weak. The phonon thermal conductance of the present van der Waals heterostructure is found to be 4.1 MW m(-2) K(-1) which is one order of magnitude lower than the lowest value for that of covalently-bonded interfaces. The thermionic coefficient of performance for the proposed device is 18.5 at 600 K corresponding to an equivalent ZT of 0.13, which is significant for nanoscale devices. This study shows that layered van der Waals structures have great potential to be used as solid-state energy-conversion devices.

  2. Dynamical screening of the van der Waals interaction between graphene layers.

    PubMed

    Dappe, Y J; Bolcatto, P G; Ortega, J; Flores, F

    2012-10-24

    The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the linear combination of atomic orbitals-orbital occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as the sum of a weak chemical interaction between graphene layers plus the van der Waals interaction (Dappe et al 2006 Phys. Rev. B 74 205434). In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp(3)d(5) basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomic-like-orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces by 40% the van der Waals interaction. Taking this effect into account, we obtain a graphene-graphene interaction energy of 70 ± 5 meV/atom in reasonable agreement with the experimental evidence.

  3. van der Waals Metal-Organic Framework as an Excitonic Material for Advanced Photonics.

    PubMed

    Milichko, Valentin A; Makarov, Sergey V; Yulin, Alexey V; Vinogradov, Alexandr V; Krasilin, Andrei A; Ushakova, Elena; Dzyuba, Vladimir P; Hey-Hawkins, Evamarie; Pidko, Evgeny A; Belov, Pavel A

    2017-01-23

    Synergistic combination of organic and inorganic nature in van der Waals metal-organic frameworks supports different types of robust excitons that can be effectively and independently manipulated by light at room temperature, and opens new concepts for all-optical data processing and storage.

  4. Interlayer Interactions in van der Waals Heterostructures: Electron and Phonon Properties.

    PubMed

    Le, Nam B; Huan, Tran Doan; Woods, Lilia M

    2016-03-09

    Artificial van der Waals heterostructures constitute an emerging field that promises to design systems with properties on demand. Stacking patterns and the utilization of different types of chemically inert layers can deliver novel materials and devices. Despite the relatively weak van der Waals interaction, which does not affect the electronic properties around the Fermi level, our first-principles calculations show significant changes in the higher conduction and deeper valence regions in the considered graphene/silicene, graphene/MoS2, and silicene/MoS2 systems. Such changes are linked to strong out-of-plane hybridization effects and van der Waals interactions. We also find that the interface coupling significantly affects the vibrational properties of the heterostructures when compared to the individual constituents. Specifically, the van der Waals coupling is found to be a major factor for the stability of the system. The emergence of shear and breathing modes, as well as the transformation of flexural modes, are also found.

  5. Control of excitons in multi-layer van der Waals heterostructures

    SciTech Connect

    Calman, E. V. Dorow, C. J.; Fogler, M. M.; Butov, L. V.; Hu, S.; Mishchenko, A.; Geim, A. K.

    2016-03-07

    We report an experimental study of excitons in a double quantum well van der Waals heterostructure made of atomically thin layers of MoS{sub 2} and hexagonal boron nitride. The emission of neutral and charged excitons is controlled by gate voltage, temperature, and both the helicity and the power of optical excitation.

  6. Gas Temperature Determination in Argon-Helium Plasma at Atmospheric Pressure using van der Waals Broadening

    SciTech Connect

    Munoz, Jose; Yubero, Cristina; Calzada, Maria Dolores; Dimitrijevic, Milan S.

    2008-10-22

    The use of the van der Waals broadening of Ar atomic lines to determine the gas temperature in Ar-He plasmas, taking into account both argon and helium atoms as perturbers, has been analyzed. The values of the gas temperature inferred from this broadening have been compared with those obtained from the spectra of the OH molecular species in the discharge.

  7. Effect of van der Waals interactions on the structural and binding properties of GaSe

    SciTech Connect

    Sarkisov, Sergey Y.; Kosobutsky, Alexey V.; Shandakov, Sergey D.

    2015-12-15

    The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Se bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.

  8. Van der Waals like behavior of topological AdS black holes in massive gravity

    NASA Astrophysics Data System (ADS)

    Hendi, S. H.; Mann, R. B.; Panahiyan, S.; Eslam Panah, B.

    2017-01-01

    Motivated by recent developments in black hole thermodynamics, we investigate van der Waals phase transitions of charged black holes in massive gravity. We find that massive gravity theories can exhibit strikingly different thermodynamic behavior compared to that of Einstein gravity, and that the mass of the graviton can generate a range of new phase transitions for topological black holes that are otherwise forbidden.

  9. A van der Waals Equation of State for a Dilute Boson Gas

    ERIC Educational Resources Information Center

    Deeney, F. A.; O'Leary, J. P.

    2012-01-01

    An equation of state of a system is a relationship that connects the thermodynamic variables of the system such as pressure and temperature. Such equations are well known for classical gases but less so for quantum systems. In this paper we develop a van der Waals equation of state for a dilute boson gas that may be used to explain the occurrence…

  10. Van der Waals Type Model for Neutron-Proton Elastic Scattering at High Energies

    NASA Astrophysics Data System (ADS)

    Aleem, F.

    1980-12-01

    The most recent measurements of the angular distribution and total cross-section for neutron-proton elastic scattering between 70< pL <400 GeV/c with squared four momentum transfer -t ≤ 3.6 (GeV/c)2 have been explained using Van der Waals type model.

  11. A van der Waals Equation of State for a Dilute Boson Gas

    ERIC Educational Resources Information Center

    Deeney, F. A.; O'Leary, J. P.

    2012-01-01

    An equation of state of a system is a relationship that connects the thermodynamic variables of the system such as pressure and temperature. Such equations are well known for classical gases but less so for quantum systems. In this paper we develop a van der Waals equation of state for a dilute boson gas that may be used to explain the occurrence…

  12. Control of excitons in multi-layer van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Calman, E. V.; Dorow, C. J.; Fogler, M. M.; Butov, L. V.; Hu, S.; Mishchenko, A.; Geim, A. K.

    2016-03-01

    We report an experimental study of excitons in a double quantum well van der Waals heterostructure made of atomically thin layers of MoS2 and hexagonal boron nitride. The emission of neutral and charged excitons is controlled by gate voltage, temperature, and both the helicity and the power of optical excitation.

  13. van der Waals Density Functional Theory vdW-DFq for Semihard Materials

    NASA Astrophysics Data System (ADS)

    Peng, Qing; de, Suvranu

    There are a large number of materials with mild stiffness, which are not as soft as tissues and not as strong as metals. These semihard materials includes energetic materials, molecular crystals, layered materials, and van der Waals crystals. The integrity and mechanical stability are mainly determined by the interactions between instantaneously induced dipoles, the so called London dispersion force or van der Waals force. It is challenging to accurately model the structural and mechanical properties of these semihard materials in the frame of density functional theory where the non-local correlation functionals are not well known. Here we propose a van der Waals density functional named vdW-DFq to accurately model the density and geometry of semihard materials. Using β-cyclotetramethylene tetranitramine as a prototype, we adjust the enhancement factor of the exchange energy functional with generalized gradient approximations. We find this method to be simple and robust over a wide tuning range when calibrating the functional on-demand with experimental data. With a calibrated value q = 1 . 05 , the proposed vdW-DFq method shows good performance in predicting the geometries of 11 common energetic material molecular crystals and 3 typical layered van der Waals crystals. The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # HDTRA1-13-1-0025.

  14. Maxwell's Relations for a van der Waals Gas and a Nuclear Paramagnetic System.

    ERIC Educational Resources Information Center

    Herlihy, James; And Others

    1981-01-01

    Since Maxwell's relations are derived in general form from the first to second laws, and students often wonder what they mean and how they are used, appropriate partition functions for van der Waals gas and the nuclear paramagnetic system are used to obtain entropy expressions and equations of state. (Author/SK)

  15. In-situ epitaxial growth of graphene/h-BN van der Waals heterostructures by molecular beam epitaxy.

    PubMed

    Zuo, Zheng; Xu, Zhongguang; Zheng, Renjing; Khanaki, Alireza; Zheng, Jian-Guo; Liu, Jianlin

    2015-10-07

    Van der Waals materials have received a great deal of attention for their exceptional layered structures and exotic properties, which can open up various device applications in nanoelectronics. However, in situ epitaxial growth of dissimilar van der Waals materials remains challenging. Here we demonstrate a solution for fabricating van der Waals heterostructures. Graphene/hexagonal boron nitride (h-BN) heterostructures were synthesized on cobalt substrates by using molecular beam epitaxy. Various characterizations were carried out to evaluate the heterostructures. Wafer-scale heterostructures consisting of single-layer/bilayer graphene and multilayer h-BN were achieved. The mismatch angle between graphene and h-BN is below 1°.

  16. In-situ epitaxial growth of graphene/h-BN van der Waals heterostructures by molecular beam epitaxy

    PubMed Central

    Zuo, Zheng; Xu, Zhongguang; Zheng, Renjing; Khanaki, Alireza; Zheng, Jian-Guo; Liu, Jianlin

    2015-01-01

    Van der Waals materials have received a great deal of attention for their exceptional layered structures and exotic properties, which can open up various device applications in nanoelectronics. However, in situ epitaxial growth of dissimilar van der Waals materials remains challenging. Here we demonstrate a solution for fabricating van der Waals heterostructures. Graphene/hexagonal boron nitride (h-BN) heterostructures were synthesized on cobalt substrates by using molecular beam epitaxy. Various characterizations were carried out to evaluate the heterostructures. Wafer-scale heterostructures consisting of single-layer/bilayer graphene and multilayer h-BN were achieved. The mismatch angle between graphene and h-BN is below 1°. PMID:26442629

  17. The toluene-Ar complex: S0 and S1 van der Waals modes, changes to methyl rotation, and torsion-van der Waals vibration coupling.

    PubMed

    Gascooke, Jason R; Lawrance, Warren D

    2013-02-28

    The methyl rotor and van der Waals vibrational levels in the S1 and S0 states of toluene-Ar have been investigated by the technique of two-dimensional laser induced fluorescence (2D-LIF). The S0 van der Waals and methyl rotor levels are reported for the first time, while improved S1 values are presented. The correlations seen in the 2D-LIF images between the S0 and S1 states lead to a reassignment of key features in the S1 ← S0 excitation spectrum. This reassignment reveals that there are significant changes in the methyl rotor levels in the complex compared with those in bare toluene, particularly at low m. The observed rotor energies are explained by the introduction of a three-fold, V3, term in the torsion potential (this term is zero in toluene) and a reduction in the height of the six-fold, V6, barriers in S0 and S1 from their values in bare toluene. The V3 term is larger in magnitude than the V6 term in both S0 and S1. The constants determined are ∣V3(S1)∣ = 33.4 ± 1.0 cm(-1), ∣V3(S0)∣ = 20.0 ± 1.0 cm(-1), V6(S1) = -10.7 ± 1.0 cm(-1), and V6(S0) = -1.7 ± 1.0 cm(-1). The methyl rotor is also found to couple with van der Waals vibration; specifically, the m(") = 2 rotor state couples with the combination level involving one quantum of the long axis bend and m(") = 1. The coupling constant is determined to be 1.9 cm(-1), which is small compared with the values typically reported for torsion-vibration coupling involving ring modes.

  18. Are non-linear C-H⋯O contacts hydrogen bonds or Van der Waals interactions?. Establishing the limits between hydrogen bonds and Van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Novoa, Juan J.; Lafuente, Pilar; Mota, Fernando

    1998-07-01

    The hydrogen bond nature of angular C-H⋯O contacts is examined to determine when these contacts are better classified as hydrogen bonds or as Van der Waals bonds. To classify the bond we propose to look at the nature of the intermolecular bond critical point present in the electron density of the complex containing the bond. The physics behind this approach is explained using a qualitative orbital overlap model aimed at describing the main changes in the electronic density of the complex produced by the C-H⋯O bending.

  19. Adjustment of Perdew-Wang Exchange Functional for Describing van der Waals and DNA Base-Stacking Interactions

    SciTech Connect

    Kurita, Noriyuki; Inoue, Hidekazu; Sekino, Hideo

    2003-03-07

    In order to accurately describe the van der Waals interaction between rare-gas atoms by the density functional theory, we adjusted the exchange-functional developed by Perdew and Wang (PW). The van der Waals interactions of He, Ne, Ar and Kr dimers were investigated. The results clarified that the adjustment improves the overestimation of the interactions by the original PW exchange-functional, providing the qualitatively accurate trend in van der Waals interactions of He, Ne, Ar and Kr dimers. However, we also found that the adjusted functional for He and Ne underestimates the DNA base-stacking interaction between cytosine monomers. This may indicate that the PW exchange-functional requires a further modification or a van der Waals correction in order to give accurate DNA base-stacking interaction.

  20. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods.

    PubMed

    Ganesh, P; Kim, Jeongnim; Park, Changwon; Yoon, Mina; Reboredo, Fernando A; Kent, Paul R C

    2014-12-09

    Highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based on point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. The results demonstrate that the lithium-carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.

  1. Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene.

    PubMed

    Davidson, Erlend R M; Klimeš, Jiří; Alfè, Dario; Michaelides, Angelos

    2014-10-28

    The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. However, these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary challenges faced by simulation are the role of van der Waals forces and nuclear quantum effects. Here we examine the widely studied model systems of hydrogen on graphene and coronene using a van der Waals inclusive density functional theory approach together with path integral molecular dynamics at 50 K. We find that both van der Waals and quantum nuclear effects work together in a cooperative manner to dramatically reduce the barriers for hydrogen atoms to adsorb. This suggests that the low temperature hydrogenation of graphene is easier than previously thought and in more general terms that the combined roles of van der Waals and quantum tunnelling can lead to qualitative changes in adsorption.

  2. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

    SciTech Connect

    Ganesh, P.; Kim, Jeongnim; Park, Changwon; Yoon, Mina; Reboredo, Fernando A.; Kent, Paul R. C.

    2014-11-03

    In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based on point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.

  3. Exfoliation of natural van der Waals heterostructures to a single unit cell thickness

    NASA Astrophysics Data System (ADS)

    Velický, Matěj; Toth, Peter S.; Rakowski, Alexander M.; Rooney, Aidan P.; Kozikov, Aleksey; Woods, Colin R.; Mishchenko, Artem; Fumagalli, Laura; Yin, Jun; Zólyomi, Viktor; Georgiou, Thanasis; Haigh, Sarah J.; Novoselov, Kostya S.; Dryfe, Robert A. W.

    2017-02-01

    Weak interlayer interactions in van der Waals crystals facilitate their mechanical exfoliation to monolayer and few-layer two-dimensional materials, which often exhibit striking physical phenomena absent in their bulk form. Here we utilize mechanical exfoliation to produce a two-dimensional form of a mineral franckeite and show that the phase segregation of chemical species into discrete layers at the sub-nanometre scale facilitates franckeite's layered structure and basal cleavage down to a single unit cell thickness. This behaviour is likely to be common in a wider family of complex minerals and could be exploited for a single-step synthesis of van der Waals heterostructures, as an alternative to artificial stacking of individual two-dimensional crystals. We demonstrate p-type electrical conductivity and remarkable electrochemical properties of the exfoliated crystals, showing promise for a range of applications, and use the density functional theory calculations of franckeite's electronic band structure to rationalize the experimental results.

  4. Holographic Van der Waals-like phase transition in the Gauss-Bonnet gravity

    NASA Astrophysics Data System (ADS)

    He, Song; Li, Li-Fang; Zeng, Xiao-Xiong

    2017-02-01

    The Van der Waals-like phase transition is observed in temperature-thermal entropy plane in spherically symmetric charged Gauss-Bonnet-AdS black hole background. In terms of AdS/CFT, the non-local observables such as holographic entanglement entropy, Wilson loop, and two point correlation function of very heavy operators in the field theory dual to spherically symmetric charged Gauss-Bonnet-AdS black hole have been investigated. All of them exhibit the Van der Waals-like phase transition for a fixed charge parameter or Gauss-Bonnet parameter in such gravity background. Further, with choosing various values of charge or Gauss-Bonnet parameter, the equal area law and the critical exponent of the heat capacity are found to be consistent with phase structures in temperature-thermal entropy plane.

  5. Finite-size nanowire at a surface: Unconventional power laws of the van der Waals interaction

    NASA Astrophysics Data System (ADS)

    Makhnovets, K. A.; Kolezhuk, A. K.

    2017-09-01

    We study the van der Waals interaction of a metallic or narrow-gap semiconducting nanowire with a surface, in the regime of intermediate wire-surface distances (vF/c )L ≪d ≪L or L ≪d ≪(c /vF)L , where L is the nanowire length, d is the distance to the surface, and vF is the characteristic velocity of nanowire electrons (for a metallic wire, it is the Fermi velocity). Our approach, based on the Luttinger liquid framework, allows one to analyze the dependence of the interaction on the interplay between the nanowire length, wire-surface distance, and characteristic length scales related to the spectral gap and temperature. We show that this interplay leads to nontrivial modifications of the power law that governs van der Waals forces, in particular to a nonmonotonic dependence of the power-law exponent on the wire-surface separation.

  6. A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications

    NASA Astrophysics Data System (ADS)

    Wu, Jun; Gygi, François

    2012-06-01

    We present a simplified implementation of the non-local van der Waals correlation functional introduced by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and reformulated by Román-Pérez et al. [Phys. Rev. Lett. 103, 096102 (2009)]. The proposed numerical approach removes the logarithmic singularity of the kernel function. Complete expressions of the self-consistent correlation potential and of the stress tensor are given. Combined with various choices of exchange functionals, five versions of van der Waals density functionals are implemented. Applications to the computation of the interaction energy of the benzene-water complex and to the computation of the equilibrium cell parameters of the benzene crystal are presented. As an example of crystal structure calculation involving a mixture of hydrogen bonding and dispersion interactions, we compute the equilibrium structure of two polymorphs of aspirin (2-acetoxybenzoic acid, C9H8O4) in the P21/c monoclinic structure.

  7. Role of the van der Waals interaction in atom-diatom reaction dynamics at low temperatures

    NASA Astrophysics Data System (ADS)

    Weck, Philippe F.; Balakrishnan, Naduvalath; Brandao, Joao; Rosa, Carla; Wang, Wenli

    2006-03-01

    Quantum-mechanical scattering calculations are reported for the O(^3P)+H2 collision at energies close to the reaction threshold with emphasis on the sensitivity of the reaction dynamics to the van der Waals interaction. The dynamics has been investigated using the lowest ^3 A'' GLDP potential energy surface developed by Rogers et al. [J. Phys. Chem. A 104, 2308 (2000)] and its recent BMS1 and BMS2 extensions by Brandão et al. [J. Chem. Phys. 121, 8861 (2004)] which explicitly include the van der Waals interaction. Quasiclassical trajectory calculations on all three potential energy surfaces are also reported to explore the validity of this method near the reaction threshold and to assess the importance of quantum effects at low temperatures.

  8. Exfoliation of natural van der Waals heterostructures to a single unit cell thickness

    PubMed Central

    Velický, Matěj; Toth, Peter S.; Rakowski, Alexander M.; Rooney, Aidan P.; Kozikov, Aleksey; Woods, Colin R.; Mishchenko, Artem; Fumagalli, Laura; Yin, Jun; Zólyomi, Viktor; Georgiou, Thanasis; Haigh, Sarah J.; Novoselov, Kostya S.; Dryfe, Robert A. W.

    2017-01-01

    Weak interlayer interactions in van der Waals crystals facilitate their mechanical exfoliation to monolayer and few-layer two-dimensional materials, which often exhibit striking physical phenomena absent in their bulk form. Here we utilize mechanical exfoliation to produce a two-dimensional form of a mineral franckeite and show that the phase segregation of chemical species into discrete layers at the sub-nanometre scale facilitates franckeite's layered structure and basal cleavage down to a single unit cell thickness. This behaviour is likely to be common in a wider family of complex minerals and could be exploited for a single-step synthesis of van der Waals heterostructures, as an alternative to artificial stacking of individual two-dimensional crystals. We demonstrate p-type electrical conductivity and remarkable electrochemical properties of the exfoliated crystals, showing promise for a range of applications, and use the density functional theory calculations of franckeite's electronic band structure to rationalize the experimental results. PMID:28194026

  9. First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Wang, Xiaoming; Zebarjadi, Mona; Esfarjani, Keivan

    2016-08-01

    This work aims at understanding solid-state energy conversion and transport in layered (van der Waals) heterostructures in contact with metallic electrodes via a first-principles approach. As an illustration, a graphene/phosphorene/graphene heterostructure in contact with gold electrodes is studied by using density functional theory (DFT)-based first principles calculations combined with real space Green's function (GF) formalism. We show that for a monolayer phosphorene, quantum tunneling dominates the transport. By adding more phosphorene layers, one can switch from tunneling-dominated transport to thermionic-dominated transport, resulting in transporting more heat per charge carrier, thus, enhancing the cooling coefficient of performance. The use of layered van der Waals heterostructures has two advantages: (a) thermionic transport barriers can be tuned by changing the number of layers, and (b) thermal conductance across these non-covalent structures is very weak. The phonon thermal conductance of the present van der Waals heterostructure is found to be 4.1 MW m-2 K-1 which is one order of magnitude lower than the lowest value for that of covalently-bonded interfaces. The thermionic coefficient of performance for the proposed device is 18.5 at 600 K corresponding to an equivalent ZT of 0.13, which is significant for nanoscale devices. This study shows that layered van der Waals structures have great potential to be used as solid-state energy-conversion devices.This work aims at understanding solid-state energy conversion and transport in layered (van der Waals) heterostructures in contact with metallic electrodes via a first-principles approach. As an illustration, a graphene/phosphorene/graphene heterostructure in contact with gold electrodes is studied by using density functional theory (DFT)-based first principles calculations combined with real space Green's function (GF) formalism. We show that for a monolayer phosphorene, quantum tunneling dominates the

  10. Steady dynamics of exothermic chemical wave fronts in van der Waals fluids.

    PubMed

    Dumazer, G; Antoine, C; Lemarchand, A; Nowakowski, B

    2009-12-01

    We study the steady dynamics of an exothermic Fisher-Kolmogorov-Petrovsky-Piskunov chemical wave front traveling in a one-dimensional van der Waals fluid. The propagating wave is initiated by a nonuniformity in reactant concentration contrary to usual combustion ignition processes. The heat release and activation energy of the reaction play the role of control parameters. We recently proved that the propagation of an exothermic chemical wave front in a perfect gas displays a forbidden interval of stationary wave front speeds [G. Dumazer, M. Leda, B. Nowakowski, and A. Lemarchand, Phys. Rev. E 78, 016309 (2008)]. We examine how this result is modified for nonideal fluids and determine the effect of the van der Waals parameters and fluid density on the bifurcation between diffusion flames and Chapman-Jouguet detonation waves as heat release increases. Analytical predictions are confirmed by the numerical solution of the hydrodynamic equations including reaction kinetics.

  11. Pattern-free thermal modulator via thermal radiation between Van der Waals materials

    NASA Astrophysics Data System (ADS)

    Liu, Xianglei; Shen, Jiadong; Xuan, Yimin

    2017-10-01

    Modulating heat flux provides a platform for a plethora of emerging devices such as thermal diodes, thermal transistors, and thermal memories. Here, a pattern-free noncontact thermal modulator is proposed based on the mechanical rotation between two Van der Waals films with optical axes parallel to the surfaces. A modulation contrast can reach a value higher than 5 for hexagonal Boron Nitride (hBN) films separated by a nanoscale gap distance. The dominant radiative heat exchange comes from the excitation of both Type I and Type II hyperbolic surface phonon polaritons (HSPhPs) at the vacuum-hBN interface for different orientations, while the large modulation contrast is mainly attributed to the mismatching Type I HSPhPs induced by rotation. This work opens the possibility to design cheap thermal modulators without relying on nanofabrication techniques, and paves the way to apply natural Van der Waals materials in manipulating heat currents in an active way.

  12. van der Waals interactions at the nanoscale: The effects of nonlocality

    PubMed Central

    Luo, Yu; Zhao, Rongkuo; Pendry, John B.

    2014-01-01

    Calculated using classical electromagnetism, the van der Waals force increases without limit as two surfaces approach. In reality, the force saturates because the electrons cannot respond to fields of very short wavelength: polarization charges are always smeared out to some degree and in consequence the response is nonlocal. Nonlocality also plays an important role in the optical spectrum and distribution of the modes but introduces complexity into calculations, hindering an analytical solution for interactions at the nanometer scale. Here, taking as an example the case of two touching nanospheres, we show for the first time, to our knowledge, that nonlocality in 3D plasmonic systems can be accurately analyzed using the transformation optics approach. The effects of nonlocality are found to dramatically weaken the field enhancement between the spheres and hence the van der Waals interaction and to modify the spectral shifts of plasmon modes. PMID:25468982

  13. Measuring the thermal boundary resistance of van der Waals contacts using an individual carbon nanotube.

    PubMed

    Hirotani, Jun; Ikuta, Tatsuya; Nishiyama, Takashi; Takahashi, Koji

    2013-01-16

    Interfacial thermal transport via van der Waals interaction is quantitatively evaluated using an individual multi-walled carbon nanotube bonded on a platinum hot-film sensor. The thermal boundary resistance per unit contact area was obtained at the interface between the closed end or sidewall of the nanotube and platinum, gold, or a silicon dioxide surface. When taking into consideration the surface roughness, the thermal boundary resistance at the sidewall is found to coincide with that at the closed end. A new finding is that the thermal boundary resistance between a carbon nanotube and a solid surface is independent of the materials within the experimental errors, which is inconsistent with a traditional phonon mismatch model, which shows a clear material dependence of the thermal boundary resistance. Our data indicate the inapplicability of existing phonon models when weak van der Waals forces are dominant at the interfaces.

  14. Universal curves for the van der Waals interaction between single-walled carbon nanotubes.

    PubMed

    Pogorelov, Evgeny G; Zhbanov, Alexander I; Chang, Yia-Chung; Yang, Sung

    2012-01-17

    We report very simple and accurate algebraic expressions for the van der Waals (VDW) potentials and the forces between two parallel and crossed carbon nanotubes. The Lennard-Jones potential for two carbon atoms and the method of the smeared-out approximation suggested by Girifalco were used. It is found that the interaction between parallel and crossed tubes is described by two universal curves for parallel and crossed configurations that do not depend on the van der Waals constants, the angle between tubes, and the surface density of atoms and their nature but only on the dimensionless distance. The explicit functions for equilibrium VDW distances, well depths, and maximal attractive forces have been given. These results may be used as a guide for the analysis of experimental data to investigate the interaction between nanotubes of various natures.

  15. Dielectric response variation and the strength of van der Waals interactions.

    PubMed

    Hopkins, Jaime C; Dryden, Daniel M; Ching, Wai-Yim; French, Roger H; Parsegian, V Adrian; Podgornik, Rudolf

    2014-03-01

    Small changes in the dielectric response of a material result in substantial variations in the Hamaker coefficient of the van der Waals interactions, as demonstrated in a simplified approximate model as well as a realistic example of amorphous silica with and without an exciton peak. Variation of the dielectric response spectra at one particular frequency influences all terms in the Matsubara summation, making the total change in the Hamaker coefficient depend on the spectral changes not only at that frequency but also at the rest of the spectrum, properly weighted. The Matsubara terms most affected by the addition of a single peak are not those close to the position of the added peak, but are distributed doubly non-locally over the entire range of frequencies. A possibility of eliminating van der Waals interactions or at least drastically reducing them by spectral variation in a narrow regime of frequencies thus seems very remote.

  16. van der Waals interactions at the nanoscale: the effects of nonlocality.

    PubMed

    Luo, Yu; Zhao, Rongkuo; Pendry, John B

    2014-12-30

    Calculated using classical electromagnetism, the van der Waals force increases without limit as two surfaces approach. In reality, the force saturates because the electrons cannot respond to fields of very short wavelength: polarization charges are always smeared out to some degree and in consequence the response is nonlocal. Nonlocality also plays an important role in the optical spectrum and distribution of the modes but introduces complexity into calculations, hindering an analytical solution for interactions at the nanometer scale. Here, taking as an example the case of two touching nanospheres, we show for the first time, to our knowledge, that nonlocality in 3D plasmonic systems can be accurately analyzed using the transformation optics approach. The effects of nonlocality are found to dramatically weaken the field enhancement between the spheres and hence the van der Waals interaction and to modify the spectral shifts of plasmon modes.

  17. Exfoliation of natural van der Waals heterostructures to a single unit cell thickness.

    PubMed

    Velický, Matěj; Toth, Peter S; Rakowski, Alexander M; Rooney, Aidan P; Kozikov, Aleksey; Woods, Colin R; Mishchenko, Artem; Fumagalli, Laura; Yin, Jun; Zólyomi, Viktor; Georgiou, Thanasis; Haigh, Sarah J; Novoselov, Kostya S; Dryfe, Robert A W

    2017-02-13

    Weak interlayer interactions in van der Waals crystals facilitate their mechanical exfoliation to monolayer and few-layer two-dimensional materials, which often exhibit striking physical phenomena absent in their bulk form. Here we utilize mechanical exfoliation to produce a two-dimensional form of a mineral franckeite and show that the phase segregation of chemical species into discrete layers at the sub-nanometre scale facilitates franckeite's layered structure and basal cleavage down to a single unit cell thickness. This behaviour is likely to be common in a wider family of complex minerals and could be exploited for a single-step synthesis of van der Waals heterostructures, as an alternative to artificial stacking of individual two-dimensional crystals. We demonstrate p-type electrical conductivity and remarkable electrochemical properties of the exfoliated crystals, showing promise for a range of applications, and use the density functional theory calculations of franckeite's electronic band structure to rationalize the experimental results.

  18. Microwave spectra of van der Waals complexes of importance in planetary atmospheres

    NASA Technical Reports Server (NTRS)

    Suenram, R. D.; Lovas, F. J.

    1990-01-01

    The Fourier-transform Fabry-Perot pulsed-molecular-beam microwave spectrometer at NIST was used to study the microwave spectra of a number of molecular dimers and trimers that may be present in planetary atmospheres. The weak van der Waals bonds associated with these species usually give rise to rotational-tunneling splittings in the microwave spectra. The microwave spectrum of the water dimer species was used to illustrate the complications that can arise in the study of the rotational spectra of these loosely bound species. In addition to the water dimer species, the microwave spectra of the following hydrogen-bonded and van der Waals complexes were studied: (CO2)2-H2O, CO2-(H2O)2, CO2-H2S, N2-H2O, CO-H2O, SO2-H2O, and O3-H2O.

  19. Exact traveling wave solutions of the van der Waals normal form for fluidized granular matter

    NASA Astrophysics Data System (ADS)

    Abourabia, A. M.; Morad, A. M.

    2015-11-01

    Analytical solutions of the van der Waals normal form for fluidized granular media have been done to study the phase separation phenomenon by using two different exact methods. The Painlevé analysis is discussed to illustrate the integrability of the model equation. An auto-Bäcklund transformation is presented via the truncated expansion and symbolic computation. The results show that the exact solutions of the model introduce solitary waves of different types. The solutions of the hydrodynamic model and the van der Waals equation exhibit a behavior similar to the one observed in molecular dynamic simulations such that two pairs of shock and rarefaction waves appear and move away, giving rise to the bubbles. The dispersion properties and the relation between group and phase velocities of the model equation are studied using the plane wave assumption. The diagrams are drawn to illustrate the physical properties of the exact solutions, and indicate their stability and bifurcation.

  20. Van der Waals force: a dominant factor for reactivity of graphene.

    PubMed

    Lee, Jong Hak; Avsar, Ahmet; Jung, Jeil; Tan, Jun You; Watanabe, K; Taniguchi, T; Natarajan, Srinivasan; Eda, Goki; Adam, Shaffique; Castro Neto, Antonio H; Özyilmaz, Barbaros

    2015-01-14

    Reactivity control of graphene is an important issue because chemical functionalization can modulate graphene's unique mechanical, optical, and electronic properties. Using systematic optical studies, we demonstrate that van der Waals interaction is the dominant factor for the chemical reactivity of graphene on two-dimensional (2D) heterostructures. A significant enhancement in the chemical stability of graphene is achieved by replacing the common SiO2 substrate with 2D crystals such as an additional graphene layer, WS2, MoS2, or h-BN. Our theoretical and experimental results show that its origin is a strong van der Waals interaction between the graphene layer and the 2D substrate. This results in a high resistive force on graphene toward geometric lattice deformation. We also demonstrate that the chemical reactivity of graphene can be controlled by the relative lattice orientation with respect to the substrates and thus can be used for a wide range of applications including hydrogen storage.

  1. Van der Waals heterostructure of phosphorene and hexagonal boron nitride: First-principles modeling

    NASA Astrophysics Data System (ADS)

    Peng, Zhang; Jing, Wang; Xiang-Mei, Duan

    2016-03-01

    We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure. Projected supported by the National Natural Science Foundation of China (Grant No. 11574167), the New Century 151 Talents Project of Zhejiang Province,China, and the K. C. Wong Magna Foundation in Ningbo University, China.

  2. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

    SciTech Connect

    Angyan, Janos G.; Gerber, Iann C.; Savin, Andreas; Toulouse, Julien

    2005-07-15

    Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a 'range-separated hybrid' functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers.

  3. Electrical and optical properties of SnS2/WSe2 van der Waals Heterojunction FETs

    NASA Astrophysics Data System (ADS)

    Zubair, Ahmad; Nourbakhsh, Amirhasan; Dresselhaus, Mildred; Palacios, Tomas

    Two dimensional crystals based on atomically thin films of transition metal dichalcogenides offer an exciting platform for various optoelectronic applications. Their unique crystal properties make them particularly attractive for van der Waals heterostructures which open up an additional degree of freedom to tailor the material properties into new physics and device applications. In this work, we explore, for the first time, the optoelectronic properties of van der Waals SnS2/WSe2 heterojunction. WSe2 is an ambipolar semiconductor while SnS2 is an n-type wide bandgap semiconductor. We use the pickup and dry transfer methods to fabricate SnS2/WSe2 heterojunction transistors (hetero-FETs). We observe negative differential transconductance in the SnS2/WSe2 hetero-FET. Also, the heterostructure couples strongly to incident light and shows high photovoltaic responsivity which can find applications in nano-devices such as photo-detectors and solar cells.

  4. Two dimensional graphene nanogenerator by coulomb dragging: Moving van der Waals heterostructure

    NASA Astrophysics Data System (ADS)

    Zhong, Huikai; Li, Xiaoqiang; Wu, Zhiqian; Zhang, Shengjiao; Xu, Zhijuan; Chen, Hongsheng; Lin, Shisheng

    2015-06-01

    Harvesting energy from environment is the current focus of scientific community. Here, we demonstrate a graphene nanogenerator, which is based on moving van der Waals heterostructure formed between graphene and two dimensional (2D) graphene oxide (GO). This nanogenerator can convert mechanical energy into electricity with a voltage output of around 10 mV. Systematic experiments reveal the generated electricity originates from the coulomb interaction induced momentum transfer between 2D GO and holes in graphene. 2D boron nitride was also demonstrated to be effective in the framework of moving van der Waals heterostructure nanogenerator. This investigation of nanogenerator based on the interaction between 2D macromolecule materials will be important to understand the origin of the flow-induced potential in nanomaterials and may have great potential in practical applications.

  5. FAST TRACK COMMUNICATION: A variational principle behind the van der Waals picture of strongly coupled plasmas

    NASA Astrophysics Data System (ADS)

    Frusawa, Hiroshi

    2009-02-01

    Various strong coupling theories of the one-component plasma have successfully predicted the thermodynamic and structural properties by separating the Coulomb potential into short- and long-ranged parts in ad hoc ways. Moreover, it has been demonstrated that the density-density correlation function in a mimic system with only short-ranged interactions resembles that of the full Coulomb system, revealing that the van der Waals picture applies to the strongly coupled Coulomb systems. Here we present a variational theory forming the basis of the van der Waals picture. Our approach provides hybrid formulations which combine both the liquid state theory and statistical field theory; essential use is made of the coarse-grained system with only the long-ranged part of Coulomb interactions as a reference system in introducing both the lower bound variational principle and strong coupling expansion.

  6. Van der Waals model for phase transitions in thermoresponsive surface films.

    PubMed

    McCoy, John D; Curro, John G

    2009-05-21

    Phase transitions in polymeric surface films are studied with a simple model based on the van der Waals equation of state. Each chain is modeled by a single bead attached to the surface by an entropic-Hooke's law spring. The surface coverage is controlled by adjusting the chemical potential, and the equilibrium density profile is calculated with density functional theory. The interesting feature of this model is the multivalued nature of the density profile seen at low temperature. This van der Waals loop behavior is resolved with a Maxwell construction between a high-density phase near the wall and a low-density phase in a "vertical" phase transition. Signatures of the phase transition in experimentally measurable quantities are then found. Numerical calculations are presented for isotherms of surface pressure, for the Poisson ratio, and for the swelling ratio.

  7. Production of Protonated Methanol Ions Via Intermolecular Reactions within Van der Waals Clusters of Dime Dimethyl Ether. Revision

    DTIC Science & Technology

    1990-02-02

    preparation (17) This result also suggests that the protonated methanol ion is not produced via a reaction between the DME cluster and a water impurity. In...include Security Classification) Production ol Protonated Methanol Ions via "Intermolecular" Reactions within van der Waals Clusters of Dimethyl Ether...2/90 Production of Protonated Methanol Ions via "Intermolecular" Reactions within van der Waals Clusters of Dimethyl Ether M. Todd Coolbaugh, William

  8. Thin Film Evaporation Model with Retarded Van Der Waals Interaction (Postprint)

    DTIC Science & Technology

    2013-11-01

    failing to comply with a collection of information if it does not display a currently valid OMB control number . PLEASE DO NOT RETURN YOUR FORM TO THE...April 2013 4. TITLE AND SUBTITLE THIN FILM EVAPORATION MODEL WITH RETARDED VAN DER WAALS INTERACTION (POSTPRINT) 5a. CONTRACT NUMBER In-house 5b...GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 62203F 6. AUTHOR(S) Michael Hanchak, Marlin D. Vangsness, and Jamie S. Ervin (University of Dayton

  9. Quasi-1D van der Waals materials as high current-density local interconnects (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Stolyarov, Maxim; Aytan, Ece; Bloodgood, Matthew; Salguero, Tina T.; Balandin, Alexander A.

    2016-09-01

    The continuous downscaling of interconnect dimensions in combination with the introduction of low-k dielectrics has increased the number of heat dissipation, integration and reliability challenges in modern electronics. As a result, there is a strong need for new materials that have high current-carrying capacity for applications as nanoscale interconnects. In this presentation, we show that quasi-one-dimensional (1D) van der Waals metals such as TaSe3 have excellent breakdown current density exceeding that of 5 MA/cm2. This value is above that currently achievable in conventional copper or aluminum wires. The quasi-1D van der Waals materials are characterized by strong bonds along one dimension and weak van der Waals bonds along two other dimensions. The material for this study was grown by the chemical vapor transport (CVT) method. Both mechanical and chemical exfoliation methods were used to fabricate nanowires with lateral dimensions below 100 nm. The dimensions of the quasi-1D nanowires were verified with scanning electron microscopy (SEM) and atomic force microscopy (AFM). The metal (Ti/Au) contacts for the electrical characterization were deposited using electron beam evaporation (EBE). The measurements were conducted on a number of prototype interconnects with multiple electric contacts to ensure reproducibility. The obtained results suggest that quasi-1D van der Waals metals present a feasible alternative to conventional copper interconnects in terms of the current-carrying capacity and the breakdown current-density. This work was supported, in part, by the SRC and DARPA through STARnet Center for Function Accelerated nanoMaterial Engineering (FAME).

  10. Controlled Synthesis of Organic/Inorganic van der Waals Solid for Tunable Light-Matter Interactions.

    PubMed

    Niu, Lin; Liu, Xinfeng; Cong, Chunxiao; Wu, Chunyang; Wu, Di; Chang, Tay Rong; Wang, Hong; Zeng, Qingsheng; Zhou, Jiadong; Wang, Xingli; Fu, Wei; Yu, Peng; Fu, Qundong; Najmaei, Sina; Zhang, Zhuhua; Yakobson, Boris I; Tay, Beng Kang; Zhou, Wu; Jeng, Horng Tay; Lin, Hsin; Sum, Tze Chien; Jin, Chuanhong; He, Haiyong; Yu, Ting; Liu, Zheng

    2015-12-16

    High-quality organic and inorganic van der Waals (vdW) solids are realized using methylammonium lead halide (CH3 NH3 PbI3 ) as the organic part (organic perovskite) and 2D inorganic monolayers as counterparts. By stacking on various 2D monolayers, the vdW solids exhibit dramatically different light emissions. Futhermore, organic/h-BN vdW solid arrays are patterned for red-light emission.

  11. Van der Waals density functional study of water binding in metal-organic frameworks

    NASA Astrophysics Data System (ADS)

    Lee, Kyuho; Smit, Berend; Neaton, Jeffrey B.

    2013-03-01

    Metal-organic frameworks (MOFs) are promising candidate materials for gas storage, gas separation and catalysis. However, MOFs are vulnerable to humid air and effective surface area drops dramatically on an exposure to water. In this theoretical study, we investigate the interaction of single water molecule with MOF-74 on different binding sites by using van der Waals density functionals. We also explore how different type of metal cations affect the interaction.

  12. The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

    DOE PAGES

    Wang, Han; Bang, Junhyeok; Sun, Yiyang; ...

    2016-05-10

    Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the

  13. The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

    SciTech Connect

    Wang, Han; Bang, Junhyeok; Sun, Yiyang; West, Damien; Meunier, Vincent; Zhang, Shengbai; Liang, Linagbo

    2016-05-10

    Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherent charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface

  14. Van der Waals equation of state revisited: importance of the dispersion correction.

    PubMed

    de Visser, Sam P

    2011-04-28

    One of the most basic equations of state describing nonideal gases and liquids is the van der Waals equation of state, and as a consequence, it is generally taught in most first year undergraduate chemistry courses. In this work, we show that the constants a and b in the van der Waals equation of state are linearly proportional to the polarizability volume of the molecules in a gas or liquid. Using this information, a new thermodynamic one-parameter equation of state is derived that contains experimentally measurable variables and physics constants only. This is the first equation of state apart from the Ideal Gas Law that contains experimentally measurable variables and physics constants only, and as such, it may be a very useful and practical equation for the description of dilute gases and liquids. The modified van der Waals equation of state describes pV as the sum of repulsive and attractive intermolecular interaction energies that are represented by an exponential repulsion function between the electron clouds of the molecules and a London dispersion component, respectively. The newly derived equation of state is tested against experimental data for several gas and liquid examples, and the agreement is satisfactory. The description of the equation of state as a one-parameter function also has implications on other thermodynamic functions, such as critical parameters, virial coefficients, and isothermal compressibilities. Using our modified van der Waals equation of state, we show that all of these properties are a function of the molecular polarizability volume. Correlations of experimental data confirm the derived proportionalities.

  15. Electronic spectroscopy of large van der waals molecules by resonant two-photon ionization

    NASA Astrophysics Data System (ADS)

    Leutwyler, Samuel; Even, Uzi; Jortner, Joshua

    1982-03-01

    Tunable laser two-photon ionization of large van der Waals molecules, combined with time-of-flight mass spectroscopy. was applied to the identification of the electronic origin and of some low vibrational excitations of the S 0 — S 1 electronic transition of fluorene·Ar 1, fluorene·Ar 2 and fluorene·Kr 1 produced in supersonic expansions.

  16. A Van der Waals-like theory of plasma double layers

    NASA Technical Reports Server (NTRS)

    Katz, Ira; Davis, V. A.

    1989-01-01

    A theory describing plasma double layers in terms of multiple roots of the charge density expression is presented. The theory presented uses the fact that equilibrium plasmas shield small potential perturbations linearly; for high potentials, the shielding decreases. The approach is analogous to Van der Waals' theory of simple fluids in which inclusion of approximate expressions for both excluded volume and long range attractive forces sufficiently describes the first-order liquid-gas phase transition.

  17. Passivation of Black Phosphorus via Self-Assembled Organic Monolayers by van der Waals Epitaxy.

    PubMed

    Zhao, Yinghe; Zhou, Qionghua; Li, Qiang; Yao, Xiaojing; Wang, Jinlan

    2017-02-01

    An effective passivation approach to protect black phosphorus (BP) from degradation based on multi-scale simulations is proposed. The self-assembly of perylene-3,4,9,10-tetracarboxylic dianhydride monolayers via van der Waals epitaxy on BP does not break the original electronic properties of BP. The passivation layer thickness is only 2 nm. This study opens up a new pathway toward fine passivation of BP.

  18. Van der Waals Type Model and Structure in π-p Elastic Scattering at High Energies

    NASA Astrophysics Data System (ADS)

    Aleem, F.

    1982-10-01

    The most recent measurement of the angular distribution for π-p elastic scattering at pL =50 and 200 GeV/c which show a structure near -t ≈ 4(GeV/c)2, with squared four momentum transfer -t extended to 10(GeV/c)2, and the total cross section data for 50 ≤ pL ≤ 370 GeV/c have been simultaneously explained by using Van der Waal's type model.

  19. EXPERIMENTAL AND THEORETICAL STUDIES OF THE CN-AR VAN DER WAALS COMPLEX

    USDA-ARS?s Scientific Manuscript database

    The CN-Ar van der Waals complex has been observed using B2E+-X2E+ and A2II-X2E+ electronic transitions. The spectra yielded a dissociation energy of D0"=109+2 cm1 and a zero point rational constant of B0"=0.067+0.005 cm-1 for CN(x)-Ar. The dissociation energy for Cn(A)-Ar was found to be D0"=132+2...

  20. van der Waals epitaxy and photoresponse of two-dimensional CdSe plates

    NASA Astrophysics Data System (ADS)

    Zhu, Dan-Dan; Xia, Jing; Wang, Lei; Li, Xuan-Ze; Tian, Li-Feng; Meng, Xiang-Min

    2016-06-01

    Here we demonstrate the first growth of two-dimensional (2D) single-crystalline CdSe plates on mica substrates via van der Waals epitaxy. The as-synthesized 2D plates exhibit hexagonal, truncated triangular and triangular shapes with the lateral size around several microns. Photodetectors based on 2D CdSe plates present a fast response time of 24 ms, revealing that 2D CdSe is a promising building block for ultrathin optoelectronic devices.

  1. Large area molybdenum disulphide- epitaxial graphene vertical Van der Waals heterostructures

    PubMed Central

    Pierucci, Debora; Henck, Hugo; Naylor, Carl H.; Sediri, Haikel; Lhuillier, Emmanuel; Balan, Adrian; Rault, Julien E.; Dappe, Yannick J.; Bertran, François; Fèvre, Patrick Le; Johnson, A. T. Charlie; Ouerghi, Abdelkarim

    2016-01-01

    Two-dimensional layered transition metal dichalcogenides (TMDCs) show great potential for optoelectronic devices due to their electronic and optical properties. A metal-semiconductor interface, as epitaxial graphene - molybdenum disulfide (MoS2), is of great interest from the standpoint of fundamental science, as it constitutes an outstanding platform to investigate the interlayer interaction in van der Waals heterostructures. Here, we study large area MoS2-graphene-heterostructures formed by direct transfer of chemical-vapor deposited MoS2 layer onto epitaxial graphene/SiC. We show that via a direct transfer, which minimizes interface contamination, we can obtain high quality and homogeneous van der Waals heterostructures. Angle-resolved photoemission spectroscopy (ARPES) measurements combined with Density Functional Theory (DFT) calculations show that the transition from indirect to direct bandgap in monolayer MoS2 is maintained in these heterostructures due to the weak van der Waals interaction with epitaxial graphene. A downshift of the Raman 2D band of the graphene, an up shift of the A1g peak of MoS2 and a significant photoluminescence quenching are observed for both monolayer and bilayer MoS2 as a result of charge transfer from MoS2 to epitaxial graphene under illumination. Our work provides a possible route to modify the thin film TDMCs photoluminescence properties via substrate engineering for future device design. PMID:27246929

  2. The hot pick-up technique for batch assembly of van der Waals heterostructures

    PubMed Central

    Pizzocchero, Filippo; Gammelgaard, Lene; Jessen, Bjarke S.; Caridad, José M.; Wang, Lei; Hone, James; Bøggild, Peter; Booth, Timothy J.

    2016-01-01

    The assembly of individual two-dimensional materials into van der Waals heterostructures enables the construction of layered three-dimensional materials with desirable electronic and optical properties. A core problem in the fabrication of these structures is the formation of clean interfaces between the individual two-dimensional materials which would affect device performance. We present here a technique for the rapid batch fabrication of van der Waals heterostructures, demonstrated by the controlled production of 22 mono-, bi- and trilayer graphene stacks encapsulated in hexagonal boron nitride with close to 100% yield. For the monolayer devices, we found semiclassical mean-free paths up to 0.9 μm, with the narrowest samples showing clear indications of the transport being affected by boundary scattering. The presented method readily lends itself to fabrication of van der Waals heterostructures in both ambient and controlled atmospheres, while the ability to assemble pre-patterned layers paves the way for complex three-dimensional architectures. PMID:27305833

  3. Molecular recognition by van der Waals interaction between polymers with sequence-specific polarizabilities

    NASA Astrophysics Data System (ADS)

    Lu, Bing-Sui; Naji, Ali; Podgornik, Rudolf

    2015-06-01

    We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each polymer has a quenched-in polarizability sequence which reflects, for example, the polynucleotide sequence of a double-stranded DNA molecule, we study the van der Waals interaction energy between a pair of such polymers with rod-like structure for the cases where their respective polarizability sequences are (i) distinct and (ii) identical, with both zero and non-zero correlation length of the polarizability correlator along the polymer backbones in the latter case. For identical polymers, we find a novel r-5 scaling behavior of the van der Waals interaction energy for small inter-polymer separation r, in contradistinction to the r-4 scaling behavior of distinct polymers, with furthermore a pronounced angular dependence favoring attraction between sufficiently aligned identical polymers. Such behavior can assist the molecular recognition between polymers.

  4. Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules

    NASA Astrophysics Data System (ADS)

    Dobson, John F.; Savin, Andreas; Ángyán, János G.; Liu, Ru-Fen

    2016-11-01

    We consider the zero-temperature van der Waals (vdW) interaction between two molecules, each of which has a zero or near-zero electronic gap between a ground state and the first excited state, using a toy model molecule (equilateral H3) as an example. We show that the van der Waals energy between two ground state molecules falls off as D-3 instead of the usual D-6 dependence, when the molecules are separated by distance D. We show that this is caused by a perfect "spooky" correlation between the two fluctuating electric dipoles. The phenomenon is related to, but not the same as, the "resonant" interaction between an electronically excited and a ground state molecule introduced by Eisenschitz and London in 1930. It is also an example of "type C van der Waals non-additivity" recently introduced by one of us [J. F. Dobson, Int. J. Quantum Chem. 114, 1157 (2014)]. Our toy molecule H3 is not stable, but symmetry considerations suggest that a similar vdW phenomenon may be observable, despite Jahn-Teller effects, in molecules with a discrete rotational symmetry and broken inversion symmetry, such as certain metal atom clusters. The motion of the nuclei will need to be included for a definitive analysis of such cases, however.

  5. Study of van der Waals bonding and interactions in metal organic framework materials.

    PubMed

    Zuluaga, Sebastian; Canepa, Pieremanuele; Tan, Kui; Chabal, Yves J; Thonhauser, Timo

    2014-04-02

    Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture and gas sequestration. In all these applications, van der Waals forces dominate the interaction between the small guest molecules and the walls of the MOFs. In this review article, we describe how a combined theoretical and experimental approach can successfully be used to study those weak interactions and elucidate the adsorption mechanisms important for various applications. On the theory side, we show that, while standard density functional theory is not capable of correctly describing van der Waals interactions, functionals especially designed to include van der Waals forces exist, yielding results in remarkable agreement with experiment. From the experimental point of view, we show examples in which IR adsorption and Raman spectroscopy are essential to study molecule/MOF interactions. Importantly, we emphasize throughout this review that a combination of theory and experiment is crucial to effectively gain further understanding. In particular, we review such combined studies for the adsorption mechanism of small molecules in MOFs, the chemical stability of MOFs under humid conditions, water cluster formation inside MOFs, and the diffusion of small molecules into MOFs. The understanding of these phenomena is critical for the rational design of new MOFs with desired properties.

  6. The effects of van der Waals attractions on cloud droplet growth by coalescence

    NASA Technical Reports Server (NTRS)

    Rogers, Jan R.; Davis, Robert H.

    1990-01-01

    The inclusion of van der Waals attractions in the interaction between cloud droplets has been recently shown to significantly increase the collision efficiencies of the smaller droplets. In the current work, these larger values for the collision efficiencies are used in a population dynamics model of the droplet size distribution evolution with time, in hopes of at least partially resolving the long-standing paradox in cloud microphysics that predicted rates of the onset of precipitation are generally much lower than those which are observed. Evolutions of several initial cloud droplet spectra have been tracked in time. Size evolutions are compared as predicted from the use of collision efficiencies computed using two different models to allow for droplet-droplet contact: one which considers slip flow effects only, and one which considers the combined effects of van der Waals forces and slip flow. The rate at which the droplet mass density function shifts to larger droplet sizes is increased by typically 20-25 percent, when collision efficiencies which include van der Waals forces are used.

  7. Thermogeometric description of the van der Waals like phase transition in AdS black holes

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Krishnakanta; Majhi, Bibhas Ranjan

    2017-05-01

    It is well known that by interpreting the cosmological constant as the pressure, the anti-de Sitter black holes behave as the van der Waals thermodynamic system. In this case, like a phase transition from vapor to liquid in a usual van der Waals system, black holes also change phases about a critical point in the P -V picture, where P is the pressure and V is the thermodynamic volume. Here, we give a geometrical description of this phase transition. Defining the relevant Legendre-invariant thermogeometrics corresponding to the two criticality conditions, which determine the critical values of respective thermodynamical entities, we show that the critical point refers to the divergence of the Ricci scalars calculated from these metrics. The similar descriptions are also provided for the other two pictures of the van der Waals like phase transition: one is T -S and the other one is Y -X where T , S , X and Y are temperature, entropy, generalized force and generalized displacement (i.e. potential corresponding to external charge, respectively). The whole discussion is very general as no specific black-hole metric is being used.

  8. Molecular recognition by van der Waals interaction between polymers with sequence-specific polarizabilities.

    PubMed

    Lu, Bing-Sui; Naji, Ali; Podgornik, Rudolf

    2015-06-07

    We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each polymer has a quenched-in polarizability sequence which reflects, for example, the polynucleotide sequence of a double-stranded DNA molecule, we study the van der Waals interaction energy between a pair of such polymers with rod-like structure for the cases where their respective polarizability sequences are (i) distinct and (ii) identical, with both zero and non-zero correlation length of the polarizability correlator along the polymer backbones in the latter case. For identical polymers, we find a novel r(-5) scaling behavior of the van der Waals interaction energy for small inter-polymer separation r, in contradistinction to the r(-4) scaling behavior of distinct polymers, with furthermore a pronounced angular dependence favoring attraction between sufficiently aligned identical polymers. Such behavior can assist the molecular recognition between polymers.

  9. The effects of van der Waals attractions on cloud droplet growth by coalescence

    NASA Technical Reports Server (NTRS)

    Rogers, Jan R.; Davis, Robert H.

    1990-01-01

    The inclusion of van der Waals attractions in the interaction between cloud droplets has been recently shown to significantly increase the collision efficiencies of the smaller droplets. In the current work, these larger values for the collision efficiencies are used in a population dynamics model of the droplet size distribution evolution with time, in hopes of at least partially resolving the long-standing paradox in cloud microphysics that predicted rates of the onset of precipitation are generally much lower than those which are observed. Evolutions of several initial cloud droplet spectra have been tracked in time. Size evolutions are compared as predicted from the use of collision efficiencies computed using two different models to allow for droplet-droplet contact: one which considers slip flow effects only, and one which considers the combined effects of van der Waals forces and slip flow. The rate at which the droplet mass density function shifts to larger droplet sizes is increased by typically 20-25 percent, when collision efficiencies which include van der Waals forces are used.

  10. van der Waals torque and force between dielectrically anisotropic layered media.

    PubMed

    Lu, Bing-Sui; Podgornik, Rudolf

    2016-07-28

    We analyse van der Waals interactions between a pair of dielectrically anisotropic plane-layered media interacting across a dielectrically isotropic solvent medium. We develop a general formalism based on transfer matrices to investigate the van der Waals torque and force in the limit of weak birefringence and dielectric matching between the ordinary axes of the anisotropic layers and the solvent. We apply this formalism to study the following systems: (i) a pair of single anisotropic layers, (ii) a single anisotropic layer interacting with a multilayered slab consisting of alternating anisotropic and isotropic layers, and (iii) a pair of multilayered slabs each consisting of alternating anisotropic and isotropic layers, looking at the cases where the optic axes lie parallel and/or perpendicular to the plane of the layers. For the first case, the optic axes of the oppositely facing anisotropic layers of the two interacting slabs generally possess an angular mismatch, and within each multilayered slab the optic axes may either be the same or undergo constant angular increments across the anisotropic layers. In particular, we examine how the behaviors of the van der Waals torque and force can be "tuned" by adjusting the layer thicknesses, the relative angular increment within each slab, and the angular mismatch between the slabs.

  11. Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules.

    PubMed

    Dobson, John F; Savin, Andreas; Ángyán, János G; Liu, Ru-Fen

    2016-11-28

    We consider the zero-temperature van der Waals (vdW) interaction between two molecules, each of which has a zero or near-zero electronic gap between a ground state and the first excited state, using a toy model molecule (equilateral H3) as an example. We show that the van der Waals energy between two ground state molecules falls off as D(-3) instead of the usual D(-6) dependence, when the molecules are separated by distance D. We show that this is caused by a perfect "spooky" correlation between the two fluctuating electric dipoles. The phenomenon is related to, but not the same as, the "resonant" interaction between an electronically excited and a ground state molecule introduced by Eisenschitz and London in 1930. It is also an example of "type C van der Waals non-additivity" recently introduced by one of us [J. F. Dobson, Int. J. Quantum Chem. 114, 1157 (2014)]. Our toy molecule H3 is not stable, but symmetry considerations suggest that a similar vdW phenomenon may be observable, despite Jahn-Teller effects, in molecules with a discrete rotational symmetry and broken inversion symmetry, such as certain metal atom clusters. The motion of the nuclei will need to be included for a definitive analysis of such cases, however.

  12. The hot pick-up technique for batch assembly of van der Waals heterostructures.

    PubMed

    Pizzocchero, Filippo; Gammelgaard, Lene; Jessen, Bjarke S; Caridad, José M; Wang, Lei; Hone, James; Bøggild, Peter; Booth, Timothy J

    2016-06-16

    The assembly of individual two-dimensional materials into van der Waals heterostructures enables the construction of layered three-dimensional materials with desirable electronic and optical properties. A core problem in the fabrication of these structures is the formation of clean interfaces between the individual two-dimensional materials which would affect device performance. We present here a technique for the rapid batch fabrication of van der Waals heterostructures, demonstrated by the controlled production of 22 mono-, bi- and trilayer graphene stacks encapsulated in hexagonal boron nitride with close to 100% yield. For the monolayer devices, we found semiclassical mean-free paths up to 0.9 μm, with the narrowest samples showing clear indications of the transport being affected by boundary scattering. The presented method readily lends itself to fabrication of van der Waals heterostructures in both ambient and controlled atmospheres, while the ability to assemble pre-patterned layers paves the way for complex three-dimensional architectures.

  13. Large area molybdenum disulphide- epitaxial graphene vertical Van der Waals heterostructures.

    PubMed

    Pierucci, Debora; Henck, Hugo; Naylor, Carl H; Sediri, Haikel; Lhuillier, Emmanuel; Balan, Adrian; Rault, Julien E; Dappe, Yannick J; Bertran, François; Fèvre, Patrick Le; Johnson, A T Charlie; Ouerghi, Abdelkarim

    2016-06-01

    Two-dimensional layered transition metal dichalcogenides (TMDCs) show great potential for optoelectronic devices due to their electronic and optical properties. A metal-semiconductor interface, as epitaxial graphene - molybdenum disulfide (MoS2), is of great interest from the standpoint of fundamental science, as it constitutes an outstanding platform to investigate the interlayer interaction in van der Waals heterostructures. Here, we study large area MoS2-graphene-heterostructures formed by direct transfer of chemical-vapor deposited MoS2 layer onto epitaxial graphene/SiC. We show that via a direct transfer, which minimizes interface contamination, we can obtain high quality and homogeneous van der Waals heterostructures. Angle-resolved photoemission spectroscopy (ARPES) measurements combined with Density Functional Theory (DFT) calculations show that the transition from indirect to direct bandgap in monolayer MoS2 is maintained in these heterostructures due to the weak van der Waals interaction with epitaxial graphene. A downshift of the Raman 2D band of the graphene, an up shift of the A1g peak of MoS2 and a significant photoluminescence quenching are observed for both monolayer and bilayer MoS2 as a result of charge transfer from MoS2 to epitaxial graphene under illumination. Our work provides a possible route to modify the thin film TDMCs photoluminescence properties via substrate engineering for future device design.

  14. Periodic potentials in hybrid van der Waals heterostructures formed by supramolecular lattices on graphene

    PubMed Central

    Gobbi, Marco; Bonacchi, Sara; Lian, Jian X.; Liu, Yi; Wang, Xiao-Ye; Stoeckel, Marc-Antoine; Squillaci, Marco A.; D'Avino, Gabriele; Narita, Akimitsu; Müllen, Klaus; Feng, Xinliang; Olivier, Yoann; Beljonne, David; Samorì, Paolo; Orgiu, Emanuele

    2017-01-01

    The rise of 2D materials made it possible to form heterostructures held together by weak interplanar van der Waals interactions. Within such van der Waals heterostructures, the occurrence of 2D periodic potentials significantly modifies the electronic structure of single sheets within the stack, therefore modulating the material properties. However, these periodic potentials are determined by the mechanical alignment of adjacent 2D materials, which is cumbersome and time-consuming. Here we show that programmable 1D periodic potentials extending over areas exceeding 104 nm2 and stable at ambient conditions arise when graphene is covered by a self-assembled supramolecular lattice. The amplitude and sign of the potential can be modified without altering its periodicity by employing photoreactive molecules or their reaction products. In this regard, the supramolecular lattice/graphene bilayer represents the hybrid analogue of fully inorganic van der Waals heterostructures, highlighting the rich prospects that molecular design offers to create ad hoc materials. PMID:28322229

  15. Multiple critical points and liquid liquid equilibria from the van der Waals like equations of state

    NASA Astrophysics Data System (ADS)

    Artemenko, Sergey; Lozovsky, Taras; Mazur, Victor

    2008-06-01

    The principal aim of this work is a comprehensive analysis of the phase diagram of water via the van der Waals like equations of state (EoSs) which are considered as superpositions of repulsive and attractive forces. We test more extensively the modified van der Waals EoS (MVDW) proposed by Skibinski et al (2004 Phys. Rev. E 69 061206) and refine this model by introducing instead of the classical van der Waals repulsive term a very accurate hard sphere EoS over the entire stable and metastable regions (Liu 2006 Preprint cond-mat/0605392). It was detected that the simplest form of MVDW EoS displays a complex phase behavior, including three critical points, and identifies four fluid phases (gas, low density liquid (LDL), high density liquid (HDL), and very high density liquid (VHDL)). Moreover the experimentally observed (Mallamace et al 2007 Proc. Natl Acad. Sci. USA 104 18387) anomalous behavior of the density of water in the deeply supercooled region (a density minimum) is reproduced by the MWDW EoS. An improvement of the repulsive part does not change the topological picture of the phase behavior of water in the wide range of thermodynamic variables. The new parameters set for second and third critical points are recognized by thorough analysis of experimental data for the loci of thermodynamic response function extrema.

  16. Van der Waals interactions: evaluations by use of a statistical mechanical method.

    PubMed

    Høye, Johan S

    2011-10-07

    In this work the induced van der Waals interaction between a pair of neutral atoms or molecules is considered by use of a statistical mechanical method. With use of the Schrödinger equation this interaction can be obtained by standard quantum mechanical perturbation theory to second order. However, the latter is restricted to electrostatic interactions between dipole moments. So with radiating dipole-dipole interaction where retardation effects are important for large separations of the particles, other methods are needed, and the resulting induced interaction is the Casimir-Polder interaction usually obtained by field theory. It can also be evaluated, however, by a statistical mechanical method that utilizes the path integral representation. We here show explicitly by use of this method the equivalence of the Casimir-Polder interaction and the van der Waals interaction based upon the Schrödinger equation. The equivalence is to leading order for short separations where retardation effects can be neglected. In recent works [J. S. Høye, Physica A 389, 1380 (2010); Phys. Rev. E 81, 061114 (2010)], the Casimir-Polder or Casimir energy was added as a correction to calculations of systems like the electron clouds of molecules. The equivalence to van der Waals interactions indicates that the added Casimir energy will improve the accuracy of calculated molecular energies. Thus, we give numerical estimates of this energy including analysis and estimates for the uniform electron gas. © 2011 American Institute of Physics

  17. van der Waals interactions between excited-state atoms and dispersive dielectric surfaces

    NASA Astrophysics Data System (ADS)

    Fichet, M.; Schuller, F.; Bloch, D.; Ducloy, M.

    1995-02-01

    van der Waals interactions between atoms and dielectric surfaces are reinvestigated. To describe the nonretarded interaction potential between a dispersive dielectric surface and an atom in an arbitrary internal energy state, we derive a general expression in terms of an integral, over real frequency, of the combined atom and surface polarizabilities. It is shown that, for excited atoms, the expression is equivalent to the one obtained by Wylie and Sipe [Phys. Rev. A 32, 2030 (1985)]. We thus demonstrate how to extend this approach to excited atoms interacting with birefringent dielectrics. For isotropic dielectrics, a method of integration in closed form allows us to derive an approximate formula for the van der Waals interaction constant in terms of resonance frequencies and oscillator strengths of both the atom and the dielectric. Frequency-dependent ``dielectric reflection'' coefficients are introduced for virtual atomic dipole couplings either in absorption or in emission. In absorption, the reflection coefficient is always positive and smaller than unity. In emission, it may take arbitrary values, positive or negative (corresponding to van der Waals repulsion). Such a behavior is shown to be related to resonant excitation exchange between the atomic system and the dielectric medium, when an atomic transition frequency gets in resonance with a dielectric absorption band. Numerical calculations performed for the cesium-sapphire system are shown to be in good agreement with data obtained by selective-reflection spectroscopy. Finally, experimental tests of the birefringent character of the sapphire response are discussed.

  18. Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe3

    DOE PAGES

    McGuire, Michael A.; Garlea, V. Ovidiu; KC, Santosh; ...

    2017-04-14

    We have investigated the crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe 3 on single-crystal and polycrystalline materials. Furthermore, the crystal structure contains layers made up of lozenge-shaped Cr 4 tetramers. Electrical resistivity measurements show the crystals to be semiconducting, with a temperature dependence consistent with a band gap of 0.3 eV. The magnetic susceptibility exhibits a broad maximum near 300 K characteristic of low dimensional magnetic systems. Weak anomalies are observed in the susceptibility and heat capacity near 55 K, and single-crystal neutron diffraction reveals the onset of long-range antiferromagnetic order at thismore » temperature. Strongly dispersive spin waves are observed in the ordered state. Significant magnetoelastic coupling is indicated by the anomalous temperature dependence of the lattice parameters and is evident in structural optimization in van der Waals density functional theory calculations for different magnetic configurations. The cleavability of the compound is apparent from its handling and is confirmed by first-principles calculations, which predict a cleavage energy 0.5 J / m 2 , similar to graphite. Based on our results, CrTe 3 is identified as a promising compound for studies of low dimensional magnetism in bulk crystals as well as magnetic order in monolayer materials and van der Waals heterostructures.« less

  19. The hot pick-up technique for batch assembly of van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Pizzocchero, Filippo; Gammelgaard, Lene; Jessen, Bjarke S.; Caridad, José M.; Wang, Lei; Hone, James; Bøggild, Peter; Booth, Timothy J.

    2016-06-01

    The assembly of individual two-dimensional materials into van der Waals heterostructures enables the construction of layered three-dimensional materials with desirable electronic and optical properties. A core problem in the fabrication of these structures is the formation of clean interfaces between the individual two-dimensional materials which would affect device performance. We present here a technique for the rapid batch fabrication of van der Waals heterostructures, demonstrated by the controlled production of 22 mono-, bi- and trilayer graphene stacks encapsulated in hexagonal boron nitride with close to 100% yield. For the monolayer devices, we found semiclassical mean-free paths up to 0.9 μm, with the narrowest samples showing clear indications of the transport being affected by boundary scattering. The presented method readily lends itself to fabrication of van der Waals heterostructures in both ambient and controlled atmospheres, while the ability to assemble pre-patterned layers paves the way for complex three-dimensional architectures.

  20. Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study.

    PubMed

    You, Baiqing; Wang, Xiaocha; Zheng, Zhida; Mi, Wenbo

    2016-03-14

    The electronic structure of black phosphorene (BP)/monolayer 1H-XT2 (X = Mo, W; T = S, Se, Te) two dimensional (2D) van der Waals heterostructures have been calculated by the first-principles method. It is found that the electronic band structures of both BP and XT2 are preserved in the combined van der Waals heterostructures. The WSe2/BP van der Waals heterostructure demonstrates a type-I band alignment, but the MoS2/BP, MoSe2/BP, MoTe2/BP, WS2/BP and WTe2/BP van der Waals heterostructures demonstrate a type-II band alignment. In particular, the n-type XT2/p-type BP van der Waals heterostructures can be applied in p-n diode and logical devices. Strong spin splitting appears in all of the heterostructures when considering the spin orbital coupling. Our results play a significant role in the prediction of novel 2D van der Waals heterostructures that have potential applications in spin-filter devices, spin field effect transistors, optoelectronic devices, etc.

  1. EDITORIAL: Van der Waals interactions in advanced materials, in memory of David C Langreth Van der Waals interactions in advanced materials, in memory of David C Langreth

    NASA Astrophysics Data System (ADS)

    Hyldgaard, Per; Rahman, Talat S.

    2012-10-01

    The past decade has seen a dramatic rise in interest in exploring the role that van der Waals (vdW) or dispersion forces play in materials and in material behavior. Part of this stems from the obvious fact that vdW interactions (and other weak forces, such as Casimir) underpin molecular recognition, i.e., nature's approach to search for a match between genes and anti-genes and hence enable biological function. Less obvious is the recognition that vdW interactions affect a multitude of properties of a vast variety of materials in general, some of which also have strong technological applications. While for two atom- or orbital-sized material fragments the dispersive contributions to binding are small compared to those from the better known forms (ionic, covalent, metallic), those between sparse materials (spread over extended areas) can be of paramount importance. For example, an understanding of binding in graphite cannot arise solely from a study of the graphene layers individually, but also requires insight from inter-sheet graphene vdW bonding. It is the extended-area vdW bonding that provides sufficient cohesion to make graphite a robust, naturally occurring material. In fact, it is the vdW-bonded graphite, and not the all-covalently bonded diamond, that is the preferred form of pure carbon under ambient conditions. Also important is the understanding that vdW attraction can attain a dramatic relevance even if the material fragments, the building blocks, are not necessarily parallel from the outset or smooth when viewed in isolation (such as a graphene sheet or a carbon nanotube). This can happen if the building blocks have some softness and flexibility and allow an internal relative alignment to emerge. The vdW forces can then cause increasingly larger parts of the interacting fragments to line up at sub-nanometer separations and thus beget more areas with a sizable vdW bonding contribution. The gecko can scale a wall because it can bring its flexible hairs

  2. Van der Waals interactions: Evaluations by use of a statistical mechanical method

    NASA Astrophysics Data System (ADS)

    Høye, Johan S.

    2011-10-01

    In this work the induced van der Waals interaction between a pair of neutral atoms or molecules is considered by use of a statistical mechanical method. With use of the Schrödinger equation this interaction can be obtained by standard quantum mechanical perturbation theory to second order. However, the latter is restricted to electrostatic interactions between dipole moments. So with radiating dipole-dipole interaction where retardation effects are important for large separations of the particles, other methods are needed, and the resulting induced interaction is the Casimir-Polder interaction usually obtained by field theory. It can also be evaluated, however, by a statistical mechanical method that utilizes the path integral representation. We here show explicitly by use of this method the equivalence of the Casimir-Polder interaction and the van der Waals interaction based upon the Schrödinger equation. The equivalence is to leading order for short separations where retardation effects can be neglected. In recent works [J. S. Høye, Physica A 389, 1380 (2010), 10.1016/j.physa.2009.12.003; Phys. Rev. E 81, 061114 (2010)], 10.1103/PhysRevE.81.061114, the Casimir-Polder or Casimir energy was added as a correction to calculations of systems like the electron clouds of molecules. The equivalence to van der Waals interactions indicates that the added Casimir energy will improve the accuracy of calculated molecular energies. Thus, we give numerical estimates of this energy including analysis and estimates for the uniform electron gas.

  3. Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals

    NASA Astrophysics Data System (ADS)

    Gong, Cheng; Li, Lin; Li, Zhenglu; Ji, Huiwen; Stern, Alex; Xia, Yang; Cao, Ting; Bao, Wei; Wang, Chenzhe; Wang, Yuan; Qiu, Z. Q.; Cava, R. J.; Louie, Steven G.; Xia, Jing; Zhang, Xiang

    2017-06-01

    The realization of long-range ferromagnetic order in two-dimensional van der Waals crystals, combined with their rich electronic and optical properties, could lead to new magnetic, magnetoelectric and magneto-optic applications. In two-dimensional systems, the long-range magnetic order is strongly suppressed by thermal fluctuations, according to the Mermin-Wagner theorem; however, these thermal fluctuations can be counteracted by magnetic anisotropy. Previous efforts, based on defect and composition engineering, or the proximity effect, introduced magnetic responses only locally or extrinsically. Here we report intrinsic long-range ferromagnetic order in pristine Cr2Ge2Te6 atomic layers, as revealed by scanning magneto-optic Kerr microscopy. In this magnetically soft, two-dimensional van der Waals ferromagnet, we achieve unprecedented control of the transition temperature (between ferromagnetic and paramagnetic states) using very small fields (smaller than 0.3 tesla). This result is in contrast to the insensitivity of the transition temperature to magnetic fields in the three-dimensional regime. We found that the small applied field leads to an effective anisotropy that is much greater than the near-zero magnetocrystalline anisotropy, opening up a large spin-wave excitation gap. We explain the observed phenomenon using renormalized spin-wave theory and conclude that the unusual field dependence of the transition temperature is a hallmark of soft, two-dimensional ferromagnetic van der Waals crystals. Cr2Ge2Te6 is a nearly ideal two-dimensional Heisenberg ferromagnet and so will be useful for studying fundamental spin behaviours, opening the door to exploring new applications such as ultra-compact spintronics.

  4. Spontaneous doping on high quality talc-graphene-hBN van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Mania, E.; Alencar, A. B.; Cadore, A. R.; Carvalho, B. R.; Watanabe, K.; Taniguchi, T.; Neves, B. R. A.; Chacham, H.; Campos, L. C.

    2017-09-01

    Steady doping, added to its remarkable electronic properties, would make graphene a valuable commodity in the solar cell market, as energy power conversion could be substantially increased. Here we report a graphene van der Waals heterostructure which is able to spontaneously dope graphene (p-type) up to n ~ 2.2  ×  1013 cm-2 while providing excellent charge mobility (μ ~ 25 000 cm2 V-1 s-1). Such properties are achieved via deposition of graphene on atomically flat layered talc, a natural and abundant dielectric crystal. Raman investigation shows a preferential charge accumulation on graphene-talc van der Waals heterostructures, which are investigated through the electronic properties of talc/graphene/hBN heterostructure devices. These heterostructures preserve graphene’s good electronic quality, verified by the observation of quantum Hall effect at low magnetic fields (B  =  0.4 T) at T  =  4.2 K. In order to investigate the physical mechanisms behind graphene-on-talc p-type doping, we performed first-principles calculations of their interface structural and electronic properties. In addition to potentially improving solar cell efficiency, graphene doping via van der Waals stacking is also a promising route towards controlling the band gap opening in bilayer graphene, promoting a steady n or p type doping in graphene and, eventually, providing a new path to access superconducting states in graphene, predicted to exist only at very high doping.

  5. Local Probe Spectroscopy of Two-Dimensional van der Waals Heterostructures

    NASA Astrophysics Data System (ADS)

    Yankowitz, Matthew Abraham

    A large family of materials, collectively known as "van der Waals materials", have attracted enormous research attention over the past decade following the realization that they could be isolated into individual crystalline monolayers, with charge carriers behaving effectively two-dimensionally. More recently, an even larger class of composite materials has been realized, made possible by combining the isolated atomic layers of different materials into "van der Waals heterostructures", which can exhibit electronic and optical behaviors not observed in the parent materials alone. This thesis describes efforts to characterize the atomic-scale structural and electronic properties of these van der Waals materials and heterostructures through scanning tunneling microscopy measurements. The majority of this work addresses the properties of monolayer and few-layer graphene, whose charge carriers are described by massless and massive chiral Dirac Hamiltonians, respectively. In heterostructures with hexagonal boron nitride, an insulating isomorph of graphene, we observe electronic interference patterns between the two materials which depend on their relative rotation. As a result, replica Dirac cones are formed in the valence and conduction bands of graphene, with their energy tuned by the rotation. Further, we are able to dynamically drag the graphene lattice in these heterostructures, owing to an interaction between the scanning probe tip and the domain walls formed by the electronic interference pattern. Similar dragging is observed in domain walls of trilayer graphene, whose electronic properties are found to depend on the stacking configuration of the three layers. Scanning tunneling spectroscopy provides a direct method for visualizing the scattering pathways of electrons in these materials. By analyzing the scattering, we can directly infer properties of the band structures and local environments of these heterostructures. In bilayer graphene, we map the electrically

  6. 3D van der Waals σ-model and its topological excitations

    NASA Astrophysics Data System (ADS)

    Bulgadaev, S. A.

    2001-09-01

    It is shown that the 3D vector van der Waals nonlinear σ-model (NSM) on a sphere S2 has two types of topological excitations: reminiscent vortices and instantons of 2D NSM. The first ones, the hedgehogs, are described by the homotopic group π2(S2) = Z and have logarithmic energies. They are an analog of 2D vortices. The second ones, corresponding to 2D instantons, are the hopfions. They are described by the homotopic group π3(S2) = Z, or the Hopf invariant HinZ, and have finite energy. The possibility of a topological phase transition in this model and its applications are briefly discussed.

  7. Stability of an attractive bosonic cloud with van der Waals interaction

    SciTech Connect

    Biswas, Anindya; Das, Tapan Kumar; Salasnich, Luca; Chakrabarti, Barnali

    2010-10-15

    We investigate the structure and stability of Bose-Einstein condensates of {sup 7}Li atoms with realistic van der Waals interactions by using the potential harmonic expansion method. Besides the known low-density metastable solution with a contact {delta}-function interaction, we find a stable branch at a higher density which corresponds to the formation of an atomic cluster. Comparison with the results of a nonlocal effective interaction is also presented. We analyze the effect of trap size on the transition between the two branches of solutions. We also compute the loss rate of a Bose condensate due to two- and three-body collisions.

  8. Effects of zero van der Waals and zero electrostatic forces on droplet sedimentation

    NASA Technical Reports Server (NTRS)

    Omenyi, S. N.; Snyder, R. S.; Van Oss, C. J.; Absolom, D. R.; Neumann, A. W.

    1981-01-01

    The present investigation provides a confirmation of the dependence of droplet sedimentation on particle concentration. It is shown that it is possible to determine the maximum particle concentration which can remain stable on a given liquid from droplet sedimentation experiments. Droplet sedimentation can be reduced but not totally eliminated by the addition of appropriate amounts of dimethyl sulfoxide (DMSO) to reduce the van der Waals forces to zero. It was found that, at 12% DMSO, a maximum particle concentration of 6.3 x 10 to the 8th cells/ml of glutaraldehyde-fixed human erythrocytes suspended in physiological saline can remain stable on a D2O cushion.

  9. Hydrogen bonds and van der waals forces in ice at ambient and high pressures.

    PubMed

    Santra, Biswajit; Klimeš, Jiří; Alfè, Dario; Tkatchenko, Alexandre; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

    2011-10-28

    The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from density-functional theory exchange-correlation functionals which neglect vdW forces are greatly overestimated.

  10. Electro-photo modulation of the fermi level in WSe2/graphene van der Waals heterojunction

    NASA Astrophysics Data System (ADS)

    Sun, Honghui; Yang, Hang; Fang, Liang; Zhang, Jiangwei; Wang, Zhiyuan; Jiang, Tian

    2017-04-01

    We report an electro-photo double modulation of the fermi level in a WSe2/graphene heterojunction. The heterojunction exhibits high ION/IOFF ratio ( 103) in transfer characteristic in dark and distinct rectification behavior in output characteristic under light illumination, respectively. Time-dependent photoresponse reveals that the heterojunction has a considerable potential in the application of photodetection. Interestingly, an exotic current peak is observed in transfer characteristic under light illumination. This novel behavior is attributed to the tunable fermi level at the WSe2/graphene heterojunction by electro-photo double modulation. The results may be helpful to develop tunable photovoltaic optoelectronics based on van der Waals heterojunctions.

  11. On the choice of inertial axes for interpreting spectroscopic properties of van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Ernesti, Andreas; Hutson, Jeremy M.

    1994-10-01

    Properties such as the dipole moments and nuclear quadrupole coupling constants of van der Waals complexes are important in the determination of intermolecular potential energy surfaces from high-resolution spectra. The properties are often interpreted in terms of angular expectation values. It is shown that, when calculating such properties, it is important to use an inertial axis system that satisfies the Eckart conditions. Projections onto other axes, such as the intermolecular vector or the instantaneous principal axes, can lead to substantial errors when the individual monomers have large moments of inertia.

  12. Super-Planckian Electron Cooling in a van der Waals Stack

    NASA Astrophysics Data System (ADS)

    Principi, Alessandro; Lundeberg, Mark B.; Hesp, Niels C. H.; Tielrooij, Klaas-Jan; Koppens, Frank H. L.; Polini, Marco

    2017-03-01

    Radiative heat transfer (RHT) between macroscopic bodies at separations that are much smaller than the thermal wavelength is ruled by evanescent electromagnetic modes and can be orders of magnitude more efficient than its far-field counterpart, which is described by the Stefan-Boltzmann law. In this Letter, we present a microscopic theory of RHT in van der Waals stacks comprising graphene and a natural hyperbolic material, i.e., hexagonal boron nitride (hBN). We demonstrate that RHT between hot carriers in graphene and hyperbolic phonon polaritons in hBN is extremely efficient at room temperature, leading to picosecond time scales for the carrier cooling dynamics.

  13. Super-Planckian Electron Cooling in a van der Waals Stack.

    PubMed

    Principi, Alessandro; Lundeberg, Mark B; Hesp, Niels C H; Tielrooij, Klaas-Jan; Koppens, Frank H L; Polini, Marco

    2017-03-24

    Radiative heat transfer (RHT) between macroscopic bodies at separations that are much smaller than the thermal wavelength is ruled by evanescent electromagnetic modes and can be orders of magnitude more efficient than its far-field counterpart, which is described by the Stefan-Boltzmann law. In this Letter, we present a microscopic theory of RHT in van der Waals stacks comprising graphene and a natural hyperbolic material, i.e., hexagonal boron nitride (hBN). We demonstrate that RHT between hot carriers in graphene and hyperbolic phonon polaritons in hBN is extremely efficient at room temperature, leading to picosecond time scales for the carrier cooling dynamics.

  14. Storage of methane and freon by interstitial van der Waals confinement.

    PubMed

    Atwood, Jerry L; Barbour, Leonard J; Jerga, Agoston

    2002-06-28

    A known host-guest assembly, organized only by means of relatively weak dispersive forces, exhibits hitherto unappreciated thermal stability. The hexagonal close-packed arrangement of calix[4]arene contains lattice voids that can occlude small, highly volatile molecules. This host-guest system can be exploited to retain a range of freons, as well as methane, not only well above their normal boiling points, but also at relatively high temperatures and low pressures. The usually overlooked van der Waals interactions in organic crystals can indeed be used in a highly stable supramolecular system for gas storage.

  15. Collision-induced Raman spectra of Hg-rare gas Van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Borysow, A.; Grycuk, T.

    1982-10-01

    An absolute differential scattering cross section is calculated for the Hg-rare gas and pure Hg Van der Waals quasimolecules, taking into account both the free state and bound state contributions to the depolarized Raman spectra of these systems. The calculations are performed using the Maitland-Smith (MS) potential function fitted to available experimental data and assuming the simple dipole-induced dipole (DID) model of anisotropy of the polarizability tensor of a collisional atomic pair. The obtained cross sections are about 100 times greater than those for the pure rare gas calculated and measured by Frommhold et al.

  16. Observing the interplay between surface and bulk optical nonlinearities in thin van der Waals crystals

    PubMed Central

    Deckoff-Jones, Skylar; Zhang, Jingjing; Petoukhoff, Christopher E.; Man, Michael K.L.; Lei, Sidong; Vajtai, Robert; Ajayan, Pulickel M.; Talbayev, Diyar; Madéo, Julien; Dani, Keshav M.

    2016-01-01

    Van der Waals materials, existing in a range of thicknesses from monolayer to bulk, allow for interplay between surface and bulk nonlinearities, which otherwise dominate only at atomically-thin or bulk extremes, respectively. Here, we observe an unexpected peak in intensity of the generated second harmonic signal versus the thickness of Indium Selenide crystals, in contrast to the quadratic increase expected from thin crystals. We explain this by interference effects between surface and bulk nonlinearities, which offer a new handle on engineering the nonlinear optical response of 2D materials and their heterostructures. PMID:26936437

  17. van der Waals force between positronium and hydrogenic atoms Finite-mass corrections

    NASA Technical Reports Server (NTRS)

    Au, C. K.; Drachman, R. J.

    1986-01-01

    The Feshbach projection-operator formalism is used to derive the asymptotic effective interaction potential between two atoms. Beyond the usual van der Waals potential, falling like x exp -6, three x exp -8 terms are also obtained: an attractive dipole-quadrupole term (absent in the positronium-positronium case because of symmetry), a repulsive energy-dependent term, and a repulsive mass-dependent but energy-independent one. This last term was not obtained by Manson and Ritchie (1985) using an independent method.

  18. The effect of the London-van der Waals dispersion force on interline heat transfer

    NASA Technical Reports Server (NTRS)

    Wayner, P. C., Jr.

    1978-01-01

    A theoretical procedure to determine the heat transfer characteristics of the interline region (junction of liquid-solid-vapor) from the macroscopic optical and thermophysical properties of the system is outlined. The analysis is based on the premise that the interline transport processes are controlled by the London-van der Waals dispersion force between condensed phases (solid and liquid). Numerical values of the dispersion constant are presented. The procedure is used to compare the relative size of the interline heat sink of various systems using a constant heat flux mode. This solution demonstrates the importance of the interline heat flow number, which is evaluated for various systems.

  19. A Van Der Waals Homojunction: Ideal p-n Diode Behavior in MoSe2.

    PubMed

    Jin, Youngjo; Keum, Dong Hoon; An, Sung-Jin; Kim, Joonggyu; Lee, Hyun Seok; Lee, Young Hee

    2015-10-07

    A MoSe2 p-n diode with a van der Waals homojunction is demonstrated by stacking undoped (n-type) and Nb-doped (p-type) semiconducting MoSe2 synthesized by chemical vapor transport for Nb substitutional doping. The p-n diode reveals an ideality factor of ≈1.0 and a high external quantum efficiency (≈52%), which increases in response to light intensity due to the negligible recombination rate at the clean homojunction interface.

  20. Experimental investigations of size distribution through large van der Waals cluster beam cross-section

    NASA Astrophysics Data System (ADS)

    Yang, Shenghong; Daineka, D. V.; Châtelet, M.

    2003-08-01

    Size distributions through large van der Waals cluster beam cross-section are studied with the pick-up technique. Based on our experimental results, we observed that the larger cluster is always concentrated in the center of the beam. From the center to the periphery, the cluster size gradually decreases. The size distributions through the beam cross-section depend on incoming cluster size and incoming cluster velocity. The larger the incoming cluster size or the faster the incoming cluster velocity, the flatter the size distributions through the beam cross-section are found. These experimental results are interpreted by the Mack focusing effect.

  1. van der Waals interactions between nanotubes and nanoparticles for controlled assembly of composite nanostructures.

    PubMed

    Rance, Graham A; Marsh, Dan H; Bourne, Stephen J; Reade, Thomas J; Khlobystov, Andrei N

    2010-08-24

    We have demonstrated that ubiquitous van der Waals forces are significant in controlling the interactions between nanoparticles and nanotubes. The adsorption of gold nanoparticles (AuNPs) on nanotubes (MWNTs) obeys a simple quadratic dependence on the nanotube surface area, regardless of the source of AuNPs and MWNTs. Changes in the geometric parameters of the components have pronounced effects on the affinity of nanoparticles for nanotubes, with larger, more polarizable nanostructures exhibiting stronger attractive interactions, the impact of which changes in the following order MWNT diameter > AuNP diameter > MWNT length.

  2. Application of Van Der Waals Density Functional Theory to Study Physical Properties of Energetic Materials

    NASA Astrophysics Data System (ADS)

    Conroy, M. W.; Budzevich, M. M.; Lin, Y.; Oleynik, I. I.; White, C. T.

    2009-12-01

    An empirical correction to account for van der Waals interactions based on the work of Neumann and Perrin [J. Phys. Chem. B 109, 15531 (2005)] was applied to density functional theory calculations of energetic molecular crystals. The calculated equilibrium unit-cell volumes of FOX-7, β-HMX, solid nitromethane, PETN-I, α-RDX, and TATB show a significant improvement in the agreement with experimental results. Hydrostatic-compression simulations of β-HMX, PETN-I, and α-RDX were also performed. The isothermal equations of state calculated from the results show increased agreement with experiment in the pressure intervals studied.

  3. Nanoscopy of Surface-Induced van der Waals-Zeeman Transitions

    SciTech Connect

    Hamamda, M.; Grucker, J.; Dutier, G.; Perales, F.; Baudon, J.; Ducloy, M.; Bocvarski, V.

    2008-10-22

    van der Waals transitions among magnetic sub-levels of a metastable rare gas atom passing near a surface immersed in a magnetic field, are described. Related transition amplitudes are calculated using both the sudden and the Landau-Zener approximations. Experimental data for Ne*({sup 3}P{sub 2}) atoms traversing a copper grating are presented. For a pair of surfaces (e.g. the opposite edges of a slit) and a sufficiently large coherence width, Fresnel's biprism interference fringes are obtained. From this interference pattern, detailed information about the transition amplitude at a sub-nanometric scale can be derived. The effect of gravity on this pattern is examined.

  4. Observing the interplay between surface and bulk optical nonlinearities in thin van der Waals crystals

    NASA Astrophysics Data System (ADS)

    Deckoff-Jones, Skylar; Zhang, Jingjing; Petoukhoff, Christopher E.; Man, Michael K. L.; Lei, Sidong; Vajtai, Robert; Ajayan, Pulickel M.; Talbayev, Diyar; Madéo, Julien; Dani, Keshav M.

    2016-03-01

    Van der Waals materials, existing in a range of thicknesses from monolayer to bulk, allow for interplay between surface and bulk nonlinearities, which otherwise dominate only at atomically-thin or bulk extremes, respectively. Here, we observe an unexpected peak in intensity of the generated second harmonic signal versus the thickness of Indium Selenide crystals, in contrast to the quadratic increase expected from thin crystals. We explain this by interference effects between surface and bulk nonlinearities, which offer a new handle on engineering the nonlinear optical response of 2D materials and their heterostructures.

  5. Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures

    SciTech Connect

    Xia, Congxin Xue, Bin; Wang, Tianxing; Peng, Yuting; Jia, Yu

    2015-11-09

    The electronic characteristics of arsenene-graphene van der Waals (vdW) heterostructures are studied by using first-principles methods. The results show that a linear Dirac-like dispersion relation around the Fermi level can be quite well preserved in the vdW heterostructures. Moreover, the p-type Schottky barrier (0.18 eV) to n-type Schottky barrier (0.31 eV) transition occurs when the interlayer distance increases from 2.8 to 4.5 Å, which indicates that the Schottky barrier can be tuned effectively by the interlayer distance in the vdW heterostructures.

  6. Virtual resonance and frequency difference generation by van der Waals interaction.

    PubMed

    Tetard, L; Passian, A; Eslami, S; Jalili, N; Farahi, R H; Thundat, T

    2011-05-06

    The ability to explore the interior of materials for the presence of inhomogeneities was recently demonstrated by mode synthesizing atomic force microscopy [L. Tetard, A. Passian, and T. Thundat, Nature Nanotech. 5, 105 (2009).]. Proposing a semiempirical nonlinear force, we show that difference frequency ω_ generation, regarded as the simplest synthesized mode, occurs optimally when the force is tuned to van der Waals form. From a parametric study of the probe-sample excitation, we show that the predicted ω_ oscillation agrees well with experiments. We then introduce the concept of virtual resonance to show that probe oscillations at ω_ can efficiently be enhanced.

  7. Recent progress of photodetectors based on MX2/graphene van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Yang, Hang; Qin, Shiqiao; Fang, Jinyue; Peng, Gang; Zhang, Xueao

    2016-10-01

    Recently, heterostructures, combining the unique advantages of both graphene and transition metal dichalcogenides (TMDs, also known as MX2), have exhibited extraordinary photo-electrical properties, thus attracted tremendous interests worldwide. In this paper, we overviewed recent progress of MX2/Graphene van der Waals heterostructures, including the preparation methods, relevant parameters in opto-electronic measurements, physical mechanisms, existing experimental results and encountered problems. Here, we focus to cover the development of entire field, and provide a comprehensive and accurate understanding concerning this field, which may be helpful for interested researchers in this area.

  8. Virtual Resonance and Frequency Difference Generation by van der Waals Interaction

    NASA Astrophysics Data System (ADS)

    Tetard, L.; Passian, A.; Eslami, S.; Jalili, N.; Farahi, R. H.; Thundat, T.

    2011-05-01

    The ability to explore the interior of materials for the presence of inhomogeneities was recently demonstrated by mode synthesizing atomic force microscopy [L. Tetard, A. Passian, and T. Thundat, Nature Nanotech. 5, 105 (2009).NNAABX1748-338710.1038/nnano.2009.454]. Proposing a semiempirical nonlinear force, we show that difference frequency ω- generation, regarded as the simplest synthesized mode, occurs optimally when the force is tuned to van der Waals form. From a parametric study of the probe-sample excitation, we show that the predicted ω- oscillation agrees well with experiments. We then introduce the concept of virtual resonance to show that probe oscillations at ω- can efficiently be enhanced.

  9. Repulsive van der Waals forces in soft matter: why bubbles do not stick to walls.

    PubMed

    Tabor, Rico F; Manica, Rogerio; Chan, Derek Y C; Grieser, Franz; Dagastine, Raymond R

    2011-02-11

    Measurements of nonequilibrium hydrodynamic interactions between bubbles and solid surfaces in water provide direct evidence that repulsive van der Waals forces of quantum origin control the behavior of liquid films on solids in air. In addition to being the simplest and most universal 3-phase system, the deformable air-water interface greatly enhances the sensitivity of force measurements compared with rigid systems. The strength of the repulsive interaction, controlled by the choice of solid, is sufficient to prevent coalescence (sticking) on separation due to hydrodynamic interactions.

  10. Atomically thin resonant tunnel diodes built from synthetic van der Waals heterostructures.

    PubMed

    Lin, Yu-Chuan; Ghosh, Ram Krishna; Addou, Rafik; Lu, Ning; Eichfeld, Sarah M; Zhu, Hui; Li, Ming-Yang; Peng, Xin; Kim, Moon J; Li, Lain-Jong; Wallace, Robert M; Datta, Suman; Robinson, Joshua A

    2015-06-19

    Vertical integration of two-dimensional van der Waals materials is predicted to lead to novel electronic and optical properties not found in the constituent layers. Here, we present the direct synthesis of two unique, atomically thin, multi-junction heterostructures by combining graphene with the monolayer transition-metal dichalcogenides: molybdenum disulfide (MoS2), molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). The realization of MoS2-WSe2-graphene and WSe2-MoS2-graphene heterostructures leads to resonant tunnelling in an atomically thin stack with spectrally narrow, room temperature negative differential resistance characteristics.

  11. Nonsingular van der Waals Potential and Its Contributions to Gravitational Coagulation.

    PubMed

    Wang, Hao; Wen, Ching-Sung

    2001-07-01

    The coagulation and the stability of dilute colloids at high Péclet number were studied in consideration of the universal nonsingular van der Waals interactions recently developed by J. X. Lu and W. H. Marlow (1995, Phys. Rev. Lett. 74, 1724). The capture efficiency of gravitational coagulation of uncharged colloids was found to be diminished due to the effect of finite molecular size (EFMS). The gravitational coagulation stability diagram of charged colloids was also found to be shifted when the gravitational convection was much stronger than the Brownian diffusion. Copyright 2001 Academic Press.

  12. Construction of van der Waals magnetic tunnel junction using ferromagnetic layered dichalcogenide

    NASA Astrophysics Data System (ADS)

    Arai, Miho; Moriya, Rai; Yabuki, Naoto; Masubuchi, Satoru; Ueno, Keiji; Machida, Tomoki

    2015-09-01

    We investigate the micromechanical exfoliation and van der Waals (vdW) assembly of ferromagnetic layered dichalcogenide Fe0.25TaS2. The vdW interlayer coupling at the Fe-intercalated plane of Fe0.25TaS2 allows exfoliation of flakes. A vdW junction between the cleaved crystal surfaces is constructed by dry transfer method. We observe tunnel magnetoresistance in the resulting junction under an external magnetic field applied perpendicular to the plane, demonstrating spin-polarized tunneling between the ferromagnetic layered material and the vdW junction.

  13. Effects of zero van der Waals and zero electrostatic forces on droplet sedimentation

    NASA Technical Reports Server (NTRS)

    Omenyi, S. N.; Snyder, R. S.; Van Oss, C. J.; Absolom, D. R.; Neumann, A. W.

    1981-01-01

    The present investigation provides a confirmation of the dependence of droplet sedimentation on particle concentration. It is shown that it is possible to determine the maximum particle concentration which can remain stable on a given liquid from droplet sedimentation experiments. Droplet sedimentation can be reduced but not totally eliminated by the addition of appropriate amounts of dimethyl sulfoxide (DMSO) to reduce the van der Waals forces to zero. It was found that, at 12% DMSO, a maximum particle concentration of 6.3 x 10 to the 8th cells/ml of glutaraldehyde-fixed human erythrocytes suspended in physiological saline can remain stable on a D2O cushion.

  14. Field Effect in Graphene-Based van der Waals Heterostructures: Stacking Sequence Matters.

    PubMed

    Stradi, Daniele; Papior, Nick R; Hansen, Ole; Brandbyge, Mads

    2017-04-12

    Stacked van der Waals (vdW) heterostructures where semiconducting two-dimensional (2D) materials are contacted by overlaid graphene electrodes enable atomically thin, flexible electronics. We use first-principles quantum transport simulations of graphene-contacted MoS2 devices to show how the transistor effect critically depends on the stacking configuration relative to the gate electrode. We can trace this behavior to the stacking-dependent response of the contact region to the capacitive electric field induced by the gate. The contact resistance is a central parameter and our observation establishes an important design rule for ultrathin devices based on 2D atomic crystals.

  15. Construction of van der Waals magnetic tunnel junction using ferromagnetic layered dichalcogenide

    SciTech Connect

    Arai, Miho; Moriya, Rai Yabuki, Naoto; Masubuchi, Satoru; Ueno, Keiji; Machida, Tomoki

    2015-09-07

    We investigate the micromechanical exfoliation and van der Waals (vdW) assembly of ferromagnetic layered dichalcogenide Fe{sub 0.25}TaS{sub 2}. The vdW interlayer coupling at the Fe-intercalated plane of Fe{sub 0.25}TaS{sub 2} allows exfoliation of flakes. A vdW junction between the cleaved crystal surfaces is constructed by dry transfer method. We observe tunnel magnetoresistance in the resulting junction under an external magnetic field applied perpendicular to the plane, demonstrating spin-polarized tunneling between the ferromagnetic layered material and the vdW junction.

  16. Image method in the calculation of the van der Waals force between an atom and a conducting surface

    NASA Astrophysics Data System (ADS)

    de Melo e Souza, Reinaldo; Kort-Kamp, W. J. M.; Sigaud, C.; Farina, C.

    2013-05-01

    After a brief survey of van der Waals forces, we review a method recently proposed by Eberlein and Zietal to compute the dispersion van der Waals interaction between a neutral but polarizable atom and a perfectly conducting surface of arbitrary shape. This method has the advantage of relating the quantum problem to a corresponding classical one in electrostatics in an enlightening way so that all one needs is to compute an appropriate Green function. We show how the image method of electrostatics can be conveniently used together with the Eberlein and Zietal method (when the image solution is known). We then illustrate this method in some simple but important cases, including the atom-sphere system. Finally, we present an original result for the van der Waals force between an atom and a boss hat made of a grounded conducting material.

  17. Empirical evaluation of attractive van der Waals potentials for type-purified single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Hobbie, Erik K.; Ihle, Thomas; Harris, John M.; Semler, Matthew R.

    2012-06-01

    van der Waals forces play a critical role in the structure and stability of single-wall carbon nanotube (SWCNT) materials. Thin films assembled from SWCNTs purified by electronic type show particular promise for flexible electronics applications, but mechanical durability remains an unresolved issue. Using transition resonances determined from spectroscopic measurements of type-purified SWCNTs deposited on quartz, coupled with analogous spectroscopic characterization of polydimethylsiloxane (PDMS) substrates, we use the Lifshitz theory of van der Waals dispersion interactions developed by Rajter and co-workers [Rajter , Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.76.045417 76, 045417 (2007)] to examine the influence of electronic type on van der Waals contact potentials in polymer-supported nanotube networks. Our results suggest a significantly stronger nanotube-nanotube and nanotube-polymer attraction for the semiconducting SWCNT fractions, consistent with recent measurements of the electronic durability of flexible transparent SWCNT coatings.

  18. Adsorption of benzene on noble metal surfaces studied by density functional theory with Van der Waals correction.

    PubMed

    Toyoda, Kenji; Hamada, Ikutaro; Yanagisawa, Susumu; Morikawa, Yoshitada

    2011-04-01

    We have studied the atomic geometries and the electronic properties of benzene/metal interfaces by using density functional theoretical (DFT) calculations with van der Waals corrections. Adsorption energies of benzene on Cu(111), Ag(111), and Au(111) surfaces calculated by van der Waals density functional proposed by Dion and co-workers agree reasonably well with experimentally reported values, while those calculated by a semi-empirical van der Waals correction proposed by Grimme are overestimated slightly. The work function change induced by benzene adsorption on the three surfaces are quite well reproduced by the semi-empirical correction, suggesting that weak adsorption geometries can be quite well reproduced by DFT with a semi-empirical dispersion correction scheme.

  19. Van der Waals pressure and its effect on trapped interlayer molecules

    PubMed Central

    Vasu, K. S.; Prestat, E.; Abraham, J.; Dix, J.; Kashtiban, R. J.; Beheshtian, J.; Sloan, J.; Carbone, P.; Neek-Amal, M.; Haigh, S. J.; Geim, A. K.; Nair, R. R.

    2016-01-01

    Van der Waals assembly of two-dimensional crystals continue attract intense interest due to the prospect of designing novel materials with on-demand properties. One of the unique features of this technology is the possibility of trapping molecules between two-dimensional crystals. The trapped molecules are predicted to experience pressures as high as 1 GPa. Here we report measurements of this interfacial pressure by capturing pressure-sensitive molecules and studying their structural and conformational changes. Pressures of 1.2±0.3 GPa are found using Raman spectrometry for molecular layers of 1-nm in thickness. We further show that this pressure can induce chemical reactions, and several trapped salts are found to react with water at room temperature, leading to two-dimensional crystals of the corresponding oxides. This pressure and its effect should be taken into account in studies of van der Waals heterostructures and can also be exploited to modify materials confined at the atomic interfaces. PMID:27385262

  20. Exciton–polaritons in van der Waals heterostructures embedded in tunable microcavities

    PubMed Central

    Dufferwiel, S.; Schwarz, S.; Withers, F.; Trichet, A. A. P.; Li, F.; Sich, M.; Del Pozo-Zamudio, O.; Clark, C.; Nalitov, A.; Solnyshkov, D. D.; Malpuech, G.; Novoselov, K. S.; Smith, J. M.; Skolnick, M. S.; Krizhanovskii, D. N.; Tartakovskii, A. I.

    2015-01-01

    Layered materials can be assembled vertically to fabricate a new class of van der Waals heterostructures a few atomic layers thick, compatible with a wide range of substrates and optoelectronic device geometries, enabling new strategies for control of light–matter coupling. Here, we incorporate molybdenum diselenide/hexagonal boron nitride (MoSe2/hBN) quantum wells in a tunable optical microcavity. Part-light–part-matter polariton eigenstates are observed as a result of the strong coupling between MoSe2 excitons and cavity photons, evidenced from a clear anticrossing between the neutral exciton and the cavity modes with a splitting of 20 meV for a single MoSe2 monolayer, enhanced to 29 meV in MoSe2/hBN/MoSe2 double-quantum wells. The splitting at resonance provides an estimate of the exciton radiative lifetime of 0.4 ps. Our results pave the way for room-temperature polaritonic devices based on multiple-quantum-well van der Waals heterostructures, where polariton condensation and electrical polariton injection through the incorporation of graphene contacts may be realized. PMID:26446783

  1. Imaging of Interlayer Coupling in van der Waals Heterostructures Using a Bright-Field Optical Microscope.

    PubMed

    Alexeev, Evgeny M; Catanzaro, Alessandro; Skrypka, Oleksandr V; Nayak, Pramoda K; Ahn, Seongjoon; Pak, Sangyeon; Lee, Juwon; Sohn, Jung Inn; Novoselov, Kostya S; Shin, Hyeon Suk; Tartakovskii, Alexander I

    2017-09-13

    Vertically stacked atomic layers from different layered crystals can be held together by van der Waals forces, which can be used for building novel heterostructures, offering a platform for developing a new generation of atomically thin, transparent, and flexible devices. The performance of these devices is critically dependent on the layer thickness and the interlayer electronic coupling, influencing the hybridization of the electronic states as well as charge and energy transfer between the layers. The electronic coupling is affected by the relative orientation of the layers as well as by the cleanliness of their interfaces. Here, we demonstrate an efficient method for monitoring interlayer coupling in heterostructures made from transition metal dichalcogenides using photoluminescence imaging in a bright-field optical microscope. The color and brightness in such images are used here to identify mono- and few-layer crystals and to track changes in the interlayer coupling and the emergence of interlayer excitons after thermal annealing in heterobilayers composed of mechanically exfoliated flakes and as a function of the twist angle in atomic layers grown by chemical vapor deposition. Material and crystal thickness sensitivity of the presented imaging technique makes it a powerful tool for characterization of van der Waals heterostructures assembled by a wide variety of methods, using combinations of materials obtained through mechanical or chemical exfoliation and crystal growth.

  2. Thermal electron attachment to van der Waals molecules containing O2

    NASA Astrophysics Data System (ADS)

    Huo, Winifred M.; Fessenden, Richard W.; Bauschlicher, Charles W., Jr.

    1984-12-01

    Calculations on O2ṡN2 and O-2ṡN2 have been carried out to explain the large enhancement in the attachment rate of thermal electrons found in van der Waals molecules containing O2. Two geometries, T-shape and linear, are used. SCF wave functions are used to represent both the neutral molecule and the ion. The incoming electron is approximated by a plane wave. The width is determined using a shielded polarization potential. The effect of additional vibrational structures of the van der Waals molecule on the attachment process is investigated by studying the O2-N2 stretching mode using Lennard-Jones potentials. Symmetry breaking, which allows the molecule to attach a p wave electron, is shown to play a primary role. The lowering of resonance energy, due to a deeper Lennard-Jones potential of O-2ṡN2 in comparison with O2ṡN2, furthers the enhancement. The calculated attachment rate is comparable to that determined by Shimamori and Fessenden, but differs from the recent values obtained by Toriumi and Hatano, who used a different set of reactions to interpret their data.

  3. van der Waals Solids from Self-Assembled Nanoscale Building Blocks.

    PubMed

    Choi, Bonnie; Yu, Jaeeun; Paley, Daniel W; Trinh, M Tuan; Paley, Maria V; Karch, Jessica M; Crowther, Andrew C; Lee, Chul-Ho; Lalancette, Roger A; Zhu, Xiaoyang; Kim, Philip; Steigerwald, Michael L; Nuckolls, Colin; Roy, Xavier

    2016-02-10

    Traditional atomic van der Waals materials such as graphene, hexagonal boron-nitride, and transition metal dichalcogenides have received widespread attention due to the wealth of unusual physical and chemical behaviors that arise when charges, spins, and vibrations are confined to a plane. Though not as widespread as their atomic counterparts, molecule-based two-dimensional (2D) layered solids offer significant benefits; their structural flexibility will enable the development of materials with tunable properties. Here we describe a layered van der Waals solid self-assembled from a structure-directing building block and C60 fullerene. The resulting crystalline solid contains a corrugated monolayer of neutral fullerenes and can be mechanically exfoliated. The absorption spectrum of the bulk solid shows an optical gap of 390 ± 40 meV that is consistent with thermal activation energy obtained from electrical transport measurement. We find that the dimensional confinement of fullerenes significantly modulates the optical and electronic properties compared to the bulk solid.

  4. Two-dimensional antimonene single crystals grown by van der Waals epitaxy

    NASA Astrophysics Data System (ADS)

    Ji, Jianping; Song, Xiufeng; Liu, Jizi; Yan, Zhong; Huo, Chengxue; Zhang, Shengli; Su, Meng; Liao, Lei; Wang, Wenhui; Ni, Zhenhua; Hao, Yufeng; Zeng, Haibo

    2016-11-01

    Unlike the unstable black phosphorous, another two-dimensional group-VA material, antimonene, was recently predicted to exhibit good stability and remarkable physical properties. However, the synthesis of high-quality monolayer or few-layer antimonenes, sparsely reported, has greatly hindered the development of this new field. Here, we report the van der Waals epitaxy growth of few-layer antimonene monocrystalline polygons, their atomical microstructure and stability in ambient condition. The high-quality, few-layer antimonene monocrystalline polygons can be synthesized on various substrates, including flexible ones, via van der Waals epitaxy growth. Raman spectroscopy and transmission electron microscopy reveal that the obtained antimonene polygons have buckled rhombohedral atomic structure, consistent with the theoretically predicted most stable β-phase allotrope. The very high stability of antimonenes was observed after aging in air for 30 days. First-principle and molecular dynamics simulation results confirmed that compared with phosphorene, antimonene is less likely to be oxidized and possesses higher thermodynamic stability in oxygen atmosphere at room temperature. Moreover, antimonene polygons show high electrical conductivity up to 104 S m-1 and good optical transparency in the visible light range, promising in transparent conductive electrode applications.

  5. Van der Waals and resonance interactions between accelerated atoms in vacuum and the Unruh effect

    NASA Astrophysics Data System (ADS)

    Lattuca, M.; Marino, J.; Noto, A.; Passante, R.; Rizzuto, L.; Spagnolo, S.; Zhou, W.

    2017-08-01

    We discuss different physical effects related to the uniform acceleration of atoms in vacuum, in the framework of quantum electrodynamics. We first investigate the van der Waals/Casimir-Polder dispersion and resonance interactions between two uniformly accelerated atoms in vacuum. We show that the atomic acceleration significantly affects the van der Waals force, yielding a different scaling of the interaction with the interatomic distance and an explicit time dependence of the interaction energy. We argue how these results could allow for an indirect detection of the Unruh effect through dispersion interactions between atoms. We then consider the resonance interaction between two accelerated atoms, prepared in a correlated Bell-type state, and interacting with the electromagnetic field in the vacuum state, separating vacuum fluctuations and radiation reaction contributions, both in the free-space and in the presence of a perfectly reflecting plate. We show that nonthermal effects of acceleration manifest in the resonance interaction, yielding a change of the distance dependence of the resonance interaction energy. This suggests that the equivalence between temperature and acceleration does not apply to all radiative properties of accelerated atoms. To further explore this aspect, we evaluate the resonance interaction between two atoms in non inertial motion in the coaccelerated (Rindler) frame and show that in this case the assumption of an Unruh temperature for the field is not required for a complete equivalence of locally inertial and coaccelerated points of views.

  6. Thermal transport in van der Waals solids from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Lindroth, Daniel O.; Erhart, Paul

    2016-09-01

    The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theory calculations. To this end, a recent van der Waals density functional (vdW-DF-CX) is employed, which is shown to yield excellent agreement with reference data for the structural parameters. The calculated in-plane thermal conductivity compares well with experimental room-temperature values, when phonon-phonon and isotopic scattering are included. To explain the behavior over the entire available temperature range one must, however, include additional (temperature independent) scattering mechanisms that limit the mean free path. Generally, the primary heat carrying modes have mean free paths of 1 μ m or more, which makes these materials very susceptible to structural defects. The conductivity of Mo- and W-based transition metal dichalcogenides is primarily determined by the chalcogenide species and increases in the order Te-Se-S. While for the tellurides and selenides the transition metal element has a negligible effect, the conductivity of WS2 is notably higher than for MoS2, which may be traced to the much larger phonon band gap of the former. Overall, the present study provides a consistent set of thermal conductivities that reveal chemical trends and constitute the basis for future investigations of van der Waals solids.

  7. Atomically Sharp Interface in an h-BN-epitaxial graphene van der Waals Heterostructure

    PubMed Central

    Sediri, Haikel; Pierucci, Debora; Hajlaoui, Mahdi; Henck, Hugo; Patriarche, Gilles; Dappe, Yannick J.; Yuan, Sheng; Toury, Bérangère; Belkhou, Rachid; Silly, Mathieu G.; Sirotti, Fausto; Boutchich, Mohamed; Ouerghi, Abdelkarim

    2015-01-01

    Stacking various two-dimensional atomic crystals is a feasible approach to creating unique multilayered van der Waals heterostructures with tailored properties. Herein for the first time, we present a controlled preparation of large-area h-BN/graphene heterostructures via a simple chemical deposition of h-BN layers on epitaxial graphene/SiC(0001). Van der Waals forces, which are responsible for the cohesion of the multilayer system, give rise to an abrupt interface without interdiffusion between graphene and h-BN, as shown by X-ray Photoemission Spectroscopy (XPS) and direct observation using scanning and High-Resolution Transmission Electron Microscopy (STEM/HRTEM). The electronic properties of graphene, such as the Dirac cone, remain intact and no significant charge transfer i.e. doping, is observed. These results are supported by Density Functional Theory (DFT) calculations. We demonstrate that the h-BN capped graphene allows the fabrication of vdW heterostructures without altering the electronic properties of graphene. PMID:26585245

  8. An introduction to the Dieterici Equation and the van der Waal Equation

    NASA Astrophysics Data System (ADS)

    Sheldon, John

    2003-11-01

    The derivation of the ideal gas law by using the kinetic theory of gases is usually presented in an undergraduate physics thermodynamics texts and physical chemistry texts. Following these derivations is the introduction of nonideal effects and the empirical equations of state: the van der Waals equation and the Dieterici equation. These are sometimes are simply given without comment as to the origin of the terms in them. An introduction to a "derivation" of these equations, appropriate for the undergraduate thermodynamics course, is given herein. Empirical equations are not rigorously derived, but rather they are invented, the so-called derivation simply serves to make the empirical terms appear reasonable.The barometric equation is exploited to get an expression for the effective attractive molecular forces. The differential form of the barometric is derived using kinetic theory, then from the barometric equation we get the Dieterici Equation an expansion of the Dieterici Equation, yields the van der Waals Equation of state. The relationship between the empirical constants is also discussed

  9. Adsorption by design: Tuning atom-graphene van der Waals interactions via mechanical strain

    NASA Astrophysics Data System (ADS)

    Nichols, Nathan S.; Del Maestro, Adrian; Wexler, Carlos; Kotov, Valeri N.

    2016-05-01

    We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene strain ranging from weak to moderately strong. We show that the van der Waals potential can be significantly enhanced by strain, and present applications of our results to the problem of elastic scattering of atoms from graphene. In particular, we find that quantum reflection can be significantly suppressed by strain, meaning that dissipative inelastic effects near the surface become of increased importance. Furthermore, we introduce a method to independently estimate the Lennard-Jones parameters used in an effective model of He interacting with graphene, and determine how they depend on strain. At short distances, we find that strain tends to reduce the interaction strength by pushing the location of the adsorption potential minima to higher distances above the deformed graphene sheet. This opens up the exciting possibility of mechanically engineering an adsorption potential, with implications for the formation and observation of anisotropic low-dimensional superfluid phases.

  10. Strain-Induced Electronic Structure Changes in Stacked van der Waals Heterostructures.

    PubMed

    He, Yongmin; Yang, Yang; Zhang, Zhuhua; Gong, Yongji; Zhou, Wu; Hu, Zhili; Ye, Gonglan; Zhang, Xiang; Bianco, Elisabeth; Lei, Sidong; Jin, Zehua; Zou, Xiaolong; Yang, Yingchao; Zhang, Yuan; Xie, Erqing; Lou, Jun; Yakobson, Boris; Vajtai, Robert; Li, Bo; Ajayan, Pulickel

    2016-05-11

    Vertically stacked van der Waals heterostructures composed of compositionally different two-dimensional atomic layers give rise to interesting properties due to substantial interactions between the layers. However, these interactions can be easily obscured by the twisting of atomic layers or cross-contamination introduced by transfer processes, rendering their experimental demonstration challenging. Here, we explore the electronic structure and its strain dependence of stacked MoSe2/WSe2 heterostructures directly synthesized by chemical vapor deposition, which unambiguously reveal strong electronic coupling between the atomic layers. The direct and indirect band gaps (1.48 and 1.28 eV) of the heterostructures are measured to be lower than the band gaps of individual MoSe2 (1.50 eV) and WSe2 (1.60 eV) layers. Photoluminescence measurements further show that both the direct and indirect band gaps undergo redshifts with applied tensile strain to the heterostructures, with the change of the indirect gap being particularly more sensitive to strain. This demonstration of strain engineering in van der Waals heterostructures opens a new route toward fabricating flexible electronics.

  11. Band Alignment and Minigaps in Monolayer MoS2-Graphene van der Waals Heterostructures.

    PubMed

    Pierucci, Debora; Henck, Hugo; Avila, Jose; Balan, Adrian; Naylor, Carl H; Patriarche, Gilles; Dappe, Yannick J; Silly, Mathieu G; Sirotti, Fausto; Johnson, A T Charlie; Asensio, Maria C; Ouerghi, Abdelkarim

    2016-07-13

    Two-dimensional layered MoS2 shows great potential for nanoelectronic and optoelectronic devices due to its high photosensitivity, which is the result of its indirect to direct band gap transition when the bulk dimension is reduced to a single monolayer. Here, we present an exhaustive study of the band alignment and relativistic properties of a van der Waals heterostructure formed between single layers of MoS2 and graphene. A sharp, high-quality MoS2-graphene interface was obtained and characterized by micro-Raman spectroscopy, high-resolution X-ray photoemission spectroscopy (HRXPS), and scanning high-resolution transmission electron microscopy (STEM/HRTEM). Moreover, direct band structure determination of the MoS2/graphene van der Waals heterostructure monolayer was carried out using angle-resolved photoemission spectroscopy (ARPES), shedding light on essential features such as doping, Fermi velocity, hybridization, and band-offset of the low energy electronic dynamics found at the interface. We show that, close to the Fermi level, graphene exhibits a robust, almost perfect, gapless, and n-doped Dirac cone and no significant charge transfer doping is detected from MoS2 to graphene. However, modification of the graphene band structure occurs at rather larger binding energies, as the opening of several miniband-gaps is observed. These miniband-gaps resulting from the overlay of MoS2 and the graphene layer lattice impose a superperiodic potential.

  12. van der Waals epitaxial ultrathin two-dimensional nonlayered semiconductor for highly efficient flexible optoelectronic devices.

    PubMed

    Wang, Qisheng; Xu, Kai; Wang, Zhenxing; Wang, Feng; Huang, Yun; Safdar, Muhammad; Zhan, Xueying; Wang, Fengmei; Cheng, Zhongzhou; He, Jun

    2015-02-11

    Despite great progress in synthesis and application of graphene-like materials, it remains a considerable challenge to prepare two-dimensional (2D) nanostructures of nonlayered materials that may bring us surprising physical and chemical properties. Here, we propose a general strategy for the growth of 2D nonlayered materials by van der Waals epitaxy (vdWE) growth with two conditions: (1) the nonlayered materials satisfy 2D anisotropic growth and (2) the growth is implemented on the van der Waals substrates. Large-scale ultrathin 2D Pb(1-x)Sn(x)Se nanoplates (∼15-45 nm) have been produced on mica sheets by applying this strategy. Benefiting from the 2D geometry of Pb(1-x)Sn(x)Se nanoplates and the flexibility of mica sheet, flexible photodetectors that exhibit fast, reversible, and stable photoresponse and broad spectra detection ranging from UV to infrared light (375, 473, 632, 800, and 980 nm) are in situ fabricated based on Pb(1-x)Sn(x)Se nanoplates. We anticipate that more nonlayered materials will be developed into 2D nanostructures through vdWE, enabling the exploitation of novel electronic and optoelectronic devices.

  13. Structural and quantum properties of van der Waals cluster near the unitary regime

    NASA Astrophysics Data System (ADS)

    Lekala, M. L.; Chakrabarti, B.; Haldar, S. K.; Roy, R.; Rampho, G. J.

    2017-07-01

    We study the structural and several quantum properties of three-dimensional bosonic cluster interacting through van der Waals potential at large scattering length. We use Faddeev-type decomposition of the many-body wave function which includes all possible two-body correlations. At large scattering length, we observe spatially extended states which exhibit the exponential dependence on the state number. The cluster ground state energy shows universal nature at large negative scattering length. We also find the existence of generalized Tjon lines for N-body clusters. Signature of universal behaviour of weakly bound clusters can be observed in experiments of ultracold Bose gases. We also study the spectral statistics of the system. We calculate both the short-range fluctuation and long-range correlation and observe semi-Poisson distribution which interpolates the Gaussian Orthogonal Ensemble (GOE) and Poisson statistics of random matrix theory. It indicates that the van der Waal cluster near the unitary becomes highly complex and correlated. However additional study of P (r) distribution (without unfolding of energy spectrum) reveals the possibility of chaos for larger cluster.

  14. Establishing consistent van der Waals volumes of polyatomic ions from crystal structures.

    PubMed

    Beichel, Witali; Eiden, Philipp; Krossing, Ingo

    2013-10-07

    Based on temperature (T) dependent crystal structure data of seven organic salts, a radii-based scheme for the calculation of the van der Waals volume (V(vdw)) is analyzed. The obtained volumes (V(vdw,r), r=radius-based) are nearly T independent. An ion volume partitioning scheme is proposed by fixing the anion volumes of [Cl](-), [Br](-), [I](-), [BF(4)](-), [PF(6)](-), [OTf](-) and [NTf(2)](-). The van der Waals volumes (V(vdw,r) (+/-)) of 48 ions are established, with low standard deviations (0.2-3.6 Å(3), 0.1-4.5 % of V(vdw,r) (+/-)). The ion volumes are independent of the counterion and one crystal structure already suffices for their derivation. Correlations of the viscosity with V(vdw,r) via a Litovitz ansatz and our recently derived Arrhenius-type approach prove that these volumes are suitable for the volume-based description and prediction of IL properties. The corresponding correlation coefficient for the latter is R(2)=0.86 for 40 ILs (354 data points) in the T range of 253-373 K.

  15. Exciton-polaritons in van der Waals heterostructures embedded in tunable microcavities

    NASA Astrophysics Data System (ADS)

    Dufferwiel, S.; Schwarz, S.; Withers, F.; Trichet, A. A. P.; Li, F.; Sich, M.; Del Pozo-Zamudio, O.; Clark, C.; Nalitov, A.; Solnyshkov, D. D.; Malpuech, G.; Novoselov, K. S.; Smith, J. M.; Skolnick, M. S.; Krizhanovskii, D. N.; Tartakovskii, A. I.

    2015-10-01

    Layered materials can be assembled vertically to fabricate a new class of van der Waals heterostructures a few atomic layers thick, compatible with a wide range of substrates and optoelectronic device geometries, enabling new strategies for control of light-matter coupling. Here, we incorporate molybdenum diselenide/hexagonal boron nitride (MoSe2/hBN) quantum wells in a tunable optical microcavity. Part-light-part-matter polariton eigenstates are observed as a result of the strong coupling between MoSe2 excitons and cavity photons, evidenced from a clear anticrossing between the neutral exciton and the cavity modes with a splitting of 20 meV for a single MoSe2 monolayer, enhanced to 29 meV in MoSe2/hBN/MoSe2 double-quantum wells. The splitting at resonance provides an estimate of the exciton radiative lifetime of 0.4 ps. Our results pave the way for room-temperature polaritonic devices based on multiple-quantum-well van der Waals heterostructures, where polariton condensation and electrical polariton injection through the incorporation of graphene contacts may be realized.

  16. Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole.

    PubMed

    Gattinoni, Chiara; Michaelides, Angelos

    2015-01-01

    The corrosion of materials is an undesirable and costly process affecting many areas of technology and everyday life. As such, considerable effort has gone into understanding and preventing it. Organic molecule based coatings can in certain circumstances act as effective corrosion inhibitors. Although they have been used to great effect for more than sixty years, how they function at the atomic-level is still a matter of debate. In this work, computer simulation approaches based on density functional theory are used to investigate benzotriazole (BTAH), one of the most widely used and studied corrosion inhibitors for copper. In particular, the structures formed by protonated and deprotonated BTAH molecules on Cu(111) have been determined and linked to their inhibiting properties. It is found that hydrogen bonding, van der Waals interactions and steric repulsions all contribute in shaping how BTAH molecules adsorb, with flat-lying structures preferred at low coverage and upright configurations preferred at high coverage. The interaction of the dehydrogenated benzotriazole molecule (BTA) with the copper surface is instead dominated by strong chemisorption via the azole moiety with the aid of copper adatoms. Structures of dimers or chains are found to be the most stable structures at all coverages, in good agreement with scanning tunnelling microscopy results. Benzotriazole thus shows a complex phase behaviour in which van der Waals forces play an important role and which depends on coverage and on its protonation state and all of these factors feasibly contribute to its effectiveness as a corrosion inhibitor.

  17. Two-dimensional antimonene single crystals grown by van der Waals epitaxy

    PubMed Central

    Ji, Jianping; Song, Xiufeng; Liu, Jizi; Yan, Zhong; Huo, Chengxue; Zhang, Shengli; Su, Meng; Liao, Lei; Wang, Wenhui; Ni, Zhenhua; Hao, Yufeng; Zeng, Haibo

    2016-01-01

    Unlike the unstable black phosphorous, another two-dimensional group-VA material, antimonene, was recently predicted to exhibit good stability and remarkable physical properties. However, the synthesis of high-quality monolayer or few-layer antimonenes, sparsely reported, has greatly hindered the development of this new field. Here, we report the van der Waals epitaxy growth of few-layer antimonene monocrystalline polygons, their atomical microstructure and stability in ambient condition. The high-quality, few-layer antimonene monocrystalline polygons can be synthesized on various substrates, including flexible ones, via van der Waals epitaxy growth. Raman spectroscopy and transmission electron microscopy reveal that the obtained antimonene polygons have buckled rhombohedral atomic structure, consistent with the theoretically predicted most stable β-phase allotrope. The very high stability of antimonenes was observed after aging in air for 30 days. First-principle and molecular dynamics simulation results confirmed that compared with phosphorene, antimonene is less likely to be oxidized and possesses higher thermodynamic stability in oxygen atmosphere at room temperature. Moreover, antimonene polygons show high electrical conductivity up to 104 S m−1 and good optical transparency in the visible light range, promising in transparent conductive electrode applications. PMID:27845327

  18. van der Waals interaction energy and disjoining pressure at small separation.

    PubMed

    White, Lee R

    2010-03-01

    The divergence of the van der Waals interaction energy E(132)(L) between plane half-spaces 1 and 2 separated by medium 3 as the separation distance L tends to zero is naively thought of as due to the overlap of the atomic polarization centers. It follows that it may therefore be prevented by properly allowing for the finite size of the atomic species which would prevent the overlap. The distance cutoff model is a simple example of such a modification. The present paper demonstrates that this is not ultimately the origin of the divergence and, that although finite atomic dimensions would alleviate the embarrassment, non-overlap does not properly address the thermodynamic restriction that pertains to the interaction energy. By allowing in an albeit approximate way for the wavelength dependence of the material dielectric response functions epsilon(i xi, k) which arise naturally in the modern Lifshitz theory for this interaction, a form for the van der Waals energy and the corresponding disjoining pressure may be derived which obey the thermodynamic constraint and remove the divergence as L-->0. The energy and disjoining pressure in this new model are compared with the classic non-retarded results and the length cutoff model.

  19. van der Waals-Tonks-type equations of state for hard-hypersphere fluids in four and five dimensions.

    PubMed

    Wang, Xian-Zhi

    2004-04-15

    Recently, we developed accurate van der Waals-Tonks-type equations of state for hard-disk and hard-sphere fluids by using the known virial coefficients. In this paper, we derive the van der Waals-Tonks-type equations of state. We further apply these equations of state to hard-hypersphere fluids in four and five dimensions. In the low-density fluid regime, these equations of state are in good agreement with the simulation results and existing equations of state.

  20. Hydrogenic Rydberg States of Molecular van der Waals Complexes: Resolved Rydberg Spectroscopy of DABCO-N2

    NASA Astrophysics Data System (ADS)

    Cockett, Martin C.; Watkins, Mark J.

    2004-01-01

    The complementary threshold ionization techniques of MATI and ZEKE spectroscopy have been used to reveal well-resolved, long-lived (>10 μs) hydrogenic Rydberg series (50≤n≤98) in a van der Waals complex formed between a polyatomic molecule and a diatomic molecule for the first time. The series are observed within 50 cm-1 of the adiabatic ionization threshold as well as two core-excited thresholds corresponding to excitation of up to two quanta in the van der Waals vibra­tional mode.

  1. Self-consistent van der Waals density functional: Development and Applications

    NASA Astrophysics Data System (ADS)

    Cooper, Valentino

    2008-03-01

    The inability of density functional theory (DFT), with standard exchange-correlation functionals, to correctly describe van der Waals/dispersion (vdW) interactions has severely limited its applicability to sparsely packed systems, such as organic and biological molecules. Numerous attempts have been made to correct these deficiencies; however, many of them either require extensive reparameterization for each new situation or scale poorly with system size. In this paper, I will discuss the development and implementation of an exchange-correlation functional which correctly incorporates non-local vdW interactions within DFT (vdW-DF)ootnotetextM. Dion, H. Rydberg, E. Schröder, B. I. Lundqvist and D. C. Langreth, Phys. Rev. Lett., 92, 246401 (2004). In addition, I will present our recent development of the corresponding exchange- correlation potential (Vxc)ootnotetextT. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and David C. Langreth, Phys. Rev. B, 76, 125112 (2007). The Vxc gives us the ability to compute Hellmann-Feynman forces, allowing for structural relaxations and molecular dynamics simulation. Using the Vxc I will examine the nature of the van der Waals bond between molecules. Finally, to demonstrate the power of the vdW-DF, I will discuss our relatively large scale application of the functional to study the influence of stacking interactions on the structure and stability of DNA. Here, I will show how these interactions are crucial for defining the twist and base pair separation in DNA and how methyl-nucleobase and methyl-methyl interactions give additional stability to DNA.

  2. Fourier Transform Microwave Spectroscopy of Multiconformational Molecules and Van Der Waals Complexes.

    NASA Astrophysics Data System (ADS)

    Hight Walker, Angela Renee

    1995-01-01

    With the use of a Fourier transform microwave (FTM) spectrometer, structural determinations of two types of species; multiconformational molecules and van der Waals complexes, have been performed. Presented in this thesis are three sections summarizing this research effort. The first section contains a detailed explanation of the FTM instrument. In Section II, the study of three multiconformational molecules is presented as two chapters. Finally, three chapters in Section III outline the work still in progress on many van der Waals complexes. Section I was written to be a "manual" for the FTM spectrometer and to aid new additions to the group in their understanding of the instrument. An instruction guide is necessary for home-built instruments such as this one due to their unique design and application. Vital techniques and theories are discussed and machine operation is outlined. A brief explanation of general microwave spectroscopy as performed on an FTM spectrometer is also given. Section II is composed of two chapters pertaining to multiconformational molecules. In Chapter 2, a complete structural analysis of dipropyl ether is reported. The only conformer assigned had C_{rm s} symmetry. Many transitions are yet unassigned. Chapter 3 summarizes an investigation of two nitrosamines; methyl ethyl and methyl propyl nitrosamine. Only one conformer was observed for methyl ethyl nitrosamine, but two were assigned to methyl propyl nitrosamine. Nuclear hyperfine structure and internal methyl rotation complicated the spectra. The final section, Section III, contains the ongoing progress on weakly bound van der Waals complexes. The analysis of the OCS--HBr complex identified the structure as quasi-linear with large amplitude bending motions. Five separate isotopomers were assigned. Transitions originating from the HBr--DBr complex were measured and presented in Chapter 5. Although early in the analysis, the structure was determined to be bent and deuterium bonded. The

  3. Vibrational energy transfer in molecular collisions andvan der Waals clusters: Experiments and trajectory calculations

    NASA Astrophysics Data System (ADS)

    Yoder, Laurie Miller

    2000-09-01

    Polyatomic molecules with significant amounts of vibrational energy have high state densities that preclude state-to-state energy transfer observations. Both experiments and calculations are used to quantify energy transfer within this energy continuum. The work focuses on vibrationally excited aromatic molecules containing 10 to 15 atoms (pyrazine, benzene, methylpyrazine, toluene, pyrimidine, and aniline). In collisional experiments, the average vibrational energy of hot molecules was monitored by infrared fluorescence as they were deactivated by collisions with the bath. The experimental data were modeled with master equation simulations. The results for pyrazine show that the temperature dependence of the energy transfer is weak, and the average energy transferred per collision is approximately linearly dependent on vibrational energy. The experimental data cannot be modeled without invoking a biexponential collision step-size distribution, which implies that ``supercollisions,'' or very strongly deactivating collisions, are important. Additional information on the dynamics of energy transfer can be obtained through the vibrational predissociation of van der Waals dimers, which is the half-collision analog of a full collision. The ion imaging technique and a velocity-resolved time-of-flight technique were used to quantify the recoil energy released in the vibrational predissociation of triplet state mixed van der Waals dimers which contain ~2000 to ~8000 cm-1 of vibrational energy. The resulting recoil energy distributions peak near zero energy and are monotonically decreasing functions of energy. The fraction of initially available vibrational energy that appears as recoil energy is small. The average recoil energy is not strongly dependent on the initial vibrational energy or the density of states of the aromatic donor. Completely statistical models are unable to describe the results. Vibrational energy transfer both in van der Waals cluster predissociation

  4. Vibronic structure of the cyclopentadienyl radical and its nonrigid van der Waals cluster with nitrogen

    NASA Astrophysics Data System (ADS)

    Sun, S.; Bernstein, E. R.

    1995-09-01

    Fluorescence excitation and two color mass resolved excitation spectroscopy are employed to study the D1(2A2″)←D0(2E1″) vibronic transitions of the cyclopentadienyl radical (cpd) and its van der Waals cluster with nitrogen. The radical is created by photolysis of the cyclopentadiene dimer and cooled by expansion from a supersonic nozzle. The cpd(N2)1 cluster is generated in this cooling process. Mass resolved excitation spectra of cpd are obtained for the first 1200 cm-1 of the D1←D0 transition. The excitation spectrum of cpd(N2)1 shows a complicated structure for the origin transition. With the application of hole burning spectroscopy, we are able to assign all the cluster transitions to a single isomer. The features are assigned to a 55 cm-1 out-of-plane van der Waals mode stretch and contortional (rotational) motions of the N2 molecule with respect to the cpd radical. Empirical potential energy calculations are used to predict the properties of this cluster and yield the following results: (1) the N2 molecular axis is perpendicular to the cpd fivefold axis and parallel to the plane of the cpd ring with the two molecular centers of mass lying on the fivefold ring axis; (2) the binding energy of cpd(N2)1 is 434 cm-1; and (3) the rotational motion of the N2 molecule is essentially unhindered about the cpd fivefold axis. The molecular symmetry group D5h(MS) is applied to the nonrigid cluster, and optical selection rules exclude even↔odd transitions (Δn=0, ±2, ±4,... allowed) between the different contortional levels. Tentative assignments are given to the observed contortional features based on these considerations. The barrier to internal rotation is also small in the excited state. The results for the cpd(N2)1 van der Waals cluster are compared to those for the benzene (N2)1 and benzyl radical (N2)1 clusters.

  5. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

    DOE PAGES

    Ganesh, P.; Kim, Jeongnim; Park, Changwon; ...

    2014-11-03

    In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based onmore » point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.« less

  6. High Energy Proton-Proton Elastic Scattering for Large Momentum Transfers and Van der Waals Type Model

    NASA Astrophysics Data System (ADS)

    Aleem, F.

    1980-03-01

    The most recent measurements of the angular distribution in proton-proton elastic scattering at sqrt{s}=27.4, 45 and 62GeV with squared four momentum transfer, -t, extending up to 14(GeV/c)2, have been explained using Van der Waals type model.

  7. Wolff algorithm and anisotropic continuous-spin models: An application to the spin-van der Waals model

    NASA Astrophysics Data System (ADS)

    D'onorio de Meo, Marco; Oh, Suhk Kun

    1992-07-01

    The problem of applying Wolff's cluster algorithm to anisotropic classical spin models is resolved by modifying a part of the Wolff algorithm. To test the effectiveness of our modified algorithm, the spin-van der Waals model is investigated in detail. Our estimate of the dynamical exponent of the model is z=0.19+/-0.04.

  8. van der Waals-Tonks-type equations of state for hard-disk and hard-sphere fluids.

    PubMed

    Wang, Xian Zhi

    2002-09-01

    Using the known virial coefficients of hard-disk and hard-sphere fluids, we develop van der Waals-Tonks-type equations of state for hard-disk and hard-sphere fluids. In the low-density fluid regime, these equations of state are in good agreement with the simulation results and the existing equations of state.

  9. Spherical-shell model for the van der Waals coefficients between fullerenes and/or nearly spherical nanoclusters.

    PubMed

    Perdew, John P; Tao, Jianmin; Hao, Pan; Ruzsinszky, Adrienn; Csonka, Gábor I; Pitarke, J M

    2012-10-24

    Fullerene molecules such as C(60) are large nearly spherical shells of carbon atoms. Pairs of such molecules have a strong long-range van der Waals attraction that can produce scattering or binding into molecular crystals. A simplified classical-electrodynamics model for a fullerene is a spherical metal shell, with uniform electron density confined between outer and inner radii (just as a simplified model for a nearly spherical metallic nanocluster is a solid metal sphere or filled shell). For the spherical-shell model, the exact dynamic multipole polarizabilities are all known analytically. From them, we can derive exact analytic expressions for the van der Waals coefficients of all orders between two spherical metal shells. The shells can be identical or different, and hollow or filled. To connect the model to a real fullerene, we input the static dipole polarizability, valence electron number and estimated shell thickness t of the real molecule. Our prediction for the leading van der Waals coefficient C(6) between two C(60) molecules ((1.30 ± 0.22) × 10(5) hartree bohr(6)) agrees well with a prediction for the real molecule from time-dependent density functional theory. Our prediction is remarkably insensitive to t. Future work might include the prediction of higher-order (e.g. C(8) and C(10)) coefficients for C(60), applications to other fullerenes or nearly spherical metal clusters, etc. We also make general observations about the van der Waals coefficients.

  10. Comparative van der Waals density-functional study of graphene on metal surfaces

    NASA Astrophysics Data System (ADS)

    Hamada, Ikutaro; Otani, Minoru

    2010-10-01

    We present a comparative van der Waals density-functional (vdW-DF) study of graphene adsorbed on (111) surfaces of Ni, Cu, Pd, Ag, Au, and Pt, using the second version of vdW-DF (vdW-DF2) of Lee [Phys. Rev. B 82, 081101(R) (2010)]10.1103/PhysRevB.82.081101 and the exchange functional (C09) developed by Cooper [Phys. Rev. B 81, 161104(R) (2010)]10.1103/PhysRevB.81.161104. We show that the use of the vdW-DF2 correlation together with the C09 exchange yields the most satisfactory results: Adsorption geometries of graphene are in good agreement with available experiment data, and the electronic structure of graphene varies depending on the nature of the substrate. Band-gap opening at the K point observed on the Ni(111) surface is reproduced reasonably well.

  11. Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory

    NASA Astrophysics Data System (ADS)

    Johnston, Karen; Pekoz, Rengin; Donadio, Davide

    2016-02-01

    Adsorption of aromatic molecules on surfaces is widely studied due to applications in molecular electronics. In this work, the adsorption of iodobenzene molecules on the Pt(111) surface has been studied using density functional theory. Iodobenzene molecules, with various numbers of iodine atoms, have two non-dissociative adsorption minima. One structure exhibits chemisorption between the ring and the surface (short-range) and the other structure exhibits chemisorption between the iodine ions and the surface (long-range). Both structures have a strong van der Waals interaction with the surface. In general, the adsorption energy increases as the number of iodine atoms increases. The dissociated structure of monoiodobenzene was investigated, and the dissociation barrier and the barrier between the short- and long-range states were compared.

  12. Encapsulation of organic molecules in carbon nanotubes: role of the van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Dappe, Y. J.

    2014-02-01

    Carbon nanotubes are fascinating nano-objects not only from a fundamental point of view but also with respect to their remarkable properties, holding great potential in new materials design. When combined with organic molecules, these properties can be enhanced or modulated in order to fulfil the demand in domains as diverse as molecular electronics, biomaterials or even construction engineering, to name a few. To adequately conceive these hybrid materials it is essential to fully appreciate the nature of molecule-carbon nanotube interactions. In this review, we will discuss some relevant fundamental and applied research done on encapsulated molecules in carbon nanotubes. We will particularly focus on the weak and van der Waals interactions which rule the molecule-tube coupling. Therefore a small state of the art on the theoretical methods used to describe these interactions is presented here. Then, we will discuss various applications of molecular encapsulation, where we will consider structural, magnetic, charge transfer and transport, and optical properties.

  13. Thermal electron attachment to oxygen and van der Waals molecules containing oxygen

    NASA Astrophysics Data System (ADS)

    Shimamori, Hiroshi; Fessenden, Richard W.

    1981-01-01

    Thermal electron attachment to O2 has been studied for pure O2 (16O2 and 18O2), O2-N2, O2-CO, and O2-n-C4H10 (16O2 and 18O2) systems at temperatures from ˜330 down to 78° K using pulse radiolysis and microwave conductivity. For pure O2, O2-N2, and O2-CO mixtures, the electron attachment rates showed three-body pressure dependences at all temperatures over the pressure range studied (PO2<10Torr, PN2<60 Torr, PCO<40 Torr). The three-body rate constant of 16O2 decreases from ˜2.4×10-30 cm6 molecule-2 sec-1 at 330 °K to about 0.9×10-30 cm6 molecule-2 sec-1 at ˜ 140 °K but unexpectedly increases again to about 1.7×10-30 cm6 molecule-2 sec-1 at 79 °K. Similarly, the three-body rate constant of 18O2 decreases from 5.1×10-30 cm6 molecule-2 sec-1 at 300 °K to 1.8×10-30 cm6 molecule-2 sec-1 at ˜110 °K but increases to 2.3×10-30 cm6 molecule-2 sec-1 at 80 °K. The three-body rate constant of N2 shows a more dramatic monotonic increase from 0.9×10-31 cm6 molecule-2 sec-1 at 300 °K to 9.4×10-31 cm6 molecule-2 sec-1 at 78 °K. In the case of CO, the three-body rate constant appears to have a very shallow minimum around 170 °K and again increases with further decrease of temperature. Since theory predicts a simple decrease in rate constant with reduced temperature, an extra contribution to the rate constant which increases with lowered temperature is evident. Electron attachment to the van der Waals molecules (O2)2, (O2ṡN2), and (O2ṡCO) is proposed to account for this behavior. It has been found that the dependence of the excess rate on temperature follows rather closely the predicted concentration of van der Waals molecules. Qualitatively, this observation suggests that the rate constant for electron attachment to the van der Waals molecules is only weakly dependent on temperature. The estimated rate constants for this attachment are nearly two orders of magnitude larger than for O2 itself. A discussion of possible reasons for this large increase is given

  14. 1-D Van der Waals Foams Heated by Ion Beam Energy Deposition

    SciTech Connect

    Zylstra, A; Barnard, J J; More, R M

    2010-03-19

    One dimensional simulations of various initial average density aluminum foams (modeled as slabs of solid metal separated by low density regions) heated by volumetric energy deposition are conducted with a Lagrangian hydrodynamics code using a van der Waals equation of state (EOS). The resulting behavior is studied to facilitate the design of future warm dense matter (WDM) experiments at LBNL. In the simulations the energy deposition ranges from 10 to 30 kJ/g and from 0.075 to 4.0 ns total pulse length, resulting in temperatures from approximately 1 to 4 eV. We study peak pressures and temperatures in the foams, expansion velocity, and the phase evolution. Five relevant time scales in the problem are identified. Additionally, we present a method for characterizing the level of inhomogeneity in a foam target as it is heated and the time it takes for a foam to homogenize.

  15. 1-D Van der Waals Foams Heated by Ion Beam Energy Deposition

    SciTech Connect

    Zylstra, A. B.; Barnard, J. J.; More, R. M.

    2009-12-23

    One dimensional simulations of various initial average density aluminum foams (modeled as slabs of solid metal separated by low density regions) heated by volumetric energy deposition are conducted with a Lagrangian hydrodynamics code using a van der Waals equation of tate (EOS). The resulting behavior is studied to facilitate the design of future warm dense matter (WDM) experiments at LBNL. In the simulations the energy deposition ranges from 10 to 30 kJ/g and from 0.075 to 4.0 ns total pulse length, resulting in temperatures from approximately 1 o 4 eV. We study peak pressures and temperatures in the foams, expansion velocity, and the phase evolution. Five relevant time scales in the problem are identified. Additionally, we present a method for characterizing the level of inhomogeneity in a foam target as it is heated and the time it takes for a foam to homogenize.

  16. Microwave Observation of the Van Der Waals Complex O_2-CO

    NASA Astrophysics Data System (ADS)

    Marshall, Frank E.; Persinger, Thomas D.; Gillcrist, David Joseph; Moon, Nicole; Ndengue, Steve Alexandre; Dawes, Richard; Grubbs, G. S., II

    2016-06-01

    FTMW spectroscopy has long been known to be a powerful tool in characterizing van der Waals complexes. Along with this, advances in microwave technology and computing have made complicated spin-interaction systems much easier to observe and characterize. One such system, O_2-CO has been observed for the first time on a CP-FTMW spectrometer operational in the 6-18 GHz region. Preliminary observations and calculations indicate a slipped-parallel structure. High level calculations are ongoing, including the construction of a 4D potential energy surface. Rotational assignments, along with any observed fine structure due to the ^3Σ ground state of O_2 will be discussed. Stewart Novick, Bibliography of Rotational Spectra of Weakly Bound Complexes

  17. Van der Waals-like behaviour of charged black holes and hysteresis in the dual QFTs

    NASA Astrophysics Data System (ADS)

    Cadoni, Mariano; Franzin, Edgardo; Tuveri, Matteo

    2017-05-01

    Using the rules of the AdS/CFT correspondence, we compute the spherical analogue of the shear viscosity, defined in terms of the retarded Green function for the stress-energy tensor for QFTs dual to five-dimensional charged black holes of general relativity with a negative cosmological constant. We show that the ratio between this quantity and the entropy density, η ˜ / s, exhibits a temperature-dependent hysteresis. We argue that this hysteretic behaviour can be explained by the Van der Waals-like character of charged black holes, considered as thermodynamical systems. Under the critical charge, hysteresis emerges owing to the presence of two stable states (small and large black holes) connected by a meta-stable region (intermediate black holes). A potential barrier prevents the equilibrium path between the two stable states; the system evolution must occur through the meta-stable region, and a path-dependence of η ˜ / s is generated.

  18. Van der waals-like isotherms in a confined electrolyte by spherical and cylindrical nanopores.

    PubMed

    Aguilar-Pineda, Gabriel E; Jiménez-Angeles, Felipe; Yu, Jiang; Lozada-Cassou, Marcelo

    2007-03-01

    Electrolytes confined by spherical, cylindrical, and slit-like charged nanopores are studied. Results for ionic distribution profiles, pressures of the confined fluid, and absorption isotherms are obtained through the hypernetted chain/mean spherical approximation (HNC/MSA) integral equations theory. In spherical and cylindrical geometries, an inward, non-monotonic behavior of the pressure is found as confinement increases, implying a negative compressibility. The pressure vs volume isotherms resemble liquid-vapor van der Waals-like phase transition diagrams. This effect is correlated with a charge separation inside a spherical pore previously reported (Phys. Rev. Lett., 79, 3656, 1997). Here, the mechanism of charge separation and negative compressibility are explored in detail. When compared with the slit-like pore pressure, important qualitative differences are found.

  19. van der Waals interaction between a moving nano-cylinder and a liquid thin film.

    PubMed

    Ledesma-Alonso, René; Raphaël, Elie; Salez, Thomas; Tordjeman, Philippe; Legendre, Dominique

    2017-05-24

    We study the static and dynamic interaction between a horizontal cylindrical nano-probe and a thin liquid film. The effects of the physical and geometrical parameters, with a special focus on the film thickness, the probe speed, and the distance between the probe and the free surface are analyzed. Deformation profiles have been computed numerically from a Reynolds lubrication equation, coupled to a modified Young-Laplace equation, which takes into account the probe/liquid and the liquid/substrate non-retarded van der Waals interactions. We have found that the film thickness and the probe speed have a significant effect on the threshold separation distance below which the jump-to-contact instability is triggered. These results encourage the use of horizontal cylindrical nano-probes to scan thin liquid films, in order to determine either the physical or geometrical properties of the latter, through the measurement of interaction forces.

  20. Thermodynamic properties of van der Waals fluids from Monte Carlo simulations and perturbative Monte Carlo theory.

    PubMed

    Díez, A; Largo, J; Solana, J R

    2006-08-21

    Computer simulations have been performed for fluids with van der Waals potential, that is, hard spheres with attractive inverse power tails, to determine the equation of state and the excess energy. On the other hand, the first- and second-order perturbative contributions to the energy and the zero- and first-order perturbative contributions to the compressibility factor have been determined too from Monte Carlo simulations performed on the reference hard-sphere system. The aim was to test the reliability of this "exact" perturbation theory. It has been found that the results obtained from the Monte Carlo perturbation theory for these two thermodynamic properties agree well with the direct Monte Carlo simulations. Moreover, it has been found that results from the Barker-Henderson [J. Chem. Phys. 47, 2856 (1967)] perturbation theory are in good agreement with those from the exact perturbation theory.

  1. Van der Waals potential and vibrational energy levels of the ground state radon dimer

    NASA Astrophysics Data System (ADS)

    Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

    2017-08-01

    In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

  2. A bi-stable nanoelectromechanical non-volatile memory based on van der Waals force

    NASA Astrophysics Data System (ADS)

    Soon, Bo Woon; Jiaqiang Ng, Eldwin; Qian, You; Singh, Navab; Julius Tsai, Minglin; Lee, Chengkuo

    2013-07-01

    By using complementary-metal-oxide-semiconductor processes, a silicon based bi-stable nanoelectromechanical non-volatile memory is fabricated and characterized. The main feature of this device is an 80 nm wide and 3 μm high silicon nanofin (SiNF) of a high aspect ratio (1:35). The switching mechanism is realized by electrostatic actuation between two lateral electrodes, i.e., terminals. Bi-stable hysteresis behavior is demonstrated when the SiNF maintains its contact to one of the two terminals by leveraging on van der Waals force even after voltage bias is turned off. The compelling results indicate that this design is promising for realization of high density non-volatile memory application due to its nano-scale footprint and zero on-hold power consumption.

  3. Communication: Multiple-property-based diabatization for open-shell van der Waals molecules

    NASA Astrophysics Data System (ADS)

    Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C.

    2016-03-01

    We derive a new multiple-property-based diabatization algorithm. The transformation between adiabatic and diabatic representations is determined by requiring a set of properties in both representations to be related by a similarity transformation. This set of properties is determined in the adiabatic representation by rigorous electronic structure calculations. In the diabatic representation, the same properties are determined using model diabatic states defined as products of undistorted monomer wave functions. This diabatic model is generally applicable to van der Waals molecules in arbitrary electronic states. Application to locating seams of conical intersections and collisional transfer of electronic excitation energy is demonstrated for O2 - O2 in low-lying excited states. Property-based diabatization for this test system included all components of the electric quadrupole tensor, orbital angular momentum, and spin-orbit coupling.

  4. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections.

    PubMed

    Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara

    2014-03-28

    We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μB distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of -1.45 and 1.45 eV.

  5. Topological phase transition from trigonal warping in van der Waals multilayers

    NASA Astrophysics Data System (ADS)

    Zeng, Junjie; Ren, Yafei; Zhang, Kunhua; Qiao, Zhenhua

    2017-01-01

    In van der Waals multilayers of triangular lattice, trigonal warping occurs universally due to the interlayer hopping. We theoretically investigate the effect of trigonal warping upon distinctive topological phases, such as the quantum anomalous Hall effect (QAHE) and the quantum valley Hall effect (QVHE). Taking Bernal-stacked bilayer graphene as an example, we find that the trigonal warping plays a crucial role in the formation of QAHE in a large exchange field and/or interlayer potential difference by inducing extra band inversion points at a momentum further away from the high-symmetry point. The presence of trigonal warping shrinks the phase space of QAHE and QVHE, leading to the emergence of a valley-polarized QAHE with high Chern numbers ranging from C =-7 to 7 . These results suggest that the universal trigonal warping may play an important role when the Bloch states at momenta deviated from high-symmetry points are involved.

  6. Two-Dimensional Semiconductor Optoelectronics Based on van der Waals Heterostructures

    PubMed Central

    Lee, Jae Yoon; Shin, Jun-Hwan; Lee, Gwan-Hyoung; Lee, Chul-Ho

    2016-01-01

    Two-dimensional (2D) semiconductors such as transition metal dichalcogenides (TMDCs) and black phosphorous have drawn tremendous attention as an emerging optical material due to their unique and remarkable optical properties. In addition, the ability to create the atomically-controlled van der Waals (vdW) heterostructures enables realizing novel optoelectronic devices that are distinct from conventional bulk counterparts. In this short review, we first present the atomic and electronic structures of 2D semiconducting TMDCs and their exceptional optical properties, and further discuss the fabrication and distinctive features of vdW heterostructures assembled from different kinds of 2D materials with various physical properties. We then focus on reviewing the recent progress on the fabrication of 2D semiconductor optoelectronic devices based on vdW heterostructures including photodetectors, solar cells, and light-emitting devices. Finally, we highlight the perspectives and challenges of optoelectronics based on 2D semiconductor heterostructures. PMID:28335321

  7. Van der Waals epitaxy and characterization of hexagonal boron nitride nanosheets on graphene

    NASA Astrophysics Data System (ADS)

    Song, Yangxi; Zhang, Changrui; Li, Bin; Ding, Guqiao; Jiang, Da; Wang, Haomin; Xie, Xiaoming

    2014-07-01

    Graphene is highly sensitive to environmental influences, and thus, it is worthwhile to deposit protective layers on graphene without impairing its excellent properties. Hexagonal boron nitride (h-BN), a well-known dielectric material, may afford the necessary protection. In this research, we demonstrated the van der Waals epitaxy of h-BN nanosheets on mechanically exfoliated graphene by chemical vapor deposition, using borazine as the precursor to h-BN. The h-BN nanosheets had a triangular morphology on a narrow graphene belt but a polygonal morphology on a larger graphene film. The h-BN nanosheets on graphene were highly crystalline, except for various in-plane lattice orientations. Interestingly, the h-BN nanosheets preferred to grow on graphene than on SiO2/Si under the chosen experimental conditions, and this selective growth spoke of potential promise for application to the preparation of graphene/h-BN superlattice structures fabricated on SiO2/Si.

  8. Van der Waals epitaxy and characterization of hexagonal boron nitride nanosheets on graphene.

    PubMed

    Song, Yangxi; Zhang, Changrui; Li, Bin; Ding, Guqiao; Jiang, Da; Wang, Haomin; Xie, Xiaoming

    2014-01-01

    Graphene is highly sensitive to environmental influences, and thus, it is worthwhile to deposit protective layers on graphene without impairing its excellent properties. Hexagonal boron nitride (h-BN), a well-known dielectric material, may afford the necessary protection. In this research, we demonstrated the van der Waals epitaxy of h-BN nanosheets on mechanically exfoliated graphene by chemical vapor deposition, using borazine as the precursor to h-BN. The h-BN nanosheets had a triangular morphology on a narrow graphene belt but a polygonal morphology on a larger graphene film. The h-BN nanosheets on graphene were highly crystalline, except for various in-plane lattice orientations. Interestingly, the h-BN nanosheets preferred to grow on graphene than on SiO2/Si under the chosen experimental conditions, and this selective growth spoke of potential promise for application to the preparation of graphene/h-BN superlattice structures fabricated on SiO2/Si.

  9. Long-Lived Direct and Indirect Interlayer Excitons in van der Waals Heterostructures.

    PubMed

    Miller, Bastian; Steinhoff, Alexander; Pano, Borja; Klein, Julian; Jahnke, Frank; Holleitner, Alexander; Wurstbauer, Ursula

    2017-09-13

    We report the observation of a doublet structure in the low-temperature photoluminescence of interlayer excitons in heterostructures consisting of monolayer MoSe2 and WSe2. Both peaks exhibit long photoluminescence lifetimes of several tens of nanoseconds up to 100 ns verifying the interlayer nature of the excitons. The energy and line width of both peaks show unusual temperature and power dependences. While the low-energy peak dominates the spectra at low power and low temperatures, the high-energy peak dominates for high power and temperature. We explain the findings by two kinds of interlayer excitons being either indirect or quasi-direct in reciprocal space. Our results provide fundamental insights into long-lived interlayer states in van der Waals heterostructures with possible bosonic many-body interactions.

  10. Rarefaction waves in van der Waals fluids with an arbitrary number of degrees of freedom.

    PubMed

    Yuen, Albert; Barnard, John J

    2015-09-01

    The isentropic expansion of an instantaneously and homogeneously heated foil is calculated using a 1D fluid model. The initial temperature and density are assumed to be in the vicinity of the critical temperature and solid density, respectively. The fluid is assumed to satisfy the van der Waals equation of state with an arbitrary number of degrees of freedom. Self-similar Riemann solutions are found. With a larger number of degrees of freedom f, depending on the initial dimensionless entropy s[over ̃]_{0}, a richer family of foil expansion behaviors have been found. We calculate the domain in parameter space where these behaviors occur. In total, eight types of rarefaction waves are found and described.

  11. Van der Waals-coupled electronic states in incommensurate double-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Liu, Kaihui; Jin, Chenhao; Hong, Xiaoping; Kim, Jihoon; Zettl, Alex; Wang, Enge; Wang, Feng

    2014-10-01

    Non-commensurate two-dimensional materials such as a twisted graphene bilayer or graphene on boron nitride, consisting of components that have no finite common unit cell, exhibit emerging moiré physics such as novel Van Hove singularities, Fermi velocity renormalization, mini Dirac points and Hofstadter butterflies. Here we use double-walled carbon nanotubes as a model system for probing moiré physics in incommensurate one-dimensional systems, by combining structural and optical characterizations. We show that electron wavefunctions between incommensurate inner- and outer-wall nanotubes can hybridize strongly, contrary to the conventional wisdom of negligible electron hybridization due to destructive interference. The chirality-dependent inter-tube electronic coupling is described by one-dimensional zone folding of the electronic structure of twisted-and-stretched graphene bilayers. Our results demonstrate that incommensurate van der Waals interactions can be important for engineering the electronic structure and optical properties of one-dimensional materials.

  12. Efficient implementation of a van der Waals density functional: application to double-wall carbon nanotubes.

    PubMed

    Román-Pérez, Guillermo; Soler, José M

    2009-08-28

    We present an efficient implementation of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spatial integral. We factorize the integration kernel and use fast Fourier transforms to evaluate the self-consistent potential, total energy, and atomic forces, in O(NlogN) operations. The resulting overhead, for medium and large systems, is a small fraction of the total computational cost, representing a dramatic speedup over the O(N(2)) evaluation of the double integral. This opens the realm of first-principles simulations to the large systems of interest in soft matter and biomolecular problems. We apply the method to calculate the binding energies and the barriers for relative translation and rotation in double-wall carbon nanotubes.

  13. Designed Synthesis of van der Waals Heterostructures: The Power of Kinetic Control.

    PubMed

    Alemayehu, Matti B; Falmbigl, Matthias; Ta, Kim; Ditto, Jeffrey; Medlin, Douglas L; Johnson, David C

    2015-12-14

    Selecting specific 2D building blocks and specific layering sequences of van der Waals heterostructures should allow the formation of new materials with designed properties for specific applications. Unfortunately, the synthetic ability to prepare such structures at will, especially in a manner that can be manufactured, does not exist. Herein, we report the targeted synthesis of new metal-semiconductor heterostructures using the modulated elemental-reactant technique to nucleate specific 2D building blocks, control their thickness, and avoid epitaxial structures with long-range order. The building blocks, VSe2 and GeSe2 , have different crystal structures, which inhibits cation intermixing. The precise control of this approach enabled us to synthesize heterostructures containing GeSe2 monolayers alternating with VSe2 structural units with specific sequences. The transport properties systematically change with nanoarchitecture and a charge-density wave-like transition is observed.

  14. Nanocavity Integrated van der Waals Heterostructure Light-Emitting Tunneling Diode.

    PubMed

    Liu, Chang-Hua; Clark, Genevieve; Fryett, Taylor; Wu, Sanfeng; Zheng, Jiajiu; Hatami, Fariba; Xu, Xiaodong; Majumdar, Arka

    2017-01-11

    Developing a nanoscale, integrable, and electrically pumped single mode light source is an essential step toward on-chip optical information technologies and sensors. Here, we demonstrate nanocavity enhanced electroluminescence in van der Waals heterostructures (vdWhs) at room temperature. The vertically assembled light-emitting device uses graphene/boron nitride as top and bottom tunneling contacts and monolayer WSe2 as an active light emitter. By integrating a photonic crystal cavity on top of the vdWh, we observe the electroluminescence is locally enhanced (>4 times) by the nanocavity. The emission at the cavity resonance is single mode and highly linearly polarized (84%) along the cavity mode. By applying voltage pulses, we demonstrate direct modulation of this single mode electroluminescence at a speed of ∼1 MHz, which is faster than most of the planar optoelectronics based on transition metal chalcogenides (TMDCs). Our work shows that cavity integrated vdWhs present a promising nanoscale optoelectronic platform.

  15. Electrically Tunable van der Waals Interaction in Graphene-Molecule Complex.

    PubMed

    Muruganathan, Manoharan; Sun, Jian; Imamura, Tomonori; Mizuta, Hiroshi

    2015-12-09

    van der Waals (vdW) interactions play a central role in the surface-related physics and chemistry. Tuning of the correlated charge fluctuation in a vdW complex is a plausible way of modulating the molecules interaction at the atomic surface. Here, we report the vdW interaction tunability of the graphene-CO2 complex by combining the first-principles calculations with the vdW density functionals and the time evaluation measurements of CO2 molecules adsorption/desorption on graphene under an external electric field. The field-dependent charge transfer within the complex unveils the controllable tuning of CO2 from acceptor to donor. Meanwhile, the configuration of the adsorbed molecule, the equilibrium distance from graphene and O-C-O bonding angle, is modified accordingly. The range of electrical tunability is a unique feature for each type of molecule.

  16. Electrophoresis of two spheres: Influence of double layer and van der Waals interactions.

    PubMed

    Tseng, Shiojenn; Huang, Chih-Hua; Hsu, Jyh-Ping

    2015-08-01

    Considering recent applications of electrophoresis conduced in nanoscaled devices, where particle-particle interaction can play a role, we studied for the first time the electrophoresis of two rigid spheres along their center line, taking account of the hydrodynamic, electric, and van der Waals interactions between them. Under the conditions of constant surface potential and surface charge density, the influences of the level of surface potential/charge density, the bulk salt concentration, and the particle-particle distance on their electrokinetic behaviors are examined. Numerical simulation reveals that these behaviors are much more complicated and interesting than those of isolated particles. In particular, we show that care must be taken in choosing an appropriate particle concentration in relevant experiment to avoid obtaining unreliable mobility data.

  17. Adsorption of large hydrocarbons on coinage metals: a van der Waals density functional study.

    PubMed

    Björk, Jonas; Stafström, Sven

    2014-09-15

    The adsorption of organic molecules onto the close-packed facets of coinage metals is studied, and how accurately adsorption heights can be described by using recent advances of the van der Waals density functional (vdWDF), with optPBE/vdWDF, optB86b/vdWDF, vdWDF2, and rev/vdWDF2 functionals is illustrated. The adsorption of two prototypical aromatic hydrocarbons is investigated, and the calculated adsorption heights are compared to experimental literature values from normal incident X-ray standing wave absorption and a state-of-the-art semi-empirical method. It is shown that both the optB86b/vdWDF and rev/vdWDF2 functionals describe adsorption heights with an accuracy of 0.1 Å, compared to experimental values, and are concluded as reliable methods of choice for related systems.

  18. Epitaxial 2D SnSe2/ 2D WSe2 van der Waals Heterostructures.

    PubMed

    Aretouli, Kleopatra Emmanouil; Tsoutsou, Dimitra; Tsipas, Polychronis; Marquez-Velasco, Jose; Aminalragia Giamini, Sigiava; Kelaidis, Nicolaos; Psycharis, Vassilis; Dimoulas, Athanasios

    2016-09-07

    van der Waals heterostructures of 2D semiconductor materials can be used to realize a number of (opto)electronic devices including tunneling field effect devices (TFETs). It is shown in this work that high quality SnSe2/WSe2 vdW heterostructure can be grown by molecular beam epitaxy on AlN(0001)/Si(111) substrates using a Bi2Se3 buffer layer. A valence band offset of 0.8 eV matches the energy gap of SnSe2 in such a way that the VB edge of WSe2 and the CB edge of SnSe2 are lined up, making this materials combination suitable for (nearly) broken gap TFETs.

  19. Particles with nonlinear electric response: Suppressing van der Waals forces by an external field

    NASA Astrophysics Data System (ADS)

    Soo, Heino; Dean, David S.; Krüger, Matthias

    2017-01-01

    We study the classical thermal component of Casimir, or van der Waals, forces between point particles with highly anharmonic dipole Hamiltonians when they are subjected to an external electric field. Using a model for which the individual dipole moments saturate in a strong field (a model that mimics the charges in a neutral, perfectly conducting sphere), we find that the resulting Casimir force depends strongly on the strength of the field, as demonstrated by analytical results. For a certain angle between the external field and center-to-center axis, the fluctuation force can be tuned and suppressed to arbitrarily small values. We compare the forces between these particles with those between particles with harmonic Hamiltonians and also provide a simple formula for asymptotically large external fields, which we expect to be generally valid for the case of saturating dipole moments.

  20. Excitons in van der Waals materials: From monolayer to bulk hexagonal boron nitride

    NASA Astrophysics Data System (ADS)

    Koskelo, Jaakko; Fugallo, Giorgia; Hakala, Mikko; Gatti, Matteo; Sottile, Francesco; Cudazzo, Pierluigi

    2017-01-01

    We present a general picture of the exciton properties of layered materials in terms of the excitations of their single-layer building blocks. To this end, we derive a model excitonic Hamiltonian by drawing an analogy with molecular crystals, which are other prototypical van der Waals materials. We employ this simplified model to analyze in detail the excitation spectrum of hexagonal boron nitride (hBN) that we have obtained from the ab initio solution of the many-body Bethe-Salpeter equation as a function of momentum. In this way, we identify the character of the lowest-energy excitons in hBN, discuss the effects of the interlayer hopping and the electron-hole exchange interaction on the exciton dispersion, and illustrate the relation between exciton and plasmon excitations in layered materials.

  1. A van der Waals-type equation of state for fluids with associating molecules

    PubMed Central

    Heidemann, Robert A.; Prausnitz, J. M.

    1976-01-01

    The basic assumptions of van der Waals theory are contained in two well-known concepts: excluded volume (repulsive forces) and a homogeneous, isotropic field potential (attractive forces). We have superimposed on these, one more well-known concept: the existence of dimers, trimers, etc., at chemical equilibrium. With reasonable simplifying assumptions, we obtain a closed-form equation of state, applicable to all fluid densities, and potentially useful for fluids containing strongly polar or hydrogen-bonded molecules. At all temperatures and at high densities, the equation of state suggests a phase transition where, because of extensive association, a new (solid-like) phase is in equilibrium with a “normal” fluid phase. The boundary between these phases has no critical point. PMID:16592320

  2. Application of van der Waals density functional theory to study physical properties of energetic materials

    NASA Astrophysics Data System (ADS)

    Conroy, Michael; Lin, You; Oleynik, Ivan; White, Carter

    2009-06-01

    An empirical correction to account for van der Waals interactions based on the work of Neumann and Perrin [J. Phys. Chem. B 109, 15531 (2005)] was applied to first-principles calculations of energetic molecular crystals. The calculated equilibrium unit-cell volumes of FOX-7, β-HMX, solid nitromethane, PETN-I, α-RDX, and TATB show a significant improvement in the agreement with experimental results. Hydrostatic-compression simulations of β-HMX, PETN-I, and α-RDX were also performed. The isothermal equations of state calculated from the results show increased agreement with experiment in the pressure intervals studied. The bulk modulus and its pressure derivative were calculated by fitting to three commonly used equations of state, and the results are within the range of reported experimental values.

  3. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections

    SciTech Connect

    Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara

    2014-03-28

    We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μ{sub B} distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of −1.45 and 1.45 eV.

  4. Quantum dynamics of X{sub 2}BC van der Waals clusters

    SciTech Connect

    Gray, S.K.

    1992-12-31

    Wave packet calculations modeling vibrational predissociation in X{sub 2}BC(v{sup {prime}}) van der Waals clusters are discussed. A model involving three active degrees of freedom is used. Cluster lifetimes and BC vibrational product distributions are obtained, and compared with available experimental results for He{sub 2}Cl{sub 2}, and Ne{sub 2}Cl{sub 2}. Some preliminary results for He{sub 2}I{sub 2} and Ne{sub 2}I{sub 2} are also discussed. Mechanistic issues, including the role of direct versus sequential mechanisms in leading to the production of 2X {plus} BC are addressed, as well as the role of intramolecular vibrational relaxation (IVR). Higher dimension extensions of the model are suggested. 3 figs., 3 tabs., 22 refs.

  5. The T-shaped KrI2(ion-pair states) van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Baturo, V. V.; Kevorkyants, R.; Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.; Zhironkin, A. I.

    2017-09-01

    The T-shaped KrI2(E0g+) van der Waals complexes have been observed and studied for the first time. Analysis of the luminescence excitation spectra as well as luminescence spectra themselves in the spectral ranges, where the I2(E0g+ → B0u+, D0u+ → X0g+, β1g → A1u and D‧2g → A‧2u) transitions can occur, has been carried out. Branching ratios of the iodine molecule state formation and vibronic level population, as well as the potential parameters of the KrI2(E,vE = 0-8, nE) complexes have been determined. Binding energies of the KrI2(X0g+ ,vX = 0, nX = 0 and B0u+,vB = 19, nB = 0) complexes have been also estimated.

  6. Van der Waals interactions between polymers with sequence-specific polarizabilities: Stiff polymers and Gaussian coils

    NASA Astrophysics Data System (ADS)

    Lu, Bing-Sui; Naji, Ali; Podgornik, Rudolf

    2016-01-01

    We consider the van der Waals interaction between a pair of polymers with quenched heterogeneous sequences of local polarizabilities along their backbones, and study the effective pairwise interaction energy for both stiff polymers and flexible Gaussian coils. In particular, we focus on the cases where the pair of polarizability sequences are (i) distinct and (ii) identical. We find that the pairwise interaction energies of distinct and identical Gaussian coils are both isotropic and exhibit the same decay behavior for separations larger than their gyration radius, in contradistinction to the orientationally anisotropic interaction energies of distinct and identical stiff polymers. For both Gaussian coils and stiff polymers, the attractive interaction between identical polymers is enhanced if the polarizability sequence is more heterogeneous.

  7. Scanning tunneling spectroscopy of van der Waals graphene/semiconductor interfaces: absence of Fermi level pinning

    NASA Astrophysics Data System (ADS)

    Le Quang, T.; Cherkez, V.; Nogajewski, K.; Potemski, M.; Dau, M. T.; Jamet, M.; Mallet, P.; Veuillen, J.-Y.

    2017-09-01

    We have investigated the electronic properties of two-dimensional (2D) transition metal dichalcogenides (TMDs), namely trilayer WSe2 and monolayer MoSe2, deposited on epitaxial graphene on silicon carbide, by using scanning tunneling microscopy and spectroscopy (STM/STS) in ultra-high vacuum. Depending on the number of graphene layers below the TMD flakes, we identified variations in the electronic dI/dV(V) spectra measured by the STM tip: the most salient feature is a rigid shift of the TMD spectra (i.e. of the different band onset positions) towards occupied states by about 120 mV when passing from bilayer to monolayer underlying graphene. Since both graphene phases are metallic and present a work function difference in the same energy range, our measurements point towards the absence of Fermi-level pinning for such van der Waals 2D TMD/Metal heterojunctions, following the prediction of the Schottky-Mott model.

  8. Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.

    PubMed

    Ambrosetti, Alberto; Ferri, Nicola; DiStasio, Robert A; Tkatchenko, Alexandre

    2016-03-11

    Recent experiments on noncovalent interactions at the nanoscale have challenged the basic assumptions of commonly used particle- or fragment-based models for describing van der Waals (vdW) or dispersion forces. We demonstrate that a qualitatively correct description of the vdW interactions between polarizable nanostructures over a wide range of finite distances can only be attained by accounting for the wavelike nature of charge density fluctuations. By considering a diverse set of materials and biological systems with markedly different dimensionalities, topologies, and polarizabilities, we find a visible enhancement in the nonlocality of the charge density response in the range of 10 to 20 nanometers. These collective wavelike fluctuations are responsible for the emergence of nontrivial modifications of the power laws that govern noncovalent interactions at the nanoscale. Copyright © 2016, American Association for the Advancement of Science.

  9. Quantum transport across van der Waals domain walls in bilayer graphene

    NASA Astrophysics Data System (ADS)

    Abdullah, H. M.; Van Duppen, B.; Zarenia, M.; Bahlouli, H.; Peeters, F. M.

    2017-10-01

    Bilayer graphene can exhibit deformations such that the two graphene sheets are locally detached from each other resulting in a structure consisting of domains with different van der Waals inter-layer coupling. Here we investigate how the presence of these domains affects the transport properties of bilayer graphene. We derive analytical expressions for the transmission probability, and the corresponding conductance, across walls separating different inter-layer coupling domains. We find that the transmission can exhibit a valley-dependent layer asymmetry and that the domain walls have a considerable effect on the chiral tunnelling properties of the charge carriers. We show that transport measurements allow one to obtain the strength with which the two layers are coupled. We perform numerical calculations for systems with two domain walls and find that the availability of multiple transport channels in bilayer graphene significantly modifies the conductance dependence on inter-layer potential asymmetry.

  10. Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism.

    PubMed

    Vydrov, Oleg A; Van Voorhis, Troy

    2009-03-14

    The nonlocal van der Waals density functional (vdW-DF) captures the essential physics of the dispersion interaction not only in the asymptotic regime but also for a general case of overlapping fragment densities. A balanced treatment of other energetic contributions, such as exchange, is crucial if we aim for accurate description of various properties of weakly bound systems. In this paper, the vdW-DF correlation functional is modified to make it better compatible with accurate exchange functionals. We suggest a slightly simplified construction of the nonlocal correlation, yielding more accurate asymptotic C(6) coefficients. We also derive a gradient correction, containing a parameter that can be adjusted to suit an exchange functional of choice. We devise a particularly apt combination of exchange and correlation terms, which satisfies many important constraints and performs well for our benchmark tests.

  11. Nano-gratings and the atom-surface Van der Waals interaction

    NASA Astrophysics Data System (ADS)

    Lonij, Vincent; Holmgren, Will; McMorran, Ben; Cronin, Alex

    2009-05-01

    Nano-gratings are used in several atom- and electron-interferometers as coherent beamsplitters. Diffraction from these nano-gratings can be studied to observe the effect of the Van der Waals atom-surface interaction. In addition, these gratings have recently been used in atom-interferometers to detect a velocity dependent VdW induced phase shift. Determination of the VdW potential strength C3 from these studies, is limited by a lack of knowledge of the geometric parameters of the grating. Measurements of these parameters by conventional methods are plagued with several systematic errors. By studying diffraction of a beam of Na atoms at different angles of incidence, we are able to determine the geometric parameters with a precision that is competitive with conventional imaging methods. The precision is great enough to be able to notice the effect of atoms deposited on the gratings by the atom-beam.

  12. Repulsive van der waals forces self-limit native oxide growth.

    PubMed

    Bohling, Christian; Sigmund, Wolfgang

    2015-05-05

    Silicon is one of the most studied materials, yet questions remain unanswered about its unusual property of growing a self-limiting native oxide that attains its final thickness in a matter of hours yet months later has not grown further. For the first time, we have explored this self-limiting growth in terms of repulsive van der Waals (vdW) forces generated by the combination of material properties inherent to the system. These repulsive forces represent an energy barrier preventing additional oxidizing chemicals, mainly oxygen and water, from adsorbing on the surface as well as hindering diffusion of those that do adsorb toward the interface. We have also proven that this native oxide can be increased in thickness at room temperature and without reactive species by changing the oxidation environment to one predicted by theory to result in attractive vdW forces, thus allowing oxygen/water to interact with the surface more freely.

  13. Classical van der Waals interactions between spherical bodies of dipolar fluid.

    PubMed

    Stenhammar, Joakim; Trulsson, Martin

    2011-07-01

    The van der Waals interaction free energy A(int) between two spherical bodies of Stockmayer fluid across a vacuum is calculated using molecular simulations and classical perturbation theory. The results are decomposed into their electrostatic and Lennard-Jones parts, and the former is shown to agree excellently with predictions from dielectric continuum theory. A(int) is decomposed into its energetic and entropic contributions and the results are compared with analytical predictions. Finally, we expand the electrostatic part of A(int) in a multipole expansion, and show that the surprisingly good agreement between the molecular and continuum descriptions is likely due to a cancellation of errors coming from the neglect of the discrete nature of the fluid within the dielectric description.

  14. The RgI2 (ion-pair states) van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Baturo, Vera V.; Lukashov, Sergey S.; Poretsky, Sergey A.; Pravilov, Anatoly M.

    2017-09-01

    This paper is an overview of our recent experimental investigations of the RgI2 van der Waals complexes, Rg = He, Ar, Kr, performed by means of laser induced fluorescence spectroscopy, optical-optical double resonance and supersonic molecular beam techniques. Spectroscopic parameters of these complexes in the E0 g + ion-pair state, such as binding energies and several spectroscopic constants, have been determined. Most likely, the potential energy surfaces of the all RgI2( E) complexes under study present T-shaped minima. Vibrational and electronic predissociations of the RgI2( E) complexes were analyzed. Relative contributions of the different electronic predissociation channels and vibrational distributions of the decay products were determined. Possible mechanisms of the complexes decay are suggested and discussed.

  15. The development of two dimensional group IV chalcogenides, blocks for van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Sa, Baisheng; Sun, Zhimei; Wu, Bo

    2015-12-01

    In this work, we introduce a series of two dimensional (2D) group IV chalcogenides (AX)2 with the building block X-A-A-X (A = Si, Ge, Sn, and Pb, and X = Se and Te) on the basis of ab initio calculations. The analysis of energy evaluation, lattice vibration as well as the chemical bonding demonstrate the good stability of these 2D materials. Furthermore, the pictures for the chemical bonding and electronic features of the 2D (AX)2 are drawn. Their narrow gapped semiconducting nature is unraveled. Especially, strong interactions between the electrons and phonons as well as the topological insulating nature in (SiTe)2 are observed. The present results indicate that such remarkable artificial 2D (AX)2 are building blocks for van der Waals heterostructure engineering, which shows potential applications in nanoscaled electronics and optoelectronics.

  16. Communication: evidence of stable van der Waals CO2 clusters relevant to Venus atmosphere conditions.

    PubMed

    Asfin, Ruslan E; Buldyreva, Jeanna V; Sinyakova, Tatyana N; Oparin, Daniil V; Filippov, Nikolai N

    2015-02-07

    Non-intrusive spectroscopic probing of weakly bound van der Waals complexes forming in gaseous carbon dioxide is generally performed at low pressures, for instance in supersonic jets, where the low temperature favors dimers, or in few-atmosphere samples, where the signature of dimers varying as the squared gas density is entangled with the dominating collision-induced absorption. We report experimental and theoretical results on CO2 dimers at very high pressures approaching the liquid phase. We observe that the shape of the CO2-dimer bands undergoes a distinctive line-mixing transformation, which reveals an unexpected stability of the dimers despite the collisions with the surrounding particles and negates the common belief that CO2 dimers are short-lived complexes. Our results furnish a deeper insight allowing a better modeling of CO2-rich atmospheres and provide also a new spectroscopic tool for studying the robustness of molecular clusters.

  17. Effect of van der Waals interactions on the stability of SiC polytypes

    SciTech Connect

    Kawanishi, Sakiko Mizoguchi, Teruyasu

    2016-05-07

    Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW force increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.

  18. Tuning the Schottky barrier in the arsenene/graphene van der Waals heterostructures by electric field

    NASA Astrophysics Data System (ADS)

    Li, Wei; Wang, Tian-Xing; Dai, Xian-Qi; Wang, Xiao-Long; Ma, Ya-Qiang; Chang, Shan-Shan; Tang, Ya-Nan

    2017-04-01

    Using density functional theory calculations, we investigate the electronic properties of arsenene/graphene van der Waals (vdW) heterostructures by applying external electric field perpendicular to the layers. It is demonstrated that weak vdW interactions dominate between arsenene and graphene with their intrinsic electronic properties preserved. We find that an n-type Schottky contact is formed at the arsenene/graphene interface with a Schottky barrier of 0.54 eV. Moreover, the vertical electric field can not only control the Schottky barrier height but also the Schottky contacts (n-type and p-type) and Ohmic contacts (n-type) at the interface. Tunable p-type doping in graphene is achieved under the negative electric field because electrons can transfer from the Dirac point of graphene to the conduction band of arsenene. The present study would open a new avenue for application of ultrathin arsenene/graphene heterostructures in future nano- and optoelectronics.

  19. Rotational Spectra and Analysis of the Argon-Monofluoropyridine Van Der Waals Complexes

    NASA Astrophysics Data System (ADS)

    Kamaee, Mahdi; Sun, Ming; Wijngaarden, Jennifer Van

    2013-06-01

    Chirped pulse Fourier transform microwave (FTMW) spectra of the van der Waals complexes of 2-fluoropyridine and 3-fluoropyridine with argon were serendipitously observed from 8-18 GHz while studying the pyridine monomers in 2011. These initial observations were used as a guide to measure the spectra of the complexes between 4 and 26 GHz using our Balle-Flygare FTMW instrument. With the higher resolution instrument, the ^{14}N quadrupole hyperfine structure was observed and analyzed. Based on our ab initio calculations (MP2/6-311++G(2d 2p)), the observed rotational spectra are consistent with a geometry such that the argon atom lies over the plane of pyridine within several degrees of the c-axis of the ring. The center of mass separation between the two moieties is between 3.5 and 3.6 Å.

  20. Ytterbium in quantum gases and atomic clocks: van der Waals interactions and blackbody shifts.

    PubMed

    Safronova, M S; Porsev, S G; Clark, Charles W

    2012-12-07

    We evaluated the C(6) coefficients of Yb-Yb, Yb-alkali, and Yb-group II van der Waals interactions with 2% uncertainty. The only existing experimental result for such quantities is for the Yb-Yb dimer. Our value, C(6)=1929(39) a.u., is in excellent agreement with the recent experimental determination of 1932(35) a.u. We have also developed a new approach for the calculation of the dynamic correction to the blackbody radiation shift. We have calculated this quantity for the Yb 6s(2) (1)S(0)-6s6p (3)P(0)(o) clock transition with 3.5% uncertainty. This reduces the fractional uncertainty due to the blackbody radiation shift in the Yb optical clock at 300 K to the 10(-18) level.

  1. Tunable Schottky contacts in the antimonene/graphene van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Li, Wei; Wang, Xinlian; Dai, Xianqi

    2017-03-01

    Electronic structures modulation in the antimonene/graphene van der Waals(vdW) heterostructure with an external electric field(Eext) are investigated by density functional theory calculations. It is demonstrated that weak vdW interactions dominate between antimonene and graphene with their intrinsic electronic properties preserved. Furthermore, the vertical Eext can control not only the Schottky barrier but also the Schottky contacts (n-type and p-type) and Ohmic contacts (n-type) at the antimonene/graphene interface. Meanwhile, the negative Eext can shifts the Dirac point of graphene above the Fermi level, resulting in p-type doping in graphene because electrons can easily transfer from the Dirac point of graphene to the conduction band of antimonene. The present study would open a new avenue for application of ultrathin antimonene/graphene heterostructures in future nano- and optoelectronics.

  2. Atomically thin resonant tunnel diodes built from synthetic van der Waals heterostructures

    PubMed Central

    Lin, Yu-Chuan; Ghosh, Ram Krishna; Addou, Rafik; Lu, Ning; Eichfeld, Sarah M.; Zhu, Hui; Li, Ming-Yang; Peng, Xin; Kim, Moon J.; Li, Lain-Jong; Wallace, Robert M.; Datta, Suman; Robinson, Joshua A.

    2015-01-01

    Vertical integration of two-dimensional van der Waals materials is predicted to lead to novel electronic and optical properties not found in the constituent layers. Here, we present the direct synthesis of two unique, atomically thin, multi-junction heterostructures by combining graphene with the monolayer transition-metal dichalcogenides: molybdenum disulfide (MoS2), molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). The realization of MoS2–WSe2–graphene and WSe2–MoS2–graphene heterostructures leads to resonant tunnelling in an atomically thin stack with spectrally narrow, room temperature negative differential resistance characteristics. PMID:26088295

  3. Experiment and computation: a combined approach to study the van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Surin, L. A.

    2016-12-01

    A review of recent results on the millimetre-wave spectroscopy of weakly bound van der Waals complexes, mostly those which contain H2 and He, is presented. In our work, we compared the experimental spectra to the theoretical bound state results, thus providing a critical test of the quality of the M-H2 and M-He potential energy surfaces (PESs) which are a key issue for reliable computations of the collisional excitation and de-excitation of molecules (M = CO, NH3, H2O) in the dense interstellar medium. The intermolecular interactions with He and H2 play also an important role for high resolution spectroscopy of helium or para-hydrogen clusters doped by a probe molecule (CO, HCN). Such experiments are directed on the detection of superfluid response of molecular rotation in the He and p-H2 clusters.

  4. Strain induced piezoelectric effect in black phosphorus and MoS2 van der Waals heterostructure

    PubMed Central

    Huang, Le; Li, Yan; Wei, Zhongming; Li, Jingbo

    2015-01-01

    The structural, electronic, transport and optical properties of black phosphorus/MoS2 (BP/MoS2) van der Waals (vdw) heterostructure are investigated by using first principles calculations. The band gap of BP/MoS2 bilayer decreases with the applied normal compressive strain and a semiconductor-to-metal transition is observed when the applied strain is more than 0.85 Å. BP/MoS2 bilayer also exhibits modulation of its carrier effective mass and carrier concentration by the applied compressive strain, suggesting that mobility engineering and good piezoelectric effect can be realized in BP/MoS2 heterostructure. Because the type-II band alignment can facilitate the separation of photo-excited electrons and holes, and it can benefit from the great absorption coefficient in ultra-violet region, the BP/MoS2 shows great potential to be a very efficient ultra-violet photodetector. PMID:26553370

  5. Microstructure-dependent dynamic stability analysis of torsional NEMS scanner in van der Waals regime

    NASA Astrophysics Data System (ADS)

    Abdi, Javad; Keivani, Maryam; Abadyan, Mohamadreza

    2016-06-01

    The physico-mechanical behavior of nanoscale devices might be microstructure dependent. However, the classical continuum theory cannot correctly predict the microstructure dependency. In this paper, the strain gradient theory is employed to examine the instability characteristics of a nanoscanner with circular geometry. The governing equation of the scanner is derived incorporating the Coulomb and van der Waals (vdW) forces. The influences of applied voltage, squeeze damping and microstructure parameters on the dynamic instability of equilibrium points are studied by plotting the phase portrait and bifurcation diagrams. In the presence of the applied voltage, the phase portrait shows the saddle-node bifurcation while for freestanding scanner a subcritical pitchfork bifurcation is observed. It is concluded that the microstructure parameter enhances the torsional stability.

  6. Comparative dielectric studies on two hydrogen-bonded and van der Waals liquids

    NASA Astrophysics Data System (ADS)

    Kaminski, K.; Wlodarczyk, P.; Hawelek, L.; Adrjanowicz, K.; Wojnarowska, Z.; Paluch, M.; Kaminska, E.

    2011-06-01

    Broadband dielectric measurements were performed in a wide range of temperatures on glucose, maltose, and their acetyl derivatives. We have indicated that molecular dynamics above and below the glass transition temperature differ considerably for the hydrogen-bonded and van der Waals systems. We have shown that structural relaxation dispersions of D-glucose and maltose are broader than those obtained for peracetyl carbohydrates. Moreover, glass transition temperatures of the former systems are much higher than for the latter ones. In the glassy state of both glucose and its acetyl derivatives only one well-separated secondary relaxation process was identified. In the case of maltose and peracetyl maltose a completely different situation was observed. In the former carbohydrate two secondary modes were detected, whereas in the latter one only a faster relaxation process was visible in the glassy state. This finding is discussed in greater detail on the basis of density functional theory calculations.

  7. Probing interlayer interactions in WS2 -graphene van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Chung, Ting Fung; Yuan, Long; Huang, Libai; Chen, Yong P.

    Two-dimensional crystals based van der Waals coupled heterostructures are of interest owing to their potential applications for flexible and transparent electronics and optoelectronics. The interaction between the 2D layered crystals at the interfaces of these heterostructures is crucial in determining the overall performance and is strongly affected by contamination and interfacial strain. We have fabricated heterostructures consisting of atomically thin exfoliated WS2 and chemical-vapor-deposited (CVD) graphene, and studied the interaction and coupling between the WS2 and graphene using atomic force microscopy (AFM), Raman spectroscopy and femtosecond transient absorption measurement (TAM). Information from Raman-active phonon modes allows us to estimate charge doping in graphene and interfacial strain on the crystals. Spatial imaging probed by TAM can be correlated to the heterostructure surface morphology measured by AFM and Raman maps of graphene and WS2, showing how the interlayer coupling alters exciton decay dynamics quantitatively.

  8. Self-consistent van der Waals density functional study of benzene adsorption on Si(100)

    NASA Astrophysics Data System (ADS)

    Hamamoto, Yuji; Hamada, Ikutaro; Inagaki, Kouji; Morikawa, Yoshitada

    2016-06-01

    The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two competing adsorption structures, butterfly (BF) and tight-bridge (TB) structures, are calculated with several vdW-DFs at saturation coverage. Our results show that recently proposed vdW-DFs with high accuracy all prefer TB to BF, in accord with more accurate calculations based on exact exchange and correlation within the random-phase approximation. Detailed analyses reveal the important roles played by the molecule-surface interaction and molecular deformation upon adsorption, and we suggest that their precise description is a prerequisite for accurate prediction of the most stable adsorption structure of organic molecules on semiconductor surfaces.

  9. Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit

    DOE PAGES

    Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén; ...

    2017-06-07

    Since the celebrated discovery of graphene, the family of two-dimensional (2D) materials has grown to encompass a broad range of electronic properties. Recent additions include spin-valley coupled semiconductors, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semi-metals with edge transport. Despite this progress, there is still no 2D crystal with intrinsic magnetism, which would be useful for many technologies such as sensing, information, and data storage. Theoretically, magnetic order is prohibited in the 2D isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. However, magnetic anisotropy removes thismore » restriction and enables, for instance, the occurrence of 2D Ising ferromagnetism. Here, we use magneto-optical Kerr effect (MOKE) microscopy to demonstrate that monolayer chromium triiodide (CrI3) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 K is only slightly lower than the 61 K of the bulk crystal, consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phases, showcasing the hallmark thickness dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI3 displays suppressed magnetization with a metamagnetic effect, while in trilayer the interlayer ferromagnetism observed in the bulk crystal is restored. Our work creates opportunities for studying magnetism by harnessing the unique features of atomically-thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering for novel interface phenomena.« less

  10. Silicon addition to hydroxyapatite increases nanoscale electrostatic, van der Waals, and adhesive interactions.

    PubMed

    Vandiver, Jennifer; Dean, Delphine; Patel, Nelesh; Botelho, Claudia; Best, Serena; Santos, José D; Lopes, Maria A; Bonfield, William; Ortiz, Christine

    2006-08-01

    The normal intersurface forces between nanosized probe tips functionalized with COO(-)-terminated alkanethiol self-assembling monolayers and dense, polycrystalline silicon-substituted synthetic hydroxyapatite (SiHA) and phase pure hydroxyapatite (HA) were measured via a nanomechanical technique called chemically specific high-resolution force spectroscopy. A significantly larger van der Waals interaction was observed for the SiHA compared to HA; Hamaker constants (A) were found to be A(SiHA) = 35 +/- 27 zJ and A(HA) = 13 +/- 12 zJ. Using the Derjaguin-Landau-Verwey-Overbeek approximation, which assumes linear additivity of the electrostatic double layer and van der Waals components, and the nonlinear Poisson-Boltzmann surface charge model for electrostatic double-layer forces, the surface charge per unit area, sigma (C/m(2)), was calculated as a function of position for specific nanosized areas within individual grains. SiHA was observed to be more negatively charged than HA with sigma(SiHA) = -0.024 +/- 0.013 C/m(2), two times greater than sigma(HA) = -0.011 +/- 0.006 C/m(2). Additionally, SiHA was found to have increased surface adhesion (0.7 +/- 0.3 nN) compared to HA (0.5 +/- 0.3 nN). The characterization of the nanoscale variations in surface forces of SiHA and HA will enable an improved understanding of the initial stages of bone-biomaterial bonding.

  11. Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit

    NASA Astrophysics Data System (ADS)

    Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén; Klein, Dahlia R.; Cheng, Ran; Seyler, Kyle L.; Zhong, Ding; Schmidgall, Emma; McGuire, Michael A.; Cobden, David H.; Yao, Wang; Xiao, Di; Jarillo-Herrero, Pablo; Xu, Xiaodong

    2017-06-01

    Since the discovery of graphene, the family of two-dimensional materials has grown, displaying a broad range of electronic properties. Recent additions include semiconductors with spin-valley coupling, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semimetals with edge transport. However, no two-dimensional crystal with intrinsic magnetism has yet been discovered; such a crystal would be useful in many technologies from sensing to data storage. Theoretically, magnetic order is prohibited in the two-dimensional isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. Magnetic anisotropy removes this restriction, however, and enables, for instance, the occurrence of two-dimensional Ising ferromagnetism. Here we use magneto-optical Kerr effect microscopy to demonstrate that monolayer chromium triiodide (CrI3) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 kelvin is only slightly lower than that of the bulk crystal, 61 kelvin, which is consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phase, highlighting thickness-dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI3 displays suppressed magnetization with a metamagnetic effect, whereas in trilayer CrI3 the interlayer ferromagnetism observed in the bulk crystal is restored. This work creates opportunities for studying magnetism by harnessing the unusual features of atomically thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering to produce interface phenomena.

  12. Computational chemistry approach to protein kinase recognition using 3D stochastic van der Waals spectral moments.

    PubMed

    González-Díaz, Humberto; Saíz-Urra, Liane; Molina, Reinaldo; González-Díaz, Yenny; Sánchez-González, Angeles

    2007-04-30

    Three-dimensional (3D) protein structures now frequently lack functional annotations because of the increase in the rate at which chemical structures are solved with respect to experimental knowledge of biological activity. As a result, predicting structure-function relationships for proteins is an active research field in computational chemistry and has implications in medicinal chemistry, biochemistry and proteomics. In previous studies stochastic spectral moments were used to predict protein stability or function (González-Díaz, H. et al. Bioorg Med Chem 2005, 13, 323; Biopolymers 2005, 77, 296). Nevertheless, these moments take into consideration only electrostatic interactions and ignore other important factors such as van der Waals interactions. The present study introduces a new class of 3D structure molecular descriptors for folded proteins named the stochastic van der Waals spectral moments ((o)beta(k)). Among many possible applications, recognition of kinases was selected due to the fact that previous computational chemistry studies in this area have not been reported, despite the widespread distribution of kinases. The best linear model found was Kact = -9.44 degrees beta(0)(c) +10.94 degrees beta(5)(c) -2.40 degrees beta(0)(i) + 2.45 degrees beta(5)(m) + 0.73, where core (c), inner (i) and middle (m) refer to specific spatial protein regions. The model with a high Matthew's regression coefficient (0.79) correctly classified 206 out of 230 proteins (89.6%) including both training and predicting series. An area under the ROC curve of 0.94 differentiates our model from a random classifier. A subsequent principal components analysis of 152 heterogeneous proteins demonstrated that beta(k) codifies information different to other descriptors used in protein computational chemistry studies. Finally, the model recognizes 110 out of 125 kinases (88.0%) in a virtual screening experiment and this can be considered as an additional validation study (these proteins

  13. An oscillation free shock-capturing method for compressible van der Waals supercritical fluid flows

    NASA Astrophysics Data System (ADS)

    Pantano, C.; Saurel, R.; Schmitt, T.

    2017-04-01

    Numerical solutions of the Euler equations using real gas equations of state (EOS) often exhibit serious inaccuracies. The focus here is the van der Waals EOS and its variants (often used in supercritical fluid computations). The problems are not related to a lack of convexity of the EOS since the EOS are considered in their domain of convexity at any mesh point and at any time. The difficulties appear as soon as a density discontinuity is present with the rest of the fluid in mechanical equilibrium and typically result in spurious pressure and velocity oscillations. This is reminiscent of well-known pressure oscillations occurring with ideal gas mixtures when a mass fraction discontinuity is present, which can be interpreted as a discontinuity in the EOS parameters. We are concerned with pressure oscillations that appear just for a single fluid each time a density discontinuity is present. The combination of density in a nonlinear fashion in the EOS with diffusion by the numerical method results in violation of mechanical equilibrium conditions which are not easy to eliminate, even under grid refinement. A cure to this problem is developed in the present paper for the van der Waals EOS based on previous ideas. A special extra field and its corresponding evolution equation is added to the flow model. This new field separates the evolution of the nonlinear part of the density in the EOS and produce oscillation free solutions. The extra equation being nonconservative the behavior of two established numerical schemes on shocks computation is studied and compared to exact reference solutions that are available in the present context. The analysis shows that shock conditions of the nonconservative equation have important consequence on the results. Last, multidimensional computations of a supercritical gas jet is performed to illustrate the benefits of the present method, compared to conventional flow solvers.

  14. The potential for fast van der Waals computations for layered materials using a Lifshitz model

    NASA Astrophysics Data System (ADS)

    Zhou, Yao; Pellouchoud, Lenson A.; Reed, Evan J.

    2017-06-01

    Computation of the van der Waals (vdW) interactions plays a crucial role in the study of layered materials. The adiabatic-connection fluctuation-dissipation theorem within random phase approximation (ACFDT-RPA) has been empirically reported to be the most accurate of commonly used methods, but it is limited to small systems due to its computational complexity. Without a computationally tractable vdW correction, fictitious strains are often introduced in the study of multilayer heterostructures, which, we find, can change the vdW binding energy by as much as 15%. In this work, we employed for the first time a defined Lifshitz model to provide the vdW potentials for a spectrum of layered materials orders of magnitude faster than the ACFDT-RPA for representative layered material structures. We find that a suitably defined Lifshitz model gives the correlation component of the binding energy to within 8-20% of the ACFDT-RPA calculations for a variety of layered heterostructures. Using this fast Lifshitz model, we studied the vdW binding properties of 210 three-layered heterostructures. Our results demonstrate that the three-body vdW effects are generally small (10% of the binding energy) in layered materials for most cases, and that non-negligible second-nearest neighbor layer interaction and three-body effects are observed for only those cases in which the middle layer is atomically thin (e.g. BN or graphene). We find that there is potential for particular combinations of stacked layers to exhibit repulsive three-body van der Waals effects, although these effects are likely to be much smaller than two-body effects.

  15. Separating electrons and holes by monolayer increments in van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Ceballos, Frank; Zereshki, Peymon; Zhao, Hui

    2017-09-01

    Since the discovery of graphene and its outstanding chemical, optical, and mechanical properties, other layered materials have been fiercely hunted for throughout various techniques. Thanks to their van der Waals interaction, acting as weak glue, different types of layered materials with mismatched lattices can be stacked with high quality interfaces. The properties of the resulting multilayer structures can be tuned by choice of the materials, layer thicknesses, and sequence in which they are arranged. This opens the possibility for a large array of applications across many different fields. Here we present a systematic study with two-dimensional stacked layered materials, where their properties are tailored monolayer by monolayer. By arranging WSe2,MoSe2,WS2, and MoS2 monolayers in predetermined sequences, that are predicted to have a ladder band alignment in both the conduction and valence bands, we separate electrons and holes between the two utmost layers by monolayer increments. The samples studied are a WSe2 monolayer, a WSe2-MoSe2 bilayer, a WSe2-MoSe2-WS2 trilayer, and a WSe2-MoSe2-WS2-MoS2 four-layer. We observe an increase in absorbance, a decrease in photoluminescence, a variation in interlayer charge transfer, and photocarrier lifetimes that are extended up to a few nanoseconds as additional layers were added. With these results, we demonstrate that van der Waals stacked two-dimensional materials can form effective complex stacks and are promising platforms for fabricating ultrathin and flexible optoelectronics.

  16. van der Waals Contribution to the Relative Stability of Aqueous Zn(2+) Coordination States.

    PubMed

    Ducher, Manoj; Pietrucci, Fabio; Balan, Etienne; Ferlat, Guillaume; Paulatto, Lorenzo; Blanchard, Marc

    2017-07-11

    Many properties of aqueous cations depend on their coordination state. However, the lack of long-range order and the dynamic character of aqueous solutions make it difficult to obtain information beyond average coordination parameters. A thorough understanding of the molecular-scale environment of aqueous cations usually requires a combination of experimental and theoretical approaches. In the case of Zn(2+), significant discrepancies occur among theoretical investigations based on first-principles molecular dynamics (FPMD) or free-energy calculations, although experimental data consistently point to a dominant hexaaquo-zinc complex (Zn[H2O]6)(2+) in pure water. In the present study, the aqueous speciation of zinc is theoretically investigated by combining FPMD simulations and free-energy calculations based on metadynamics and umbrella-sampling strategies. The simulations are carried out within the density functional theory (DFT) framework using for the exchange-correlation functional either a standard generalized gradient approximation (GGA) or a nonlocal functional (vdw-DF2) which includes van der Waals interactions. The theoretical environment of Zn is confronted to experiment by comparing calculated and measured X-ray absorption spectra. It is shown that the inclusion of van der Waals interactions is crucial for the correct modeling of zinc aqueous speciation, whereas GGA incorrectly favors tetraaquo- (Zn[H2O]4)(2+) and pentaaquo-zinc (Zn[H2O]5)(2+) complexes, results obtained with the vdW-DF2 functional show that the hexaaquo-zinc complex is more stable than the tetraaquo and pentaaquo-zinc complexes by 13 and by 4 kJ mol(-1), respectively. These results highlight the critical importance of even subtle interactions for the correct balance of different coordination states in aqueous solutions. However, for a given coordination state, GGA leads to a reasonable description of the geometry of the aqueous complex.

  17. Resonant two-photon ionization of fluorene rare-gas van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Leutwyler, Samuel; Even, Uzi; Jortner, Joshua

    1983-12-01

    Resonant two-photon ionization combined with time-of-flight mass spectrometry was applied for the interrogation of the S0 → S1 electronic-vibrational excitations of van der Waals complexes of fluorene (FL) with rare-gas atoms and N2 in supersonic jets. Energy-resolved and mass-resolved spectra of FL ṡ Ne, FL ṡ Arn (n=1-3), FL ṡ Kr, FL ṡ Xe, and FL ṡ N2 were recorded over the energy range 0-800 cm-1 above the electronic origin of S1. The red microscopic spectral shifts of the electronic origins of FL ṡ R (R=Ar, Kr, and Xe) complexes are dominated by dispersive interactions, being proportional to the polarizability of R. The vibrational level structure of FL ṡ Rn (R=Ar, Kr, and Xe) complexes exhibits intramolecular vibrational excitations of FL, as well as intermolecular vibrations, which involve the relative motion of FL and R in the complex. The spectra of FL ṡ Ne and FL ṡ N2 reveal a rich vibrational structure in the vicinity of the electronic origin, indicating a substantial change of the nuclear configuration upon electronic excitation. Upper and lower bounds on the dissociation energies of FL ṡ R (R=Ne, Kr, and Xe) and FL ṡ Ar2 were inferred from the vibrational level structure in the mass-resolved spectra, where the disappearance of the signal of the parent van der Waals ion and the appearance of the ion signal of the fragments mark the onset of the vibrational predissociation process.

  18. Electrical Transport and Thermal Expansion in van der Waals Materials: Graphene and Topological Insulator

    NASA Astrophysics Data System (ADS)

    Jing, Lei

    Novel two-dimensional materials with weak interlayer Van der Waals interaction are fantastic platforms to study novel physical phenomena. This thesis describes our investigation on two different Van der Waals materials: graphene and bismuth selenide with calcium doping (CaxBi 2-xSe3, x as the doping level) in the topological insulator family. Firstly, we characterize the electrical transport behaviors of high-quality substrate-supported bilayer graphene devices with suspended metal gates. The device exhibits a transport gap induced by external electric field with an on/off ratio of 20,000, which could be explained by variable range hoping between localized states or disordered charge puddles. At large magnetic field, the device presents quantum Hall plateau at fractional values of conductance quantum, which arises from the equilibration of edge states between differentially doped regions. Secondly, we present our study on the electronic transport of CaxBi 2-xSe3 thin films, which are three-dimensional topological insulators and coupled with superconducting leads. In these novel Josephson transistors, we observe different characteristic features by energy dispersion spectrum (EDS) and Raman spectroscopy, and the weak suppression in the critical current Ic. Thirdly, we explore the thermal expansion of suspended graphene. By in-situ scanning electron microscope (SEM), we measure the thickness-dependence of graphene's negative thermal expansion coefficient (TEC). We propose that there is a competitive relation between the intrinsic TEC and the friction from the substrate and the graphene. Lastly, in collaboration with Dr. Nikolai Kalugin from New Mexico Tech., we explore the graphene's application as a quantum Hall effect infrared photodetector. This graphene-based detector can be operated at higher temperature (liquid nitrogen) and wider frequency than the previous implementations of quantum Hall detector.

  19. Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method

    NASA Astrophysics Data System (ADS)

    Winther, Kirsten T.; Thygesen, Kristian S.

    2017-06-01

    The idea of combining different two-dimensional (2D) crystals in van der Waals heterostructures (vdWHs) has led to a new paradigm for band structure engineering with atomic precision. Due to the weak interlayer couplings, the band structures of the individual 2D crystals are largely preserved upon formation of the heterostructure. However, regardless of the details of the interlayer hybridisation, the size of the 2D crystal band gaps are always reduced due to the enhanced dielectric screening provided by the surrounding layers. The effect can be significant (on the order of electron volts) but its precise magnitude is non-trivial to predict because of the non-local nature of the screening in quasi-2D crystals. Moreover, the effect is not captured by effective single-particle methods such as density functional theory. Here we present an efficient and general method for calculating the band gap renormalization of a 2D material embedded in an arbitrary vdWH. The method evaluates the change in the GW self-energy of the 2D material from the change in the screened Coulomb interaction. The latter is obtained using the quantum-electrostatic heterostructure (QEH) model. We benchmark the GΔW method against full first-principles GW calculations and use it to unravel the importance of screening-induced band structure renormalisation in various vdWHs. A main result is the observation that the size of the band gap reduction of a given 2D material when inserted into a heterostructure scales inversely with the polarisability of the 2D material. Our work demonstrates that dielectric engineering via van der Waals heterostructuring represents a promising strategy for tailoring the band structure of 2D materials.

  20. 2D halide perovskite-based van der Waals heterostructures: contact evaluation and performance modulation

    NASA Astrophysics Data System (ADS)

    Guo, Yaguang; Saidi, Wissam A.; Wang, Qian

    2017-09-01

    Halide perovskites and van der Waals (vdW) heterostructures are both of current interest owing to their novel properties and potential applications in nano-devices. Here, we show the great potential of 2D halide perovskite sheets (C4H9NH3)2PbX4 (X  =  Cl, Br and I) that were synthesized recently (Dou et al 2015 Science 349 1518-21) as the channel materials contacting with graphene and other 2D metallic sheets to form van der Waals heterostructures for field effect transistor (FET). Based on state-of-the-art theoretical simulations, we show that the intrinsic properties of the 2D halide perovskites are preserved in the heterojunction, which is different from the conventional contact with metal surfaces. The 2D halide perovskites form a p-type Schottky barrier (Φh) contact with graphene, where tunneling barrier exists, and a negative band bending occurs at the lateral interface. We demonstrate that the Schottky barrier can be turned from p-type to n-type by doping graphene with nitrogen atoms, and a low-Φh or an Ohmic contact can be realized by doping graphene with boron atoms or replacing graphene with other high-work-function 2D metallic sheets such as ZT-MoS2, ZT-MoSe2 and H-NbS2. This study not only predicts a 2D halide perovskite-based FETs, but also enhances the understanding of tuning Schottky barrier height in device applications.

  1. Density, structure, and dynamics of water: the effect of van der Waals interactions.

    PubMed

    Wang, Jue; Román-Pérez, G; Soler, Jose M; Artacho, Emilio; Fernández-Serra, M-V

    2011-01-14

    It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

  2. Van der Waals interactions between atoms and dispersive surfaces at finite temperature

    NASA Astrophysics Data System (ADS)

    Gorza, M.-P.; Ducloy, M.

    2006-12-01

    The long-range interactions between an atomic system in an arbitrary energy level and dispersive surfaces in thermal equilibrium at non-zero temperature are revisited within the framework of the quantum-mechanical linear response theory, using generalized susceptibilities for both atom and electromagnetic field. After defining the observables of interest, one presents a general analysis of the atomic level shift valid for any number and form of dielectric surfaces. It is shown that, at zero temperature, one recovers well-known results previously obtained in the linear response regime. The case of a plane dispersive surface is elaborated on in the non-retarded regime. Calculations are given in detail for a dielectric surface exhibiting a single polariton resonance. Theoretical predictions are presented within a physical viewpoint allowing one to discriminate between the various interaction processes: on one hand, the level shift induced by non-resonant quantum fluctuations, on the other hand, two potentially resonant atom-surface couplings. The first resonant process appears for excited-state atoms and originates in an atomic de-excitation channel resonantly coupled to the surface polariton mode. It exists also at zero temperature, and has been studied and observed previously. The second physical process, which exists at non-zero temperature only, corresponds to the reverse process in which a thermal quantum excitation of a surface polariton resonantly couples to an atomic absorption channel. This novel phenomenon is predicted as well for a ground state atom, and can turn the ordinary long-range van der Waals attraction of atoms into a surface repulsion at increasing temperatures. This opens the way to the control and engineering of the sign and amplitude of van der Waals forces via surface temperature adjustment.

  3. Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit.

    PubMed

    Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén; Klein, Dahlia R; Cheng, Ran; Seyler, Kyle L; Zhong, Ding; Schmidgall, Emma; McGuire, Michael A; Cobden, David H; Yao, Wang; Xiao, Di; Jarillo-Herrero, Pablo; Xu, Xiaodong

    2017-06-07

    Since the discovery of graphene, the family of two-dimensional materials has grown, displaying a broad range of electronic properties. Recent additions include semiconductors with spin-valley coupling, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semimetals with edge transport. However, no two-dimensional crystal with intrinsic magnetism has yet been discovered; such a crystal would be useful in many technologies from sensing to data storage. Theoretically, magnetic order is prohibited in the two-dimensional isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. Magnetic anisotropy removes this restriction, however, and enables, for instance, the occurrence of two-dimensional Ising ferromagnetism. Here we use magneto-optical Kerr effect microscopy to demonstrate that monolayer chromium triiodide (CrI3) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 kelvin is only slightly lower than that of the bulk crystal, 61 kelvin, which is consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phase, highlighting thickness-dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI3 displays suppressed magnetization with a metamagnetic effect, whereas in trilayer CrI3 the interlayer ferromagnetism observed in the bulk crystal is restored. This work creates opportunities for studying magnetism by harnessing the unusual features of atomically thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering to produce interface phenomena.

  4. Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

    SciTech Connect

    Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.

    2011-04-01

    Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for several other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.

  5. Energy of van der Waals and dipole-dipole interactions between atoms in Rydberg states

    NASA Astrophysics Data System (ADS)

    Kamenski, A. A.; Manakov, N. L.; Mokhnenko, S. N.; Ovsiannikov, V. D.

    2017-09-01

    The van der Waals coefficient C6(θ ;n l J M ) of two like Rydberg atoms in their identical Rydberg states |n l J M 〉 is resolved into four irreducible components called scalar Rs s, axial (vector) Ra a, scalar-tensor Rs T=RT s , and tensor-tensor RT T parts in analogy with the components of dipole polarizabilities. The irreducible components determine the dependence of C6(θ ;n l J M ) on the angle θ between the interatomic and the quantization axes of atoms. The spectral resolution for the biatomic Green's function with account of the most contributing terms is used for evaluating the components Rα β of atoms in their Rydberg series of doublet states of the low angular momenta (2S , 2P , 2D , 2F ). The polynomial presentations in powers of the Rydberg-state principal quantum number n taking into account the asymptotic dependence C6(θ ;n l J M ) ∝n11 are derived for simplified evaluations of irreducible components. Numerical values of the polynomial coefficients are determined for Rb atoms in their n 2S1 /2 , n 2P1 /2 ,3 /2 , n 2D3 /2 ,5 /2 , and n 2F5 /2 ,7 /2 Rydberg states of arbitrary high n . The transformation of the van der Waals interaction law -C6/R6 into the dipole-dipole law C3/R3 in the case of close dipole-connected two-atomic states (the Förster resonance) is considered and the dependencies on the magnetic quantum numbers M and on the angle θ of the constant C3(θ ;n l J M ) are determined together with the ranges of interatomic distances R , where the transformation appears.

  6. Jet-Cooled High Resolution Infrared Spectroscopy of Small Van Der Waals SF_6 Clusters

    NASA Astrophysics Data System (ADS)

    Asselin, Pierre; Boudon, Vincent; Potapov, Alexey; Bruel, Laurent; Gaveau, Marc-André; Mons, Michel

    2016-06-01

    Using a pulsed slit nozzle multipass absorption spectrometer with a tunable quantum cascade laser we investigated van der Waals clusters involving sulfur hexafluoride in the spectral range near the νb{3} stretching vibration. Different sized homo-complexes were generated in a planar supersonic expansion with typically 0,5 % SF_6 diluted in 6 bar He. Firstly, several rotationally resolved parallel and perpendicular bands of (SF_6)_2, at 934,0 and 956,1 wn (#1 structure) in agreement with Takami et al. but also one band at 933,6 wn (#2 structure) never observed previously, were analyzed in light of a recent theoretical study predicting three nearly isoenergetic isomers of D2d, C2h and C_2 symmetry for the dimer. Furthermore, some broader bands were detected around 938 and 964 wn and assigned to (SF_6)_3 and (SF_6)_4 clusters on the grounds of concentration effects and/or ab initio calculations. Lastly, with 0,5 % rare gas Rg (Rg = Ne, Ar, Kr and Xe) added to the SF_6:He gas mixture, a series of van der Waals (SF_6)_2-Rg hetero-trimers were observed, which display a remarkable linear dependence of the vibrational shift with the polarizability of the rare gas atom provided that the initial SF_6 dimer structure is #2 . In the same time no transitions belonging to the binary complexes SF_6-Rg were found near the νb{3} monomer band. This result suggests a complex thermodynamics within the pulsed supersonic expansion leading to the preponderance of (SF_6)_2-Rg clusters over SF_6-Rg binary systems. R. D. Urban and M. Takami, J. Chem. Phys. 103, 9132 (1995). T. Vazhappily, A. Marjolin and K. D. Jordan, J. Phys. Chem. B, DOI: 10.1021/acs.jpcb.5b09419 (2015).

  7. Excitons in van der Waals heterostructures: The important role of dielectric screening

    NASA Astrophysics Data System (ADS)

    Latini, S.; Olsen, T.; Thygesen, K. S.

    2015-12-01

    The existence of strongly bound excitons is one of the hallmarks of the newly discovered atomically thin semiconductors. While it is understood that the large binding energy is mainly due to the weak dielectric screening in two dimensions, a systematic investigation of the role of screening on two-dimensional (2D) excitons is still lacking. Here we provide a critical assessment of a widely used 2D hydrogenic exciton model, which assumes a dielectric function of the form ɛ (q )=1 +2 π α q , and we develop a quasi-2D model with a much broader applicability. Within the quasi-2D picture, electrons and holes are described as in-plane point charges with a finite extension in the perpendicular direction, and their interaction is screened by a dielectric function with a nonlinear q dependence which is computed ab initio. The screened interaction is used in a generalized Mott-Wannier model to calculate exciton binding energies in both isolated and supported 2D materials. For isolated 2D materials, the quasi-2D treatment yields results almost identical to those of the strict 2D model, and both are in good agreement with ab initio many-body calculations. On the other hand, for more complex structures such as supported layers or layers embedded in a van der Waals heterostructure, the size of the exciton in reciprocal space extends well beyond the linear regime of the dielectric function, and a quasi-2D description has to replace the 2D one. Our methodology has the merit of providing a seamless connection between the strict 2D limit of isolated monolayer materials and the more bulk-like screening characteristics of supported 2D materials or van der Waals heterostructures.

  8. Dynamical importance of van der Waals saddle and excited potential surface in C((1)D)+D2 complex-forming reaction.

    PubMed

    Shen, Zhitao; Ma, Haitao; Zhang, Chunfang; Fu, Mingkai; Wu, Yanan; Bian, Wensheng; Cao, Jianwei

    2017-01-17

    Encouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C((1)D)+D2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces.

  9. Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction

    NASA Astrophysics Data System (ADS)

    Shen, Zhitao; Ma, Haitao; Zhang, Chunfang; Fu, Mingkai; Wu, Yanan; Bian, Wensheng; Cao, Jianwei

    2017-01-01

    Encouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C(1D)+D2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces.

  10. Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction

    PubMed Central

    Shen, Zhitao; Ma, Haitao; Zhang, Chunfang; Fu, Mingkai; Wu, Yanan; Bian, Wensheng; Cao, Jianwei

    2017-01-01

    Encouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C(1D)+D2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces. PMID:28094253

  11. Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

    NASA Astrophysics Data System (ADS)

    Tran, Fabien; Hutter, Jürg

    2013-05-01

    Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401] have attracted considerable attention due to their good performance for systems where weak interactions are important. Since the physics of dispersion is included in these functionals, they are usually more accurate and show less erratic behavior than the semilocal and hybrid methods. In this work, several variants of the vdW functionals have been tested on rare-gas dimers (from He2 to Kr2) and solids (Ne, Ar, and Kr) and their accuracy compared to standard semilocal approximations, supplemented or not by an atom-pairwise dispersion correction [S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344]. An analysis of the results in terms of energy decomposition is also provided.

  12. Rovibronic spectroscopy of the van der Waals complex He-HCl+

    NASA Astrophysics Data System (ADS)

    Dhont, G.; Chambaud, G.; Groenenboom, G. C.; van der Avoird, A.

    2004-01-01

    The potential energy surfaces and the calculated rovibronic spectrum of the electronic ground state of the van der Waals He-HCl+ cation are presented. The system is in a X2Π electronic state at linearity, which splits into an A' and an A'' state upon bending, leading to a Renner-Teller effect. Three-dimensional potential energy surfaces have been determined using the partially spin-restricted open-shell single and double excitation coupled cluster method with perturbative triples [RCCSD(T)]. The absolute minimum of a two-dimensional surface with the diatom bond length r fixed at re = 2.489 a0 is located at the linear He-HCl+ geometry with a van der Waals bond length R of 5.98 a0 and De ≃ 300 cm-1. The minimum in the full three-dimensional potential occurs for a slightly larger value of r: 2.492 a0. The rovibronic levels of the He-HCl+ complex have been computed by a variational method for total angular momenta J =1/2, 3/2, 5/2, 7/2 and 9/2. The binding energy D0 is calculated as 161.5 cm-1 using the two-dimensional potential energy surfaces with r frozen at re and as 163.5 cm-1 in full three-dimensional calculations. Owing to the large and negative value of the spin-orbit parameter in HCl+ (ASO = -648.13 cm-1), all the considered rovibronic states correspond to the |Ω| = 3/2 spin-orbit component of HCl+. The nuclear wave functions of the complex could be interpreted using the model of a slightly hindered diatomic rotor. The energy level pattern and wave functions have been compared with the more floppy Ar-OH complex on the one hand and the more rigid He-HF+ system on the other. The anisotropy of the potential energy surface of the He-HCl+ complex is intermediate between these two cases and the rovibronic states reflect this property.

  13. The Scattering of Gas Phase Molecules and Van Der Waals Clusters from Surfaces

    NASA Astrophysics Data System (ADS)

    Beauregard, John Norman

    The interaction of gas phase species with surfaces plays an important role in a myriad of processes such as heterogeneous catalysis, corrosion and the etching of semiconductor surfaces in the microelectronics industry. Thus, the study of gas-surface interactions has become a field of intense research. In this dissertation, we present the results of a computational study of the scattering of gas phase molecules and van der Waals clusters from surfaces. We have used molecular dynamics calculations which allow for the examination of the microscopic details of gas-surface scattering. In this work we study four distinct systems. In Chapter I the focus is on the scattering of van der Waals clusters of N_2 from crystal surfaces. We find that the cluster-surface scattering dynamics are very different from those observed in monomer-surface scattering. Furthermore, our results are in qualitative agreement with a recent experimental study of the scattering of nitrogen clusters from metal surfaces. The focus of Chapter II is on the effect of reagent rotation and rotational alignment on the dissociative chemisorption of H_2 on metal surfaces. We find that the probability of dissociative chemisorption depends strongly on both the rotational energy and the plane of rotation of the reactant H_2. Our results suggest that such information might be useful in uncovering intricate details of the potential energy surface governing these reactions. In Chapter III we examine the dissociative trapping of HD on a tungsten surface. In dissociative trapping only one atom becomes bound to the surface while the other returns to the gas phase. We observe a novel isotope effect in this channel which is explained in terms of a simple mechanism for the dissociative trapping process. Finally, in Chapter IV we examine the effect of dissolving an H_2 molecule in an argon microcluster on the dissociative chemisorption of H_2 on a silicon surface. We find that this does, in fact, facilitate the reaction

  14. van der Waals Corrected Density Functional Theory Calculations on Zeolitic Imidazolate Frameworks

    NASA Astrophysics Data System (ADS)

    Ray, Keith George

    The van der Waals force is ubiquitous in nature, however, first principles calculations of this interaction for large systems, i.e., around 1000 atoms, have been performed only recently. In the following are presented results on the application of the van der Waals density functional (vdW-DF) to gas adsorption and transport in zeolitic imidazolate frameworks (ZIFs). Carbon dioxide and methane binding energies and positions are calculated with the vdW-DF in three distinct binding sites in a series of five rho topology ZIFs. The isostructural set of ZIFs was selected in order to isolate the effect of framework functionalization. Gas molecules are found to bind in locations with high coordination to framework atoms at distances of around 3 A. Contributions to the binding energy from induced polarization and dispersion are quantified in order to elucidate the origins of strong CO2 adsorption and selectivity over CH4. The dispersion energy is found to dominate the interactions, however, CO2 adsorption is also enhanced by electrostatic interactions with asymmetrically functionalized linkers. Steric constraints for methane molecules, that do not impede carbon dioxide binding, further contribute to selectivity. Binding energy landscapes for CO2 and CH4 are calculated using classical force fields for the same set of rho ZIFs and several other ZIFs that differ in functionalization and topology. Quantities extracted from these landscapes are used to explain the effect of framework topology on gas adsorption at low and high pressure as well as how the positions of adsorbed gas molecules evolve as a function of pressure. Materials with large surface areas have greater gas uptake at high pressure, while smaller pores, which are associated with stronger binding, adsorb more gas at low pressure. Finally, the effect of framework flexibility on CO2 transport through the double 8-ring channel of ZIF-97 is investigated with computationally intensive climbing-nudged elastic band

  15. Tuning electronic transport in epitaxial graphene-based van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Lin, Yu-Chuan; Li, Jun; de La Barrera, Sergio C.; Eichfeld, Sarah M.; Nie, Yifan; Addou, Rafik; Mende, Patrick C.; Wallace, Robert M.; Cho, Kyeongjae; Feenstra, Randall M.; Robinson, Joshua A.

    2016-04-01

    Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low-energy electron microscopy and reflectivity on these samples, we extract the work function difference between the WSe2 and graphene and employ a charge transfer model to determine the WSe2 carrier density in both cases. The results indicate that WSe2-EGFH displays ohmic behavior at small biases due to a large hole density in the WSe2, whereas WSe2-EGPH forms a Schottky barrier junction.Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low

  16. Communication: Determining the structure of the N₂Ar van der Waals complex with laser-based channel-selected Coulomb explosion.

    PubMed

    Wu, Chengyin; Wu, Cong; Song, Di; Su, Hongmei; Xie, Xiguo; Li, Min; Deng, Yongkai; Liu, Yunquan; Gong, Qihuang

    2014-04-14

    We experimentally reconstructed the structure of the N2Ar van der Waals complex with the technique of laser-based channel-selected Coulomb explosion imaging. The internuclear distance between the N2 center of mass and the Ar atom, i.e., the length of the van der Waals bond, was determined to be 3.88 Å from the two-body explosion channels. The angle between the van der Waals bond and the N2 principal axis was determined to be 90° from the three-body explosion channels. The reconstructed structure was contrasted with our high level ab initio calculations. The agreement demonstrated the potential application of laser-based Coulomb explosion in imaging transient molecular structure, particularly for floppy van der Waals complexes, whose structures remain difficult to be determined by conventional spectroscopic methods.

  17. Communication: Determining the structure of the N{sub 2}Ar van der Waals complex with laser-based channel-selected Coulomb explosion

    SciTech Connect

    Wu, Chengyin Liu, Yunquan; Gong, Qihuang; Wu, Cong; Xie, Xiguo; Li, Min; Deng, Yongkai; Song, Di; Su, Hongmei

    2014-04-14

    We experimentally reconstructed the structure of the N{sub 2}Ar van der Waals complex with the technique of laser-based channel-selected Coulomb explosion imaging. The internuclear distance between the N{sub 2} center of mass and the Ar atom, i.e., the length of the van der Waals bond, was determined to be 3.88 Å from the two-body explosion channels. The angle between the van der Waals bond and the N{sub 2} principal axis was determined to be 90° from the three-body explosion channels. The reconstructed structure was contrasted with our high level ab initio calculations. The agreement demonstrated the potential application of laser-based Coulomb explosion in imaging transient molecular structure, particularly for floppy van der Waals complexes, whose structures remain difficult to be determined by conventional spectroscopic methods.

  18. van der Waals forces in density functional theory: a review of the vdW-DF method

    DOE PAGES

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; ...

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only formore » dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.« less

  19. van der Waals forces in density functional theory: a review of the vdW-DF method

    SciTech Connect

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

  20. Chemical sensing by band modulation of a black phosphorus/molybdenum diselenide van der Waals hetero-structure

    NASA Astrophysics Data System (ADS)

    Feng, Zhihong; Chen, Buyun; Qian, Shuangbei; Xu, Linyan; Feng, Liefeng; Yu, Yuanyuan; Zhang, Rui; Chen, Jiancui; Li, Qianqian; Li, Quanning; Sun, Chongling; Zhang, Hao; Liu, Jing; Pang, Wei; Zhang, Daihua

    2016-09-01

    We report on a new chemical sensor based on black phosphorus/molybdenum diselenide van der Waals hetero-junctions. Due to the atomically thin nature of two-dimensional (2D) materials, surface adsorption of gas molecules can effectively modulate the band alignment at the junction interface, making the device a highly sensitive detector for chemical adsorptions. Compared to sensors made of homogeneous nanomaterials, the hetero-junction demonstrates considerably lower detection limit and higher sensitivity toward nitrogen dioxide. Kelvin probe force microscopy and finite element simulations have provided experimental and theoretical explanations for the enhanced performance, proving that chemical adsorption can induce significant changes in band alignment and carrier transport behaviors. The study demonstrates the potential of van der Waals hetero-junction as a new platform for sensing applications, and provides more insights into the interaction between gaseous molecules and 2D hetero-structures.

  1. van der Waals forces in density functional theory: a review of the vdW-DF method

    NASA Astrophysics Data System (ADS)

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

    2015-06-01

    A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

  2. Quantum Transport Detected by Strong Proximity Interaction at a Graphene-WS2 van der Waals Interface.

    PubMed

    O'Farrell, E C T; Avsar, A; Tan, J Y; Eda, G; Özyilmaz, B

    2015-09-09

    Magnetotransport measurements demonstrate that graphene in a van der Waals heterostructure is a sensitive probe of quantum transport in an adjacent WS2 layer via strong Coulomb interactions. We observe a large low-field magnetoresistance (≫ e(2)/h) and a -ln T temperature dependence of the resistance. In-plane magnetic field resistance indicates the origin is orbital and nonclassical. We demonstrate a strong electron-hole asymmetry in the mobility and coherence length of graphene demonstrating the presence of localized Coulomb interactions with ionized donors in the WS2 substrate, which ultimately leads to screening as the Fermi level of graphene is tuned toward the conduction band of WS2. This leads us to conclude that graphene couples to quantum localization processes in WS2 via the Coulomb interaction and results in the observed signatures of quantum transport. Our results show that theoretical descriptions of the van der Waals interface should not ignore localized strong correlations.

  3. Systematic study of electronic structure and band alignment of monolayer transition metal dichalcogenides in Van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Zhang, Chenxi; Gong, Cheng; Nie, Yifan; Min, Kyung-Ah; Liang, Chaoping; Oh, Young Jun; Zhang, Hengji; Wang, Weihua; Hong, Suklyun; Colombo, Luigi; Wallace, Robert M.; Cho, Kyeongjae

    2017-03-01

    Two-dimensional transition metal dichalcogenides (TMDs) are promising low-dimensional materials which can produce diverse electronic properties and band alignment in van der Waals heterostructures. Systematic density functional theory (DFT) calculations are performed for 24 different TMD monolayers and their bilayer heterostacks. DFT calculations show that monolayer TMDs can behave as semiconducting, metallic or semimetallic depending on their structures; we also calculated the band alignment of the TMDs to predict their alignment in van der Waals heterostacks. We have applied the charge equilibration model (CEM) to obtain a quantitative formula predicting the highest occupied state of any type of bilayer TMD heterostacks (552 pairs for 24 TMDs). The CEM predicted values agree quite well with the selected DFT simulation results. The quantitative prediction of the band alignment in the TMD heterostructures can provide an insightful guidance to the development of TMD-based devices.

  4. Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74-Mg.

    PubMed

    Nijem, Nour; Canepa, Pieremanuele; Kong, Lingzhu; Wu, Haohan; Li, Jing; Thonhauser, Timo; Chabal, Yves J

    2012-10-24

    The adsorption energies of small molecules in nanoporous materials are often determined by isotherm measurements. The nature of the interaction and the response of the host material, however, can best be studied by spectroscopic methods. We show here that infrared absorption and Raman spectroscopy measurements together with density functional theory calculations, utilizing the novel van der Waals density functional vdW-DF, constitute a powerful approach to studying the weak van der Waals interactions associated with the incorporation of small molecules in these materials. In particular, we show how vdW-DF assists the interpretation of the vibrational spectroscopy data to uncover the binding sites and energies of these molecules, including the subtle dependence on loading of the IR asymmetric stretch mode of CO(2) when adsorbed in MOF-74-Mg. To gain a better understanding of the adsorption mechanism of CO(2) in MOF-74-Mg, the results are compared with CO within MOF-74-Mg.

  5. Application of an empirical dispersion potential to van der Waals binding in nitromethane, pentaerythritol, and pentaerythritol tetranitrate

    NASA Astrophysics Data System (ADS)

    Slough, Wil; Perger, W. F.

    2010-09-01

    The use of an empirical dispersion potential to accurately represent the van der Waals interaction in molecular crystals is discussed. Results for nitromethane, pentaerythritol (PE), and pentaerythritol tetranitrate (PETN) are presented for equilibrium volumes using a variety of basis sets ranging in quality in the CRYSTAL program. Agreement with experiment for equilibrium volumes is found to be within a few percent when the Grimme potential and a high-quality basis set is used.

  6. Engineering the van der Waals interaction in cross-linking-free hydroxide exchange membranes for low swelling and high conductivity.

    PubMed

    Gu, Shuang; Skovgard, Jason; Yan, Yushan S

    2012-05-01

    What a swell for hydroxides: The typical trade-off between swelling control and ion conductivity in ion-conducting polymer membranes is overcome by enhancement of van der Waals interactions among polymer chains. Using a quaternary phosphonium-functionalized polymer, the simple combination of high electron density of the polymer and large dipole moment of the functional group leads to low membrane swelling, high hydroxide conductivity, and excellent hydroxide exchange membrane fuel cell performance.

  7. Full CI calibration of model hamiltonian, large basis set studies of the H 2-H 2 van der Waals interaction.

    NASA Astrophysics Data System (ADS)

    Burton, P. G.

    1983-08-01

    The non-variational CEPA2 PNO ansatz, recently employed in detailed studies of the H 2-H 2 van der Waals interaction by Burton and Senff and the full CI extrapolation studies on the same system by Burton are discussed in relation to the explicit full CI study of Harrison and Handy for the planar T configuration of H 2-H 2 ( R = 6.5 ao) in a basis of 80 functions.

  8. Van der Waals Type Model and Structure in bar{p}p Elastic Scattering at High Energies

    NASA Astrophysics Data System (ADS)

    Aleem, F.

    1983-10-01

    The most recent measurements of the angular distribution for bar{p}p elastic scattering at pL=50, 100 and 200 GeV/ c which show a structure near -t=1.4 (GeV/ c)2, with squared four momentum transter -t extended to 5(GeV/ c)2, and the total cross section data for 50 <= pL <= 280GeV/ c have been simultaneously fitted by using the Van der Waals type model.

  9. Ultrafast microscopy captures the dynamics of bound excitons in twisted bilayer van der Waals materials

    NASA Astrophysics Data System (ADS)

    Patel, Hiral; Vogt, Kyle T.; Huang, Lujie; Park, Jiwoong; Graham, Matt W.

    2017-05-01

    Stacking and twisting 2D van der Walls (vdW) materials can create unique electronic properties that are not accessible in a single sheet of material. When two sheets of van der Waals material such as graphene are stacked in an off-axis angle, in a twisted bilayer graphene (tBLG) configuration, electronic properties are modified from interlayer orbital hybridization effects. For instance, in tBLG we can access both massless and massive chiral quasiparticles characteristics of graphene and bilayer graphene, as well as angle tunable optical resonances that are not present in graphene or bilayer graphene. In addition, first principle simulation predicts that upon optical resonant excitation of tBLG, bound exciton formation is a possibility due to cancelation of exciton-continuum coupling from anti-symmetric superposition of degenerate resonant transitions. In order to study possible bound exciton formation, we map out the electronic structure of single grain tBLG using multi-photon transient absorption microscopy. Surprisingly, upon resonant optical excitations, tBLG shows enhanced transient response with longer carrier compared to AB stacked bilayer graphene. Further, we find that the origin of this unexpected optical response can be best explained by the presence of a lower lying bound exciton state predicted by recent theoretical simulations. This suggests that tBLG is a novel 2D hybrid material that enables the creation of both strongly-bound excitons along-side highly-conductive continuum states. Recently, the family of 2D vdW materials has grown appreciably. As such, there are countless possibilities for stacking and twisting 2D vDw materials to produce similar interlayer electronic states for next generation optoelectronics.

  10. A fully consistent spin formalism for the nonempirical van der Waals density functional vdW-DF

    NASA Astrophysics Data System (ADS)

    Thonhauser, T.; Zuluaga, S.; Arter, C.; Berland, K.; Schröder, E.; Hyldgaard, P.

    We present a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly rooted in the single-particle nature of exchange and we test it on a range of spin systems. We investigate in detail the role of spin in the van der Waals driven adsorption of H2 and CO2 in the linear magnets Mn-MOF74, Fe-MOF74, Co-MOF74, and Ni-MOF74. In all cases, we find that spin plays a significant role during the adsorption process despite the general weakness of the molecular-magnetic responses. The case of CO2 adsorption in Ni-MOF74 is particularly interesting, as the inclusion of spin effects results in an increased attraction, opposite to what the diamagnetic nature of CO2 would suggest. We explain this counter-intuitive result, tracking the behavior to a coincidental hybridization of the O p states with the Ni d states in the down-spin channel. More generally, by providing insight on van der Waals interactions in concert with spin effects, our nonempirical svdW-DF method opens the door for a deeper understanding of weak nonlocal magnetic interactions. Work supported by DOE DE-FG02-08ER46491 and NSF DMR-1145968.

  11. Ab initio studies of coherent spin transport in Fe-hBN/graphene van der Waals multilayers

    NASA Astrophysics Data System (ADS)

    Magnus Ukpong, Aniekan

    2017-07-01

    This paper presents the results of ab initio studies of the electronic spin inversion and filtering in a ferromagnetic multilayer heterostructure. Spin-polarized electronic structure calculations are performed based on van der Waals density functional theory to give unique insights in to the generation, manipulation and transport of coherent spin conductance. By using an exact theory of the self-consistent ground state of the Fe-hBN/graphene multilayer as a model of the magnetic tunnel junction, hidden asymmetries are unraveled in the spin-resolved charge densities. It is shown that the injection of spin into the graphene/boron nitride tunnel layer from a ferromagnetic contact gives rise to coherent spin current. The projected Fermi surfaces of the up and down spin channels are analyzed to reveal Fermi arc topologies and spin anisotropies. It is also demonstrated that the coherent transport of pure spin-down current in the topological Weyl semimetal phase is robust. The implications of the results on out-of-plane transport of spin polarized conductance in van der Waals multilayer spintronic devices is discussed. The insights derived from this study are expected to open up prospects for further exploration of van der Waals magnetic multilayer heterostructures as a versatile platform for developing materials for Weyltronic applications.

  12. Novel electronic properties of 2D MoS2/TiO2 van der Waals heterostructure

    NASA Astrophysics Data System (ADS)

    Li, Yanhua; Cai, Congzhong; Sun, Baoguang; Chen, Jianjun

    2017-10-01

    Two different exchange-correlation functionals with van der Waals correction are employed to investigate the electronic properties of 2D {{MoS}}2/{{TiO}}2 heterostructure with a special configuration of Moiré pattern. It is found that, for both PBE and HSE06 functional, the new van der Waals heterostructure that consists of monolayer {{MoS}}2 and 2D lepidocrocite-type {{TiO}}2 exhibits a type-II band alignment between the {{MoS}}2 and {{TiO}}2 layers, and the electronic structures of monolayer {{MoS}}2 and 2D {{TiO}}2 are well retained in their respective layers due to a weak interlaminar coupling, which indicates that the new heterostructure may have potential applications in many fields such as photocatalysis, photoelectric devices, solar cells, etc. Furthermore, a novel design scheme based on the new 2D {{MoS}}2/{{TiO}}2 van der Waals heterostructure is proposed for a solar cell, and the corresponding power conversion efficiency is estimated to be about 8%.

  13. Ab initio studies of coherent spin transport in Fe-hBN/graphene van der Waals multilayers.

    PubMed

    Ukpong, Aniekan Magnus

    2017-07-19

    This paper presents the results of ab initio studies of the electronic spin inversion and filtering in a ferromagnetic multilayer heterostructure. Spin-polarized electronic structure calculations are performed based on van der Waals density functional theory to give unique insights in to the generation, manipulation and transport of coherent spin conductance. By using an exact theory of the self-consistent ground state of the Fe-hBN/graphene multilayer as a model of the magnetic tunnel junction, hidden asymmetries are unraveled in the spin-resolved charge densities. It is shown that the injection of spin into the graphene/boron nitride tunnel layer from a ferromagnetic contact gives rise to coherent spin current. The projected Fermi surfaces of the up and down spin channels are analyzed to reveal Fermi arc topologies and spin anisotropies. It is also demonstrated that the coherent transport of pure spin-down current in the topological Weyl semimetal phase is robust. The implications of the results on out-of-plane transport of spin polarized conductance in van der Waals multilayer spintronic devices is discussed. The insights derived from this study are expected to open up prospects for further exploration of van der Waals magnetic multilayer heterostructures as a versatile platform for developing materials for Weyltronic applications.

  14. Direct observation of interlayer hybridization and Dirac relativistic carriers in graphene/MoS₂ van der Waals heterostructures.

    PubMed

    Diaz, Horacio Coy; Avila, José; Chen, Chaoyu; Addou, Rafik; Asensio, Maria C; Batzill, Matthias

    2015-02-11

    Artificial heterostructures assembled from van der Waals materials promise to combine materials without the traditional restrictions in heterostructure-growth such as lattice matching conditions and atom interdiffusion. Simple stacking of van der Waals materials with diverse properties would thus enable the fabrication of novel materials or device structures with atomically precise interfaces. Because covalent bonding in these layered materials is limited to molecular planes and the interaction between planes are very weak, only small changes in the electronic structure are expected by stacking these materials on top of each other. Here we prepare interfaces between CVD-grown graphene and MoS2 and report the direct measurement of the electronic structure of such a van der Waals heterostructure by angle-resolved photoemission spectroscopy. While the Dirac cone of graphene remains intact and no significant charge transfer doping is detected, we observe formation of band gaps in the π-band of graphene, away from the Fermi-level, due to hybridization with states from the MoS2 substrate.

  15. Hybrid, Gate-Tunable, van der Waals p-n Heterojunctions from Pentacene and MoS2.

    PubMed

    Jariwala, Deep; Howell, Sarah L; Chen, Kan-Sheng; Kang, Junmo; Sangwan, Vinod K; Filippone, Stephen A; Turrisi, Riccardo; Marks, Tobin J; Lauhon, Lincoln J; Hersam, Mark C

    2016-01-13

    The recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of "all 2D" van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integration with 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS2. The resulting p-n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS2 can function as an acceptor in hybrid solar cells.

  16. Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl3 crystals

    NASA Astrophysics Data System (ADS)

    McGuire, Michael A.; Clark, Genevieve; KC, Santosh; Chance, W. Michael; Jellison, Gerald E.; Cooper, Valentino R.; Xu, Xiaodong; Sales, Brian C.

    2017-06-01

    CrCl3 is a layered insulator that undergoes a crystallographic phase transition below room temperature and orders antiferromagnetically at low temperature. Weak van der Waals bonding between the layers and ferromagnetic in-plane magnetic order make it a promising material for obtaining atomically thin magnets and creating van der Waals heterostructures. In this work we have grown crystals of CrCl3, revisited the structural and thermodynamic properties of the bulk material, and explored mechanical exfoliation of the crystals. We find two distinct anomalies in the heat capacity at 14 and 17 K confirming that the magnetic order develops in two stages on cooling, with ferromagnetic correlations forming before long-range antiferromagnetic order develops between them. This scenario is supported by magnetization data. A magnetic phase diagram is constructed from the heat capacity and magnetization results. We also find an anomaly in the magnetic susceptibility at the crystallographic phase transition, indicating some coupling between the magnetism and the lattice. First-principles calculations accounting for van der Waals interactions also indicate spin-lattice coupling, and find multiple nearly degenerate crystallographic and magnetic structures consistent with the experimental observations. Finally, we demonstrate that monolayer and few-layer CrCl3 specimens can be produced from the bulk crystals by exfoliation, providing a path for the study of heterostructures and magnetism in ultrathin crystals down to the monolayer limit.

  17. Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl3 crystals

    DOE PAGES

    McGuire, Michael A.; Clark, Genevieve; KC, Santosh; ...

    2017-06-19

    CrCl3 is a layered insulator that undergoes a crystallographic phase transition below room temperature and orders antiferromagnetically at low temperature. Weak van der Waals bonding between the layers and ferromagnetic in-plane magnetic order make it a promising material for obtaining atomically thin magnets and creating van der Waals heterostructures. In this work we have grown crystals of CrCl3, revisited the structural and thermodynamic properties of the bulk material, and explored mechanical exfoliation of the crystals. We find two distinct anomalies in the heat capacity at 14 and 17 K confirming that the magnetic order develops in two stages on cooling,more » with ferromagnetic correlations forming before long-range antiferromagnetic order develops between them. This scenario is supported by magnetization data. A magnetic phase diagram is constructed from the heat capacity and magnetization results. We also find an anomaly in the magnetic susceptibility at the crystallographic phase transition, indicating some coupling between the magnetism and the lattice. First-principles calculations accounting for van der Waals interactions also indicate spin-lattice coupling, and find multiple nearly degenerate crystallographic and magnetic structures consistent with the experimental observations. Lastly, we demonstrate that monolayer and few-layer CrCl3 specimens can be produced from the bulk crystals by exfoliation, providing a path for the study of heterostructures and magnetism in ultrathin crystals down to the monolayer limit.« less

  18. Discriminating short-range from van der Waals forces using total force data in noncontact atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Kuhn, Stefan; Rahe, Philipp

    2014-06-01

    Noncontact atomic force microscopy (NC-AFM) features the measurement of forces with highest spatial resolution and sensitivity, resolving forces of the order of pico-Newtons with submolecular resolution. However, the measured total force is a mixture composed of various interactions. While some interactions such as electrostatic or magnetic forces can be excluded by a careful design of the experiment, the subtraction of van der Waals forces, which mainly originate from London dispersion interactions between the macroscopic tip shank and the bulk sample, remains a challenge. We present the determination of the inherently present van der Waals forces in total interaction force data from fitting a suitable model, allowing for extraction of the short-range force component. We compare the applicability of several van der Waals models based on experimental interaction data from the calcite(101¯4) surface. The feasibility to fit these models to experimental data is critically discussed. We furthermore introduce criteria to assess the transition point from pure long-range interaction to mixed short- and long-range forces based on the variance of lateral and vertical force data. This determination allows us to extract the short-range interaction forces, which remained a challenge so far in NC-AFM experiments.

  19. Strong electrically tunable MoTe2/graphene van der Waals heterostructures for high-performance electronic and optoelectronic devices

    NASA Astrophysics Data System (ADS)

    Wang, Feng; Yin, Lei; Wang, Zhenxing; Xu, Kai; Wang, Fengmei; Shifa, Tofik Ahmed; Huang, Yun; Wen, Yao; Jiang, Chao; He, Jun

    2016-11-01

    MoTe2 is an emerging two-dimensional layered material showing ambipolar/p-type conductivity, which makes it an important supplement to n-type two-dimensional layered material like MoS2. However, the properties based on its van der Waals heterostructures have been rarely studied. Here, taking advantage of the strong Fermi level tunability of monolayer graphene (G) and the feature of van der Waals interfaces that is free from Fermi level pinning effect, we fabricate G/MoTe2/G van der Waals heterostructures and systematically study the electronic and optoelectronic properties. We demonstrate the G/MoTe2/G FETs with low Schottky barriers for both holes (55.09 meV) and electrons (122.37 meV). Moreover, the G/MoTe2/G phototransistors show high photoresponse performances with on/off ratio, responsivity, and detectivity of ˜105, 87 A/W, and 1012 Jones, respectively. Finally, we find the response time of the phototransistors is effectively tunable and a mechanism therein is proposed to explain our observation. This work provides an alternative choice of contact for high-performance devices based on p-type and ambipolar two-dimensional layered materials.

  20. Influence of van der Waals forces on increasing the strength and toughness in dynamic fracture of nanofibre networks: a peridynamic approach

    NASA Astrophysics Data System (ADS)

    Bobaru, F.

    2007-07-01

    The peridynamic method is used here to analyse the effect of van der Waals forces on the mechanical behaviour and strength and toughness properties of three-dimensional nanofibre networks under imposed stretch deformation. The peridynamic formulation allows for a natural inclusion of long-range forces (such as van der Waals forces) by considering all interactions as 'long-range'. We use van der Waals interactions only between different fibres and do not need to model individual atoms. Fracture is introduced at the microstructural (peridynamic bond) level for the microelastic type bonds, while van der Waals bonds can reform at any time. We conduct statistical studies to determine a certain volume element for which the network of randomly oriented fibres becomes quasi-isotropic and insensitive to statistical variations. This qualitative study shows that the presence of van der Waals interactions and of heterogeneities (sacrificial bonds) in the strength of the bonds at the crosslinks between fibres can help in increasing the strength and toughness of the nanofibre network. Two main mechanisms appear to control the deformation of nanofibre networks: fibre reorientation (caused by deformation and breakage) and fibre accretion (due to van der Waals interaction). Similarities to the observed toughness of polymer adhesive in the abalone shell composition are explained. The author would like to dedicate this work to the 60th anniversary of Professor Subrata Mukherjee.

  1. Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Sommer Thygesen, Kristian

    2017-06-01

    Atomically thin two-dimensional (2D) materials host a rich set of electronic states that differ substantially from those of their bulk counterparts due to quantum confinement and enhanced many-body effects. This Topical Review focuses on the theory and computation of excitons, plasmons and quasiparticle band structures in 2D materials and their heterostructures. The general theory is illustrated by applications to various types of 2D materials including transition metal dichalcogenides, graphene, phosphorene, and hexagonal boron nitride. The weak and highly non-local dielectric function of atomically thin crystals is shown to be responsible for many of the unique properties exhibited by the 2D materials such as the formation of strongly bound, non-Hydrogenic excitons, large band gap renormalization effects, and the different signatures of excitons and plasmons in electron energy loss spectroscopy (EELS). Among other topics covered are spin-orbit coupling, trions, interlayer excitons, exciton dissociation, and environmental screening. Technical issues associated with the application of the many-body GW method and the Bethe-Salpeter equation (BSE) to 2D materials are also discussed. A combined quantum/classical method is introduced and used throughout to account for dielectric screening and self-energy effects from substrates and van der Waals heterostructures including the difficult case of non-matching lattices.

  2. Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment.

    PubMed

    Yan, Rusen; Fathipour, Sara; Han, Yimo; Song, Bo; Xiao, Shudong; Li, Mingda; Ma, Nan; Protasenko, Vladimir; Muller, David A; Jena, Debdeep; Xing, Huili Grace

    2015-09-09

    van der Waals (vdW) heterojunctions composed of two-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibits novel physics phenomena that can power a range of electronic and photonic applications. Here, we present the first demonstration of an important building block in vdW solids: room temperature Esaki tunnel diodes. The Esaki diodes were realized in vdW heterostructures made of black phosphorus (BP) and tin diselenide (SnSe2), two layered semiconductors that possess a broken-gap energy band offset. The presence of a thin insulating barrier between BP and SnSe2 enabled the observation of a prominent negative differential resistance (NDR) region in the forward-bias current-voltage characteristics, with a peak to valley ratio of 1.8 at 300 K and 2.8 at 80 K. A weak temperature dependence of the NDR indicates electron tunneling being the dominant transport mechanism, and a theoretical model shows excellent agreement with the experimental results. Furthermore, the broken-gap band alignment is confirmed by the junction photoresponse, and the phosphorus double planes in a single layer of BP are resolved in transmission electron microscopy (TEM) for the first time. Our results represent a significant advance in the fundamental understanding of vdW heterojunctions and broaden the potential applications of 2D layered materials.

  3. Electric-field tunable electronic structure in WSe2/arsenene van der Waals heterostructure

    NASA Astrophysics Data System (ADS)

    Zhang, Fang; Li, Wei; Dai, Xianqi

    2017-04-01

    The electronic properties of WSe2/arsenene van der Waals (vdW) heterostructure with an external electric field (Eext) are investigated by density functional theory (DFT). It is demonstrated that the WSe2/arsenene heterobilayer is a type-II vdW heterostructure, and thus electrons and holes are spatially separated. The WSe2/arsenene heterobilayer undergoes a transition from semiconductor to metal when subjected to an Eext. The positive and negative Eext have different effects on the band gap due to the spontaneous electric polarization in WSe2/arsenene heterostructure. The variation of band edges as a function of Eext provides further insight to the linear variation of the band gap. Moreover, the WSe2/arsenene vdW heterostructure experiences transitions from type-II to type-I and then from type-I to type-II with an increasing negative Eext. The present study would open a new avenue for application of ultrathin WSe2/arsenene heterobilayer in future nano- and optoelectronics.

  4. Flexible Multiferroic Bulk Heterojunction with Giant Magnetoelectric Coupling via van der Waals Epitaxy

    DOE PAGES

    Amrillah, Tahta; Bitla, Yugandhar; Shin, Kwangwoo; ...

    2017-05-22

    Magnetoelectric nanocomposites have been a topic of intense research due to their profound potential in the applications of electronic devices based on spintronic technology. Nevertheless, in spite of significant progress made in the growth of high-quality nanocomposite thin films, the substrate clamping effect still remains a major hurdle in realizing the ultimate magnetoelectric coupling. To overcome this obstacle, an alternative strategy of fabricating a self-assembled ferroelectric–ferrimagnetic bulk heterojunction on a flexible muscovite via van der Waals epitaxy is adopted. In this paper, we investigated the magnetoelectric coupling in a self-assembled BiFeO3 (BFO)–CoFe2O4 (CFO) bulk heterojunction epitaxially grown on a flexiblemore » muscovite substrate. The obtained heterojunction is composed of vertically aligned multiferroic BFO nanopillars embedded in a ferrimagnetic CFO matrix. Moreover, due to the weak interaction between the flexible substrate and bulk heterojunction, the interface is incoherent and, hence, the substrate clamping effect is greatly reduced. The phase-field simulation model also complements our results. The magnetic and electrical characterizations highlight the improvement in magnetoelectric coupling of the BFO–CFO bulk heterojunction. A magnetoelectric coupling coefficient of 74 mV/cm·Oe of this bulk heterojunction is larger than the magnetoelectric coefficient reported earlier on flexible substrates. Finally and therefore, this study delivers a viable route of fabricating a remarkable magnetoelectric heterojunction and yet flexible electronic devices that are robust against extreme conditions with optimized performance.« less

  5. Finite-size effects and nonadditivity in the van der Waals interaction

    SciTech Connect

    Melo e Souza, Reinaldo de; Kort-Kamp, W. J. M.; Sigaud, C.; Farina, C.

    2011-11-15

    We obtain analytically the exact nonretarded dispersive interaction energy between an atom and a perfectly conducting disk. We consider the atom in the symmetry axis of the disk and assume that the atom is predominantly polarizable in the direction of this axis. For this situation we discuss the finite-size effects on the corresponding interaction energy. We follow the recent procedure introduced by Eberlein and Zietal together with the old and powerful Sommerfeld's image method for nontrivial geometries. For the sake of clarity we present a detailed discussion of Sommerfeld's image method. Comparing our results for the atom-disk system with those recently obtained for an atom near a conducting plane with a circular aperture, we discuss the nonadditivity of the van der Waals interactions involving an atom and two complementary surfaces. We show that there is a given ratio z/a between the distance z from the atom to the center of the disk (aperture) and the radius of the disk a (aperture) for which nonadditivity effects vanish. Qualitative arguments suggest that this quite unexpected result will occur not only for a circular hole, but for any other symmetric hole.

  6. Electrical gate control of spin current in van der Waals heterostructures at room temperature

    NASA Astrophysics Data System (ADS)

    Dankert, André; Dash, Saroj P.

    2017-07-01

    Two-dimensional (2D) crystals offer a unique platform due to their remarkable and contrasting spintronic properties, such as weak spin-orbit coupling (SOC) in graphene and strong SOC in molybdenum disulfide (MoS2). Here we combine graphene and MoS2 in a van der Waals heterostructure (vdWh) to demonstrate the electric gate control of the spin current and spin lifetime at room temperature. By performing non-local spin valve and Hanle measurements, we unambiguously prove the gate tunability of the spin current and spin lifetime in graphene/MoS2 vdWhs at 300 K. This unprecedented control over the spin parameters by orders of magnitude stems from the gate tuning of the Schottky barrier at the MoS2/graphene interface and MoS2 channel conductivity leading to spin dephasing in high-SOC material. Our findings demonstrate an all-electrical spintronic device at room temperature with the creation, transport and control of the spin in 2D materials heterostructures, which can be key building blocks in future device architectures.

  7. Gold nanoparticle assemblies stabilized by bis(phthalocyaninato)lanthanide(III) complexes through van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Noda, Yuki; Noro, Shin-Ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi

    2014-01-01

    Gold nanoparticle assemblies possess diverse application potential, ranging from industrial nanotechnology to medical biotechnology. Because the structures and properties of assemblies are directly affected by the stabilization mechanism between the organic molecules serving as protecting ligands and the gold nanoparticle surface, it is crucial to find and investigate new stabilization mechanisms. Here, we report that π-conjugated phthalocyanine rings can serve as stabilizing ligands for gold nanoparticles. Bis(phthalocyaninato)lutetium(III) (LuPc2) or bis(phthalocyaninato)terbium(III) (TbPc2), even though complex, do not have specific binding units and stabilize gold nanoparticles through van der Waals interaction between parallel adsorbed phthalocyanine ligands and the gold nanoparticle surface. AC magnetic measurements and the electron-transport properties of the assemblies give direct evidence that the phthalocyanines are isolated from each other. Each nanoparticle shows weak electronic coupling despite the short internanoparticle distance (~1 nm), suggesting Efros-Shklovskii-type variable-range hopping and collective single-electron tunnelling behaviours.

  8. Low temperature tunneling transport in van der Waals contacted superconductor/semiconductor Schottky barriers

    NASA Astrophysics Data System (ADS)

    Li, Ang; Hebard, Arthur

    We present a comparative study over a large temperature range (2.5-300K) of Schottky barriers formed either by evaporation of normal metals (Au, Al) or by van der Waals contact of mechanically exfoliated under-doped high-Tc Bi-2212 flakes onto moderately doped n-type GaAs and p-type Si semiconductor substrates. Our modified barrier-inhomogeneity model applied to the thermionic emission equation gives a good description of the temperature evolution of barrier parameters, such as the zero-bias Schottky barrier height ΦSB0 (T) , the ideality factor η (T) and the flat band barrier height, as the temperature is lowered from high temperatures where thermionic emission dominates to lower temperatures where thermal field emission and field emission (direct tunneling) dominate. At low temperatures for all barriers studied, both ΦSB0 (T) and η-1 (T) are linear in temperature with zero intercepts. Direct tunneling is verified in the Bi-2212/n-GaAs barriers by the appearance of superconducting density of states curves along with an energy gap 2 Δ = 65 meV in good agreement with ARPES and scanning tunneling microscope results by other investigators. Work supported by NSF DMR #1305783.

  9. Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets

    NASA Astrophysics Data System (ADS)

    Liao, Yunlong; Cao, Wei; Connell, John W.; Chen, Zhongfang; Lin, Yi

    2016-05-01

    Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic imaging. In this article, transmission electron microscopy (TEM) observation of hexagonal Moiré patterns with unusually large micrometer-sized lateral areas (up to ~1 μm2) and periodicities (up to ~50 nm) from restacking of liquid exfoliated hexagonal boron nitride nanosheets (BNNSs) is reported. This observation was attributed to the long range crystallinity and the contaminant-free surfaces of these chemically inert nanosheets. Parallel-line-like Moiré fringes with similarly large periodicities were also observed. The simulations and experiments unambiguously revealed that the hexagonal patterns and the parallel fringes originated from the same rotationally mismatched vdW stacking of BNNSs and can be inter-converted by simply tilting the TEM specimen following designated directions. This finding may pave the way for further structural decoding of other 2D vdW superstructure systems with more complex Moiré images.

  10. Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials.

    PubMed

    Lozano, Ariel; Escribano, Bruno; Akhmatskaya, Elena; Carrasco, Javier

    2017-04-12

    The discovery of computationally driven materials requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One significant shortcoming is the inadequate treatment of weak van der Waals (vdW) interactions, which are crucial for layered materials. Here we assess the performance of various vdW-inclusive DFT approaches for predicting the structure and voltage of layered electroactive materials for Li-ion batteries, considering a set of 20 different compounds. We find that the so-called optB86b-vdW density functional improves the agreement with the experimental data, closely followed by the latest generation of dispersion correction methods. These approaches yield average relative errors for the structural parameters smaller than 3%. The average deviations for redox potentials are below 0.15 V. Looking ahead, this study identifies accurate methods for Li-ion vdW bound systems, providing enhanced predictive power to DFT-assisted design for developing new types of electroactive materials in general.

  11. A modified Wenzel model for water wetting on van der Waals layered materials with topographic surfaces.

    PubMed

    Zhao, Peng; Huang, Yongfeng; Shen, Yutian; Yang, Shuo; Chen, Lan; Wu, Kehui; Li, Hui; Meng, Sheng

    2017-03-02

    A modified Wenzel model is proposed for describing the wetting behavior of van der Waals layered materials with topographic surfaces, based on the measured linear relationship between water wetting and surface roughness for high quality Bi2Se3 thin films, synthesized using molecular beam epitaxy (MBE) in the optimized temperature window of 180-200 °C. The water contact angles are found to have apparent dependence on the nanoscale surface morphology, enabling film wettability as a new tool to quickly characterize the quality of atomically thin films. The water contact angle of the ideal Bi2Se3 surface is inferred to be ∼98.4°, indicating its intrinsic hydrophobic nature; however, the edge of the terrace on its surface is extremely hydrophilic, leading to easy hydrophobic/hydrophilic transitions. The atomistic mechanism is further revealed by first principles calculations. The regulated wettability is of great importance for electronic applications of Bi2Se3 and other two-dimensional materials with distinctive electronic structures.

  12. Simple way to apply nonlocal van der Waals functionals within all-electron methods

    NASA Astrophysics Data System (ADS)

    Tran, Fabien; Stelzl, Julia; Koller, David; Ruh, Thomas; Blaha, Peter

    2017-08-01

    The method based on fast Fourier transforms proposed by G. Román-Pérez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009), 10.1103/PhysRevLett.103.096102], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has significantly contributed to making the vdW functionals popular in solid-state physics. However, the Román-Pérez-Soler method relies on a plane-wave expansion of the electron density; therefore it cannot be applied readily to all-electron densities for which an unaffordable number of plane waves would be required for an accurate expansion. In this work, we present the results for the lattice constant and binding energy of solids that were obtained by applying a smoothing procedure to the all-electron density calculated with the linearized augmented plane-wave method. The smoothing procedure has the advantages of being very simple to implement, basis-set independent, and allowing the calculation of the potential. It is also shown that the results agree very well with those from the literature that were obtained with the projector augmented wave method.

  13. Interface thermal conductance of van der Waals monolayers on amorphous substrates.

    PubMed

    Correa, Gabriela C; Foss, Cameron J; Aksamija, Zlatan

    2017-03-01

    Heterostructures based on atomic monolayers are emerging as leading materials for future energy efficient and multifunctional electronics. Due to the single atom thickness of monolayers, their properties are strongly affected by interactions with the external environment. We develop a model for interface thermal conductance (ITC) in an atomic monolayer van der Waals bonded to a disordered substrate. Graphene on SiO2 is initially used in our model and contrasted against available experimental data; the model is then applied to monolayer molybdenum disulfide (MoS2) on SiO2 substrate. Our findings show the dominant carrier of heat in both graphene and MoS2 in the cross-plane direction is the flexural (ZA) phonon mode, owing to the large overlap between graphene ZA and substrate vibrational density of states. The rate of phonon transfer across the interface depends quadratically on the substrate coupling constant K a , but this interaction also causes a lifting of the lowest flexural phonon modes. As a result, ITC depends roughly linearly on the strength of the coupling between a monolayer and its substrate. We conclude that, in both graphene and MoS2 on SiO2, substrate adhesion plays a strong role in determining ITC, requiring further study of substrate coupling in TMDCs.

  14. Optoelectronic Properties of Van Der Waals Hybrid Structures: Fullerenes on Graphene Nanoribbons

    PubMed Central

    Correa, Julián David; Orellana, Pedro Alejandro; Pacheco, Mónica

    2017-01-01

    The search for new optical materials capable of absorbing light in the frequency range from visible to near infrared is of great importance for applications in optoelectronic devices. In this paper, we report a theoretical study of the electronic and optical properties of hybrid structures composed of fullerenes adsorbed on graphene and on graphene nanoribbons. The calculations are performed in the framework of the density functional theory including the van der Waals dispersive interactions. We found that the adsorption of the C60 fullerenes on a graphene layer does not modify its low energy states, but it has strong consequences for its optical spectrum, introducing new absorption peaks in the visible energy region. The optical absorption of fullerenes and graphene nanoribbon composites shows a strong dependence on photon polarization and geometrical characteristics of the hybrid systems, covering a broad range of energies. We show that an external electric field across the nanoribbon edges can be used to tune different optical transitions coming from nanoribbon–fullerene hybridized states, which yields a very rich electro-absorption spectrum for longitudinally polarized photons. We have carried out a qualitative analysis on the potential of these hybrids as possible donor-acceptor systems in photovoltaic cells. PMID:28336904

  15. An oscillation free shock-capturing method for compressible van der Waals supercritical fluid flows

    DOE PAGES

    Pantano, C.; Saurel, R.; Schmitt, T.

    2017-02-01

    Numerical solutions of the Euler equations using real gas equations of state (EOS) often exhibit serious inaccuracies. The focus here is the van der Waals EOS and its variants (often used in supercritical fluid computations). The problems are not related to a lack of convexity of the EOS since the EOS are considered in their domain of convexity at any mesh point and at any time. The difficulties appear as soon as a density discontinuity is present with the rest of the fluid in mechanical equilibrium and typically result in spurious pressure and velocity oscillations. This is reminiscent of well-knownmore » pressure oscillations occurring with ideal gas mixtures when a mass fraction discontinuity is present, which can be interpreted as a discontinuity in the EOS parameters. We are concerned with pressure oscillations that appear just for a single fluid each time a density discontinuity is present. As a result, the combination of density in a nonlinear fashion in the EOS with diffusion by the numerical method results in violation of mechanical equilibrium conditions which are not easy to eliminate, even under grid refinement.« less

  16. Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics

    DOE PAGES

    Zhong, Ding; Seyler, Kyle L.; Linpeng, Xiayu; ...

    2017-05-31

    The integration of magnetic material with semiconductors has been fertile ground for fundamental science as well as of great practical interest toward the seamless integration of information processing and storage. We create van der Waals heterostructures formed by an ultrathin ferromagnetic semiconductor CrI3 and a monolayer of WSe2. We observe unprecedented control of the spin and valley pseudospin in WSe2, where we detect a large magnetic exchange field of nearly 13 T and rapid switching of the WSe2 valley splitting and polarization via flipping of the CrI3 magnetization. The WSe2 photoluminescence intensity strongly depends on the relative alignment between photoexcitedmore » spins in WSe2 and the CrI3 magnetization, because of ultrafast spin-dependent charge hopping across the heterostructure interface. The photoluminescence detection of valley pseudospin provides a simple and sensitive method to probe the intriguing domain dynamics in the ultrathin magnet, as well as the rich spin interactions within the heterostructure.« less

  17. van der Waals Interactions in Hadron Resonance Gas: From Nuclear Matter to Lattice QCD

    NASA Astrophysics Data System (ADS)

    Vovchenko, Volodymyr; Gorenstein, Mark I.; Stoecker, Horst

    2017-05-01

    An extension of the ideal hadron resonance gas (HRG) model is constructed which includes the attractive and repulsive van der Waals (VDW) interactions between baryons. This VDW-HRG model yields the nuclear liquid-gas transition at low temperatures and high baryon densities. The VDW parameters a and b are fixed by the ground state properties of nuclear matter, and the temperature dependence of various thermodynamic observables at zero chemical potential are calculated within the VDW-HRG model. Compared to the ideal HRG model, the inclusion of VDW interactions between baryons leads to a qualitatively different behavior of second and higher moments of fluctuations of conserved charges, in particular in the so-called crossover region T ˜140 - 190 MeV . For many observables this behavior resembles closely the results obtained from lattice QCD simulations. This hadronic model also predicts nontrivial behavior of net-baryon fluctuations in the region of phase diagram probed by heavy-ion collision experiments. These results imply that VDW interactions play a crucial role in the thermodynamics of hadron gas. Thus, the commonly performed comparisons of the ideal HRG model with the lattice and heavy-ion data may lead to misconceptions and misleading conclusions.

  18. Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; Ambrosetti, Alberto; Tkatchenko, Alexandre

    2017-07-01

    Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxation). Here, we apply a fully self-consistent Tkatchenko-Scheffler vdW density functional to demonstrate that the weak vdW interactions can induce sizable charge rearrangements at hybrid metal/organic systems (HMOS). The complex vdW correlation potential smears out the interfacial electronic density, thereby reducing the charge transfer in HMOS, changes the interface work functions by up to 0.2 eV, and increases the interface dipole moment by up to 0.3 Debye. Our results suggest that vdW interactions should be considered as an additional control parameter in the design of hybrid interfaces with the desired electronic properties.

  19. Universal shape and pressure inside bubbles appearing in van der Waals heterostructures

    PubMed Central

    Khestanova, E.; Guinea, F.; Fumagalli, L.; Geim, A. K.; Grigorieva, I. V.

    2016-01-01

    Trapped substances between a two-dimensional (2D) crystal and an atomically flat substrate lead to the formation of bubbles. Their size, shape and internal pressure are determined by the competition between van der Waals attraction of the crystal to the substrate and the elastic energy needed to deform it, allowing to use bubbles to study elastic properties of 2D crystals and conditions of confinement. Using atomic force microscopy, we analysed a variety of bubbles formed by monolayers of graphene, boron nitride and MoS2. Their shapes are found to exhibit universal scaling, in agreement with our analysis based on the theory of elasticity of membranes. We also measured the hydrostatic pressure induced by the confinement, which was found to reach tens of MPa inside submicron bubbles. This agrees with our theory estimates and suggests that for even smaller, sub-10 nm bubbles the pressure can be close to 1 GPa and may modify properties of a trapped material. PMID:27557732

  20. Multifunctional tunneling devices based on graphene/h-BN/MoSe2 van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Cheng, Ruiqing; Wang, Feng; Yin, Lei; Xu, Kai; Ahmed Shifa, Tofik; Wen, Yao; Zhan, Xueying; Li, Jie; Jiang, Chao; Wang, Zhenxing; He, Jun

    2017-04-01

    The vertically stacked devices based on van der Waals heterostructures (vdWHs) of two-dimensional layered materials (2DLMs) have attracted considerable attention due to their superb properties. As a typical structure, graphene/hexagonal boron nitride (h-BN)/graphene vdWH has been proved possible to make tunneling devices. Compared with graphene, transition metal dichalcogenides possess intrinsic bandgap, leading to high performance of electronic devices. Here, tunneling devices based on graphene/h-BN/MoSe2 vdWHs are designed for multiple functions. On the one hand, the device shows a typical tunneling field-effect transistor behavior. A high on/off ratio of tunneling current (5 × 103) and an ultrahigh current rectification ratio (7 × 105) are achieved, which are attributed to relatively small electronic affinity of MoSe2 and optimized thickness of h-BN. On the other hand, the same structure also realizes 2D non-volatile memory with a high program/erase current ratio (>105), large memory window (˜150 V from ±90 V), and good retention characteristic. These results could enhance the fundamental understanding of tunneling behavior in vdWHs and contribute to the design of ultrathin rectifiers and memory based on 2DLMs.

  1. Electronic Properties of Polarizable Systems with Self-Consistent Interatomic van der Waals Density Functional

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; Distasio, Robert A., Jr.; Ambrosetti, Alberto; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre

    2015-03-01

    Ubiquitous long-range van der Waals (vdW) interactions play a fundamental role in the structure and stability of a wide range of systems. Within the DFT framework, the vdW energy represents a crucial, but tiny part of the total energy, hence its influence on the electronic density, n (r) , and electronic properties is typically assumed to be rather small. Here, we address this question via a fully self-consistent (SC) implementation of the interatomic Tkatchenko-Scheffler vdW functional and its extension to surfaces. Self-consistency leads to large changes in the binding energies and electrostatic moments of highly polarizable alkali metal dimers. For some metal surfaces, vdW interactions increase dipole moments and induce non-trivial charge rearrangements, leading to visible changes in the metal workfunctions. Similar behavior is observed for molecules adsorbed on metals. Our study reveals a non-trivial connection between electrostatics and long-range electron correlation effects.

  2. Self-Consistent Density Functional Including Long-Range van der Waals Interactions

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; Distasio, Robert A., Jr.; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre

    2013-03-01

    Van der Waals (vdW) interactions are significant for a wide variety of systems, from noble-gas dimers to organic/inorganic interfaces. The long-range vdW energy is a tiny fraction (0.001%) of the total energy, hence it is typically assumed not to change electronic properties. Although the vdW-DF functional includes the effect of vdW energy on electronic structure, the influence of ``true'' long-range vdW interactions is difficult to assess since a significant part of vdW-DF energy arises from short distances. Here, we present a self-consistent (SC) implementation of the long-range Tkatchenko-Scheffler (TS) functional, including its extension to surfaces. The analysis of self-consistency for rare-gas dimers allows us to reconcile two different views on vdW interactions: (i) Feynman's view that claims changes in the electron density and (ii) atoms separated by infinite barrier. In agreement with previous work, we find negligible contribution from self-consistency in the structure and stability of vdW-bound complexes. However, a closer look at organic/inorganic interfaces reveals notable modification of energy levels when using the SC-TS vdW density functional.

  3. Electronic Properties of Surfaces and Interfaces with Self-Consistent van der Waals Density Functional

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; Distasio, Robert A., Jr.; Car, Roberto; Tkatchenko, Alexandre; Scheffler, Matthias

    2014-03-01

    The long-range van der Waals (vdW) energy is only a small part of the total energy, hence it is typically assumed to have a minor influence on the electronic properties. Here, we address this question through a fully self-consistent (SC) implementation of the Tkatchenko-Scheffler (TS) density functional. The analysis of TS-vdWSC effects on electron density differences for atomic and molecular dimers reveals quantitative agreement with correlated densities obtained from ``gold standard'' coupled-cluster quantum-chemical calculations. In agreement with previous work, we find a very small overall contribution from self-consistency in the structure and stability of vdW-bound molecular complexes. However, TS-vdWSC (coupled with PBE functional) significantly affects electronic properties of coinage metal (111) surfaces, leading to an increase of up to 0.3 eV in the workfunction in agreement with experiments. Furthermore, vdW interactions visibly influence workfunctions in hybrid organic/metal interfaces, changing Pauli push-back and charge transfer contributions.

  4. Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions

    NASA Astrophysics Data System (ADS)

    Gobre, Vivekanand; Distasio, Robert A., Jr.; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre

    2013-03-01

    The dynamic polarizability measures the response to an applied time-dependent electric field, and its accurate determination is crucial for van der Waals (vdW) interactions and other response properties. First-principles calculations of polarizabilities in principle require a computationally expensive explicit treatment of many-electron excitations, and are only applicable in practice to systems with less than about 100 atoms. In this work, we present an efficient parameter-free approach for calculating accurate frequency dependent polarizabilities for molecules with thousands of atoms, as well as periodic materials. This is achieved by the synergistic coupling of the Tkatchenko-Scheffler method, which accurately treats short-range hybridization effects, with the self-consistent screening equation from classical electrodynamics. Using only the electron density and free atom reference, we obtain an accuracy of 7% for both static polarizabilities and vdW coefficients for an extensive database of gas-phase molecules and crystals. We analyze the interplay of hybridization and long-range electrostatic screening effects on the polarizability.

  5. Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional

    NASA Astrophysics Data System (ADS)

    Arabi, Alya A.

    2016-11-01

    Modelling dispersion interactions with traditional density functional theory (DFT) is a challenge that has been extensively addressed in the past decade. The exchange-dipole moment (XDM), among others, is a non-empirical add-on dispersion correction model in DFT. The functional PW86+PBE+XDM for exchange, correlation and dispersion, respectively, compromises an accurate functional for thermochemistry and for van der Waals (vdW) complexes at equilibrium and non-equilibrium geometries. To use this functional in optimizing vdW complexes, rather than computing single point energies, it is necessary to evaluate accurate forces. The purpose of this paper is to validate that, along the potential energy surface, the distance at which the energy is minimum is commensurate with the distance at which the forces vanish to zero. This test was validated for 10 rare gas diatomic molecules using various integration grids and different convergence criteria. It was found that the use of either convergence criterion, 10-6 or 10-8, in Gaussian09, does not affect the accuracy of computed optimal distances and binding energies. An ultra-fine grid needs to be used when computing accurate energies using generalized gradient approximation functionals. This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

  6. Tunable quasiparticle band gap in few-layer GaSe/graphene van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Ben Aziza, Zeineb; Pierucci, Debora; Henck, Hugo; Silly, Mathieu G.; David, Christophe; Yoon, Mina; Sirotti, Fausto; Xiao, Kai; Eddrief, Mahmoud; Girard, Jean-Christophe; Ouerghi, Abdelkarim

    2017-07-01

    Two-dimensional (2D) materials have recently been the focus of extensive research. By following a similar trend as graphene, other 2D materials, including transition metal dichalcogenides (M X2 ) and metal mono-chalcogenides (MX), show great potential for ultrathin nanoelectronic and optoelectronic devices. Despite the weak nature of interlayer forces in semiconducting MX materials, their electronic properties are highly dependent on the number of layers. Using scanning tunneling microscopy and spectroscopy, we demonstrate the tunability of the quasiparticle energy gap of few-layered gallium selenide (GaSe) directly grown on a bilayer graphene substrate by molecular beam epitaxy. Our results show that the band gap is about 3.50 ± 0.05 eV for single-tetralayer, 3.00 ±0.05 eV for bi-tetralayer, and 2.30 ±0.05 eV for tri-tetralayer GaSe. This band-gap evolution of GaSe, particularly the shift of the valence band with respect to the Fermi level, was confirmed by angle-resolved photoemission spectroscopy (ARPES) measurements and our theoretical calculations. Moreover, we observed a charge transfer in the GaSe/graphene van der Waals (vdW) heterostructure using ARPES. These findings demonstrate the high impact on the GaSe electronic band structure and electronic properties that can be obtained by the control of 2D materials layer thickness and the graphene induced doping.

  7. Effect of van der Waals corrections on DFT-computed metallic surface properties

    NASA Astrophysics Data System (ADS)

    Chiter, Fatah; Bac Nguyen, Van; Tarrat, Nathalie; Benoit, Magali; Tang, Hao; Lacaze-Dufaure, Corinne

    2016-04-01

    State-of-the-art van der Waals (vdW) corrected density functional theory (DFT) is routinely used to overcome the failure of standard DFT in the description of molecule/surface long range interactions. However, the systematic use of dispersion forces to model metallic surfaces could lead to less accurate results than the standard DFT and the effect of these corrections on the metal properties should be properly evaluated. In this framework, the behavior of two widely used vdW corrected DFT methods (DFT-D2 and vdW-DF/optB86b) has been evaluated on six metals, i.e. Al, Cu, Au, Ni, Co and Fe, with respect to standard GGA-DFT and experiments. Regarding bulk properties, general trends are found for the lattice parameter, cohesive energy and magnetic moment variations when the vdW correction is introduced. Surface energies, work functions and interlayer distances of closed packed surfaces, Al(111), Cu(111), Au(111) and magnetic Ni(111), Co(0001) and Fe(110), are also strongly affected by the dispersion forces. These modifications suggest a systematic verification of the surface properties when a dispersion correction is included.

  8. Vertical electron transport in van der Waals heterostructures with graphene layers

    SciTech Connect

    Ryzhii, V.; Otsuji, T.; Ryzhii, M.; Aleshkin, V. Ya.; Dubinov, A. A.; Mitin, V.; Shur, M. S.

    2015-04-21

    We propose and analyze an analytical model for the self-consistent description of the vertical electron transport in van der Waals graphene-layer (GL) heterostructures with the GLs separated by the barriers layers. The top and bottom GLs serve as the structure emitter and collector. The vertical electron transport in such structures is associated with the propagation of the electrons thermionically emitted from GLs above the inter-GL barriers. The model under consideration describes the processes of the electron thermionic emission from and the electron capture to GLs. It accounts for the nonuniformity of the self-consistent electric field governed by the Poisson equation which accounts for the variation of the electron population in GLs. The model takes also under consideration the cooling of electrons in the emitter layer due to the Peltier effect. We find the spatial distributions of the electric field and potential with the high-electric-field domain near the emitter GL in the GL heterostructures with different numbers of GLs. Using the obtained spatial distributions of the electric field, we calculate the current-voltage characteristics. We demonstrate that the Peltier cooling of the two-dimensional electron gas in the emitter GL can strongly affect the current-voltage characteristics resulting in their saturation. The obtained results can be important for the optimization of the hot-electron bolometric terahertz detectors and different devices based on GL heterostructures.

  9. Chalcogenide-based van der Waals epitaxy: Interface conductivity of tellurium on Si(111)

    NASA Astrophysics Data System (ADS)

    Lüpke, Felix; Just, Sven; Bihlmayer, Gustav; Lanius, Martin; Luysberg, Martina; Doležal, Jiří; Neumann, Elmar; Cherepanov, Vasily; Ošt'ádal, Ivan; Mussler, Gregor; Grützmacher, Detlev; Voigtländer, Bert

    2017-07-01

    We present a combined experimental and theoretical analysis of a Te rich interface layer which represents a template for chalcogenide-based van der Waals epitaxy on Si(111). On a clean Si(111)-(1 ×1 ) surface, we find Te to form a Te/Si(111)-(1 ×1 ) reconstruction to saturate the substrate bonds. A problem arising is that such an interface layer can potentially be highly conductive, undermining the applicability of the on-top grown films in electric devices. We perform here a detailed structural analysis of the pristine Te termination and present direct measurements of its electrical conductivity by in situ distance-dependent four-probe measurements. The experimental results are analyzed with respect to density functional theory calculations and the implications of the interface termination with respect to the electrical conductivity of chalcogenide-based topological insulator thin films are discussed. In detail, we find a Te/Si(111)-(1 ×1 ) interface conductivity of σ2D Te=2.6 (5 ) ×10-7S /□ , which is small compared to the typical conductivity of topological surface states.

  10. Non-additivity of molecule-surface van der Waals potentials from force measurements.

    PubMed

    Wagner, Christian; Fournier, Norman; Ruiz, Victor G; Li, Chen; Müllen, Klaus; Rohlfing, Michael; Tkatchenko, Alexandre; Temirov, Ruslan; Tautz, F Stefan

    2014-11-26

    Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic level, they substantially influence molecular and biological systems due to their long range and system-size scaling. The difficulty to isolate and measure vdW forces on a single-molecule level causes our present understanding to be strongly theory based. Here we show measurements of the attractive potential between differently sized organic molecules and a metal surface using an atomic force microscope. Our choice of molecules and the large molecule-surface separation cause this attraction to be purely of vdW type. The experiment allows testing the asymptotic vdW force law and its validity range. We find a superlinear growth of the vdW attraction with molecular size, originating from the increased deconfinement of electrons in the molecules. Because such non-additive vdW contributions are not accounted for in most first-principles or empirical calculations, we suggest further development in that direction.

  11. Anisotropic Charge Distribution and Anisotropic van der Waals Radius Leading to Intriguing Anisotropic Noncovalent Interactions

    PubMed Central

    Kim, Hahn; Van Dung Doan; Cho, Woo Jong; Madhav, Miriyala Vijay; Kim, Kwang S.

    2014-01-01

    Although group (IV–VII) nonmetallic elements do not favor interacting with anionic species, there are counterexamples including the halogen bond. Such binding is known to be related to the charge deficiency because of the adjacent atom's electron withdrawing effect, which creates σ/π-holes at the bond-ends. However, a completely opposite behavior is exhibited by N2 and O2, which have electrostatically positive/negative character around cylindrical-bond-surface/bond-ends. Inspired by this, here we elucidate the unusual features and origin of the anisotropic noncovalent interactions in the ground and excited states of the 2nd and 3rd row elements belonging to groups IV–VII. The anisotropy in charge distributions and van der Waals radii of atoms in such molecular systems are scrutinized. This provides an understanding of their unusual molecular configuration, binding and recognition modes involved in new types of molecular assembling and engineering. This work would lead to the design of intriguing molecular systems exploiting anisotropic noncovalent interactions. PMID:25059645

  12. Interatomic potentials of the Hg-Kr Van der Waals molecule

    NASA Astrophysics Data System (ADS)

    Grycuk, T.; Czerwosz, E.

    1981-07-01

    The absorption spectrum of the Hg-Kr Van der Waals quasimolecule has been investigated in the spectral range from 250 to 1000 cm -1 about the center of the Hg 2537 Å line. The results of a careful analysis of this spectrum are presented, including the quasistatic line wings and satellites. Interatomic potentials for Hg-Kr in the ground electronic state 1o + as well as in the excited states 30 + and 31 have been deduced from the data. The ground state potential has been obtained by fitting the Maitland-Smith function to our experimental results and to some other data available in the literature. Its well depth is estimated to be 200 ± 20 cm -1. The potential curve of the 30 + excimer state for a wide range of separations has been obtained by means of the data inversion technique based on the quasistatic theory of line broadening. The well depth of this potential is found to be 430 ± 40 cm -1. A hypothesis concerning the origin of the blue satellites is proposed. The potential curve of the 31 state, determining the structure of the blue wing spectrum is also inferred.

  13. Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions.

    PubMed

    Venkataram, Prashanth S; Hermann, Jan; Tkatchenko, Alexandre; Rodriguez, Alejandro W

    2017-06-30

    We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density functional theory in the former with continuum descriptions of strongly shape-dependent electromagnetic fields in the latter, thus capturing many-body and multiple scattering effects to all orders. Such a theory is especially important when considering vdW interactions at mesoscopic scales, i.e., between molecules and structured surfaces with features on the scale of molecular sizes, in which case the finite sizes, complex shapes, and resulting nonlocal electronic excitations of molecules are strongly influenced by electromagnetic retardation and wave effects that depend crucially on the shapes of surrounding macroscopic bodies. We show that these effects together can modify vdW interaction energies and forces, as well as molecular shapes deformed by vdW interactions, by orders of magnitude compared to previous treatments based on Casimir-Polder, nonretarded, or pairwise approximations, which are valid only at macroscopically large or atomic-scale separations or in dilute insulating media, respectively.

  14. FDE-vdW: A van der Waals inclusive subsystem density-functional theory

    SciTech Connect

    Kevorkyants, Ruslan; Pavanello, Michele; Eshuis, Henk

    2014-07-28

    We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

  15. How to modify the van der Waals and Casimir forces without change of the dielectric permittivity.

    PubMed

    Klimchitskaya, G L; Mohideen, U; Mostepanenko, V M

    2012-10-24

    We propose a new experiment on the measurement of the Casimir force and its gradient between a Au-coated sphere and two different plates made of doped semiconductors. The concentrations of charge carriers in the plates are chosen slightly below and above the critical density at which the Mott-Anderson insulator-metal transition occurs. We calculate changes in the Casimir force and the Casimir pressure due to the insulator-metal transition using the standard Lifshitz theory and the phenomenological approach neglecting the contribution of free charge carriers in the dielectric permittivity of insulator materials (this approach was recently supported by the measurement data of several experiments). It is demonstrated that for the special selection of semiconductor materials (S- or Se-doped Si, B-doped diamond) the calculation results using the two theoretical approaches differ significantly and the predicted effects are easily detectable using the existing laboratory setups. In the case that the prediction of the phenomenological approach is confirmed, this would open opportunities to modify the van der Waals and Casimir forces with almost no change of room temperature dielectric permittivity.

  16. Long-Range Repulsion Between Spatially Confined van der Waals Dimers

    NASA Astrophysics Data System (ADS)

    Sadhukhan, Mainak; Tkatchenko, Alexandre

    2017-05-01

    It is an undisputed textbook fact that nonretarded van der Waals (vdW) interactions between isotropic dimers are attractive, regardless of the polarizability of the interacting systems or spatial dimensionality. The universality of vdW attraction is attributed to the dipolar coupling between fluctuating electron charge densities. Here, we demonstrate that the long-range interaction between spatially confined vdW dimers becomes repulsive when accounting for the full Coulomb interaction between charge fluctuations. Our analytic results are obtained by using the Coulomb potential as a perturbation over dipole-correlated states for two quantum harmonic oscillators embedded in spaces with reduced dimensionality; however, the long-range repulsion is expected to be a general phenomenon for spatially confined quantum systems. We suggest optical experiments to test our predictions, analyze their relevance in the context of intermolecular interactions in nanoscale environments, and rationalize the recent observation of anomalously strong screening of the lateral vdW interactions between aromatic hydrocarbons adsorbed on metal surfaces.

  17. van der Waals Interactions in Hadron Resonance Gas: From Nuclear Matter to Lattice QCD.

    PubMed

    Vovchenko, Volodymyr; Gorenstein, Mark I; Stoecker, Horst

    2017-05-05

    An extension of the ideal hadron resonance gas (HRG) model is constructed which includes the attractive and repulsive van der Waals (VDW) interactions between baryons. This VDW-HRG model yields the nuclear liquid-gas transition at low temperatures and high baryon densities. The VDW parameters a and b are fixed by the ground state properties of nuclear matter, and the temperature dependence of various thermodynamic observables at zero chemical potential are calculated within the VDW-HRG model. Compared to the ideal HRG model, the inclusion of VDW interactions between baryons leads to a qualitatively different behavior of second and higher moments of fluctuations of conserved charges, in particular in the so-called crossover region T∼140-190  MeV. For many observables this behavior resembles closely the results obtained from lattice QCD simulations. This hadronic model also predicts nontrivial behavior of net-baryon fluctuations in the region of phase diagram probed by heavy-ion collision experiments. These results imply that VDW interactions play a crucial role in the thermodynamics of hadron gas. Thus, the commonly performed comparisons of the ideal HRG model with the lattice and heavy-ion data may lead to misconceptions and misleading conclusions.

  18. Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional.

    PubMed

    Arabi, Alya A

    2016-11-13

    Modelling dispersion interactions with traditional density functional theory (DFT) is a challenge that has been extensively addressed in the past decade. The exchange-dipole moment (XDM), among others, is a non-empirical add-on dispersion correction model in DFT. The functional PW86+PBE+XDM for exchange, correlation and dispersion, respectively, compromises an accurate functional for thermochemistry and for van der Waals (vdW) complexes at equilibrium and non-equilibrium geometries. To use this functional in optimizing vdW complexes, rather than computing single point energies, it is necessary to evaluate accurate forces. The purpose of this paper is to validate that, along the potential energy surface, the distance at which the energy is minimum is commensurate with the distance at which the forces vanish to zero. This test was validated for 10 rare gas diatomic molecules using various integration grids and different convergence criteria. It was found that the use of either convergence criterion, 10(-6) or 10(-8), in Gaussian09, does not affect the accuracy of computed optimal distances and binding energies. An ultra-fine grid needs to be used when computing accurate energies using generalized gradient approximation functionals.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

  19. Effect of surface roughness on van der Waals and Casimir-Polder/Casimir attraction energies

    NASA Astrophysics Data System (ADS)

    Makeev, Maxim A.

    2017-09-01

    A theoretical model is devised to assess effects of surface roughness on dispersion interactions between macroscopic bodies, bounded by self-affine fractal surfaces and separated by a vacuum gap. The rough-surface profiles are described statistically by the saturation values of surface width and the correlation lengths; i.e., in terms of experimentally measurable quantities. The model devised takes into account the separation distance-dependent nature of dispersive interactions. The case of non-retarded van der Waals interactions, known to operate at smaller separation distances between the bodies, and that of retarded attractions, operative at larger separation length-scales, are treated separately in this work. Analytical formulae for the roughness corrections are deduced for the two aforementioned types of attractions. The model is employed to compute roughness corrections to interactions between an extended body, bounded by a self-affine surface, and: a) a point-like adherent; and b) a planar half-space. Furthermore, the roughness-induced corrections to dispersive interaction energies between half-spaces, both bounded by self-affine surfaces, are obtained under assumption that the corresponding surface profiles are not correlated. The predictions of the model are compared with some previously reported theoretical studies and available experimental data on the theme of dispersive adhesion between macroscopic bodies.

  20. Gold nanoparticle assemblies stabilized by bis(phthalocyaninato)lanthanide(III) complexes through van der Waals interactions

    PubMed Central

    Noda, Yuki; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi

    2014-01-01

    Gold nanoparticle assemblies possess diverse application potential, ranging from industrial nanotechnology to medical biotechnology. Because the structures and properties of assemblies are directly affected by the stabilization mechanism between the organic molecules serving as protecting ligands and the gold nanoparticle surface, it is crucial to find and investigate new stabilization mechanisms. Here, we report that π-conjugated phthalocyanine rings can serve as stabilizing ligands for gold nanoparticles. Bis(phthalocyaninato)lutetium(III) (LuPc2) or bis(phthalocyaninato)terbium(III) (TbPc2), even though complex, do not have specific binding units and stabilize gold nanoparticles through van der Waals interaction between parallel adsorbed phthalocyanine ligands and the gold nanoparticle surface. AC magnetic measurements and the electron-transport properties of the assemblies give direct evidence that the phthalocyanines are isolated from each other. Each nanoparticle shows weak electronic coupling despite the short internanoparticle distance (~1 nm), suggesting Efros–Shklovskii-type variable-range hopping and collective single-electron tunnelling behaviours. PMID:24441566

  1. Van der Waals forces and electron-electron interactions in two strained graphene layers

    NASA Astrophysics Data System (ADS)

    Sharma, Anand; Harnish, Peter; Sylvester, Alexander; Kotov, Valeri N.

    2014-03-01

    We evaluate the van der Waals (vdW) interaction energy at T=0 between two undoped graphene layers which are separated by a finite distance. Our study is carried out within the Random Phase Approximation and the interaction energy is obtained for variation in the strength of effective Coulomb interaction and anisotropy due to applied uniaxial strain. We consider the following three models for the anisotropic case: a) where one of the two layers is uniaxially strained, b) the two layers are strained in the same direction, and c) one of the layers is strained in the perpendicular direction. We find that for all the three models and any given value of the coupling, the vdW interaction energy increases with increasing anisotropy. The effect is most striking for the case when both the layers are strained in the parallel direction where we observe up to an order of magnitude increase in the strained graphene relative to the unstrained case. We also investigate the effect of intra-layer electron-electron interactions in the region of large separation between the strained graphene layers. We conclude that the many-body contributions to the correlation energy are non-negligible and the vdW interaction energy decreases as a function of increasing distance between the layers. Alexander Sylvester acknowledges financial assistance from the Research Experiences for Undergraduates (REU) Program of the National Science Foundation (NSF) focussing on complex materials.

  2. Towards Efficient and General Method for Many-Body van-der-Waals Interactions

    NASA Astrophysics Data System (ADS)

    Tkatchenko, Alexandre

    2012-02-01

    Van der Waals interactions are intrinsically many-body phenomena, arising from collective electron fluctuations in a given material. Adiabatic connection fluctuation-dissipation theorem (ACFDT) allows to compute the many-body vdW interactions accurately. However, the ACFDT computational cost is prohibitive for real materials, even when the random-phase approximation is employed for the response function. We show how the problem of computing the long-range many-body vdW energy for real systems can be solved efficiently by mapping the system (molecule or condensed matter) onto a collection of quantum harmonic oscillators. Currently, our method, which couples density-functional theory with the many-body dispersion energy (DFT+MBD), is developed for non-metallic system [A. Tkatchenko, R. A. DiStasio Jr., R. Car, M. Scheffler, submitted]. The DFT+MBD method includes the hybridization effects by using the Tkatchenko-Scheffler approach [PRL 102, 073005 (2009)], the long-range Coulomb screening through classical electrodynamics [B. U. Felderhof, Physica 29, 1569 (1974)], and the many-body vdW energy from the coupled-fluctuating dipole model [M. W. Cole et al., Mol. Simul. 35, 849 (2009)]. The successes of the DFT+MBD approach and the many challenges that lie ahead will be discussed.

  3. Mg (OH) 2-WS2 van der Waals heterobilayer: Electric field tunable band-gap crossover

    NASA Astrophysics Data System (ADS)

    Yagmurcukardes, M.; Torun, E.; Senger, R. T.; Peeters, F. M.; Sahin, H.

    2016-11-01

    Magnesium hydroxide [Mg (OH) 2] has a layered brucitelike structure in its bulk form and was recently isolated as a new member of two-dimensional monolayer materials. We investigated the electronic and optical properties of monolayer crystals of Mg (OH) 2 and WS2 and their possible heterobilayer structure by means of first-principles calculations. It was found that both monolayers of Mg (OH) 2 and WS2 are direct-gap semiconductors and these two monolayers form a typical van der Waals heterostructure with a weak interlayer interaction and a type-II band alignment with a staggered gap that spatially separates electrons and holes. We also showed that an out-of-plane electric field induces a transition from a staggered to a straddling-type heterojunction. Moreover, by solving the Bethe-Salpeter equation on top of single-shot G0W0 calculations, we show that the low-energy spectrum of the heterobilayer is dominated by the intralyer excitons of the WS2 monolayer. Because of the staggered interfacial gap and the field-tunable energy-band structure, the Mg (OH) 2-WS2 heterobilayer can become an important candidate for various optoelectronic device applications in nanoscale.

  4. Screened van der Waals correction to density functional theory for solids

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Zheng, Fan; Gebhardt, Julian; Perdew, John P.; Rappe, Andrew M.

    2017-07-01

    Lattice constant and cohesive energy are basic properties in the design of materials and devices. However, due to neglect of long-range van der Waals (vdW) interactions, density functional approximations (DFAs) often yield unusually large errors for ionic solids and heavy metals. Here, we propose a model for the dynamically screened vdW correction, including the leading order as well as higher-order contributions. The striking feature of this model is that important screening effects and higher-order contributions are properly considered and that its contribution to the short-range part is removed by a novel damping function for the avoidance of double counting. As a result, the model dramatically reduces the error of the DFA-GGA in lattice constant and cohesive energy. We also find that the three-body interactions are small, due to the screening effects. These observations greatly improve our fundamental understanding of vdW interactions and enhance the applicability of efficient semilocal DFAs.

  5. A van der Waals pn heterojunction with organic/inorganic semiconductors

    SciTech Connect

    He, Daowei; Yang, Ziyi; Wu, Bing; Xu, Bingchen; Zhang, Yuhan; Li, Yun; Shi, Yi E-mail: xrwang@nju.edu.cn; Wang, Xinran E-mail: xrwang@nju.edu.cn; Pan, Yiming; Wang, Baigeng; Nan, Haiyan; Luo, Xiaoguang; Ni, Zhenhua; Gu, Shuai; Zhu, Jia; Chai, Yang

    2015-11-02

    van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely limited to atomic crystals, and hybrid organic/inorganic structures are rarely explored. Here, we fabricate the hybrid 2D heterostructures with p-type dioctylbenzothienobenzothiophene (C{sub 8}-BTBT) and n-type MoS{sub 2}. We find that few-layer C{sub 8}-BTBT molecular crystals can be grown on monolayer MoS{sub 2} by vdW epitaxy, with pristine interface and controllable thickness down to monolayer. The operation of the C{sub 8}-BTBT/MoS{sub 2} vertical heterojunction devices is highly tunable by bias and gate voltages between three different regimes: interfacial recombination, tunneling, and blocking. The pn junction shows diode-like behavior with rectifying ratio up to 10{sup 5} at the room temperature. Our devices also exhibit photovoltaic responses with a power conversion efficiency of 0.31% and a photoresponsivity of 22 mA/W. With wide material combinations, such hybrid 2D structures will offer possibilities for opto-electronic devices that are not possible from individual constituents.

  6. Quantum-Confined Stark Effect of Individual Defects in a van der Waals Heterostructure.

    PubMed

    Chakraborty, Chitraleema; Goodfellow, Kenneth M; Dhara, Sajal; Yoshimura, Anthony; Meunier, Vincent; Vamivakas, A Nick

    2017-03-16

    The optical properties of atomically thin semiconductor materials have been widely studied because of the isolation of monolayer transition metal dichalcogenides (TMDCs). They have rich optoelectronic properties owing to their large direct bandgap, the interplay between the spin and the valley degree of freedom of charge carriers, and the recently discovered localized excitonic states giving rise to single photon emission. In this Letter, we study the quantum-confined Stark effect of these localized emitters present near the edges of monolayer tungsten diselenide (WSe2). By carefully designing sequences of metallic (graphene), insulating (hexagonal boron nitride), and semiconducting (WSe2) two-dimensional materials, we fabricate a van der Waals heterostructure field effect device with WSe2 hosting quantum emitters that is responsive to external static electric field applied to the device. A very efficient spectral tunability up to 21 meV is demonstrated. Further, evaluation of the spectral shift in the photoluminescence signal as a function of the applied voltage enables us to extract the polarizability volume (up to 2000 Å(3)) as well as information on the dipole moment of an individual emitter. The Stark shift can be further modulated on application of an external magnetic field, where we observe a flip in the sign of dipole moment possibly due to rearrangement of the position of electron and hole wave functions within the emitter.

  7. Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets

    PubMed Central

    Liao, Yunlong; Cao, Wei; Connell, John W.; Chen, Zhongfang; Lin, Yi

    2016-01-01

    Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic imaging. In this article, transmission electron microscopy (TEM) observation of hexagonal Moiré patterns with unusually large micrometer-sized lateral areas (up to ~1 μm2) and periodicities (up to ~50 nm) from restacking of liquid exfoliated hexagonal boron nitride nanosheets (BNNSs) is reported. This observation was attributed to the long range crystallinity and the contaminant-free surfaces of these chemically inert nanosheets. Parallel-line-like Moiré fringes with similarly large periodicities were also observed. The simulations and experiments unambiguously revealed that the hexagonal patterns and the parallel fringes originated from the same rotationally mismatched vdW stacking of BNNSs and can be inter-converted by simply tilting the TEM specimen following designated directions. This finding may pave the way for further structural decoding of other 2D vdW superstructure systems with more complex Moiré images. PMID:27188697

  8. A simplified Van der Waals-Platteeuw model of clathrate hydrates with multiple occupancy of cavities.

    PubMed

    Martín, Angel

    2010-07-29

    In clathrate hydrates formed by small guest molecules such as H(2) or He, hydrate cavities may be occupied by clusters of several guest molecules. Multiple occupancy of cavities is important for applications of clathrate hydrates as gas storage and transportation media due to the increase of storage capacity of the material associated with multiple occupancy. Computational approaches for clathrate hydrates with multiple occupancy such as Grand Canonical Monte Carlo (GCMC) simulations or van der Waals-Platteeuw (vdW-P) models with rigorous calculations of Langmuir adsorption constants are complex and require considerable computational effort. In this work, a simplified vdW-P model for clathrate hydrates with multiple occupancy is presented. In this model, it is assumed that guest molecules inside cavities form clusters in which molecules occupy fixed positions with respect to each other. For validation of this supposition, results obtained with this model have been compared with GCMC simulations of sII He and H(2) hydrates with multiple occupancy. Results of the simplified procedure presented in this work regarding the fractional occupancy of cavities by molecular clusters agree well with GCMC simulations. The simplified vdW-P model presented in this work requires a small computational effort, equivalent to calculations with the standard vdW-P model for hydrates with single occupancy.

  9. Unusual role of epilayer–substrate interactions in determining orientational relations in van der Waals epitaxy

    PubMed Central

    Liu, Lei; Siegel, David A.; Chen, Wei; Liu, Peizhi; Guo, Junjie; Duscher, Gerd; Zhao, Chong; Wang, Hao; Wang, Wenlong; Bai, Xuedong; McCarty, Kevin F.; Zhang, Zhenyu; Gu, Gong

    2014-01-01

    Using selected-area low-energy electron diffraction analysis, we showed strict orientational alignment of monolayer hexagonal boron nitride (h-BN) crystallites with Cu(100) surface lattices of Cu foil substrates during atmospheric pressure chemical vapor deposition. In sharp contrast, the graphene–Cu(100) system is well-known to assume a wide range of rotations despite graphene’s crystallographic similarity to h-BN. Our density functional theory calculations uncovered the origin of this surprising difference: The crystallite orientation is determined during nucleation by interactions between the cluster’s edges and the substrate. Unlike the weaker B– and N–Cu interactions, strong C–Cu interactions rearrange surface Cu atoms, resulting in the aligned geometry not being a distinct minimum in total energy. The discovery made in this specific case runs counter to the conventional wisdom that strong epilayer–substrate interactions enhance orientational alignment in epitaxy and sheds light on the factors that determine orientational relation in van der Waals epitaxy of 2D materials. PMID:25385622

  10. Fluctuations of the van der Waals attraction force between macroscopic bodies

    SciTech Connect

    Kogan, A. S.

    2003-01-01

    The tliccry of the fluctuations of the van der Waals (vdW) attractive force between macroscopic bodies is developed. A general equation for the spectral density of the fluctuating surface Maxwell stress (force per unit mea.) in va,cuurn nea,r the surface of a body is derived under the assumption that, inside the bodies, the random La.ngevin sources of the electric and magnetic fields (charges, polarizations, currents) are Gaussian. This spectral density of stress is an integral over frequencies of a sum of terms each of which is a product of Fourier amplitudes of two field components' correlation functions. For metallic bodies, the contribution of free electrons to the vdW force (at frequencies up to the frequency of electron scattering) is calculated. This contribution to the force and its noise grows with temperature. Application of noiseless voltage to two interacting metals across the vacuum gap between them generates an additional force noise. This additional noise is proportional to the volta.ge squared and to the spectral density of the random electric field at the frequency of noise measurement. The theoretical qualitative conclusions are in good agreement with experirncnts.

  11. Second osmotic virial coefficient from the two-component van der Waals equation of state.

    PubMed

    Widom, B; Underwood, Robin C

    2012-08-09

    The second osmotic virial coefficient is in principle obtained from the second-order term in the expansion of the osmotic pressure Π or solute activity z(2) in powers of the solute density ρ(2) at fixed solvent activity z(1) and temperature T. It is remarked that the second-order terms in the analogous expansions at fixed pressure p or at liquid-vapor coexistence instead of at fixed z(1) also provide measures of the effective, solvent-mediated solute-solute interactions, but these are different measures. It is shown here how the function z(2)(ρ(2), z(1), T) required to obtain the second osmotic virial coefficient B from an expansion in ρ(2) may be obtained from an equation of state of the form p = p(ρ(1), ρ(2), T) with ρ(1) the solvent density, and also how the analogous coefficient B' in the fixed-p expansion may be so obtained. The magnitude of the difference B - B' is often much smaller than that of B and B' separately, so B' is sometimes an acceptable approximation to B. That is not true of the analogous coefficient in the expansion at liquid-vapor coexistence. These calculations are illustrated with the van der Waals two-component equation of state and applied to solutions of propane in water as an example.

  12. Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets.

    PubMed

    Liao, Yunlong; Cao, Wei; Connell, John W; Chen, Zhongfang; Lin, Yi

    2016-05-18

    Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic imaging. In this article, transmission electron microscopy (TEM) observation of hexagonal Moiré patterns with unusually large micrometer-sized lateral areas (up to ~1 μm(2)) and periodicities (up to ~50 nm) from restacking of liquid exfoliated hexagonal boron nitride nanosheets (BNNSs) is reported. This observation was attributed to the long range crystallinity and the contaminant-free surfaces of these chemically inert nanosheets. Parallel-line-like Moiré fringes with similarly large periodicities were also observed. The simulations and experiments unambiguously revealed that the hexagonal patterns and the parallel fringes originated from the same rotationally mismatched vdW stacking of BNNSs and can be inter-converted by simply tilting the TEM specimen following designated directions. This finding may pave the way for further structural decoding of other 2D vdW superstructure systems with more complex Moiré images.

  13. Benchmark data base for accurate van der Waals interaction in inorganic fragments

    NASA Astrophysics Data System (ADS)

    Brndiar, Jan; Stich, Ivan

    2012-02-01

    A range of inorganic materials, such as Sb, As, P, S, Se are built from van der Waals (vdW) interacting units forming the crystals, which neither the standard DFT GGA description as well as cheap quantum chemistry methods, such as MP2, do not describe correctly. We use this data base, for which have performed ultra accurate CCSD(T) calculations in complete basis set limit, to test the alternative approximate theories, such as Grimme [1], Langreth-Lundqvist [2], and Tkachenko-Scheffler [3]. While none of these theories gives entirely correct description, Grimme consistently provides more accurate results than Langreth-Lundqvist, which tend to overestimate the distances and underestimate the interaction energies for this set of systems. Contrary Tkachenko-Scheffler appear to yield surprisingly accurate and computationally cheap and convenient description applicable also for systems with appreciable charge transfer. [4pt] [1] S. Grimme, J. Comp. Chem. 27, 1787 (2006) [0pt] [2] K. Lee, et al., Phys. Rev. B 82 081101 (R) (2010) [0pt] [3] Tkachenko and M. Scheffler Phys. Rev. Lett. 102 073005 (2009).

  14. CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies.

    PubMed

    Muttaqien, Fahdzi; Hamamoto, Yuji; Hamada, Ikutaro; Inagaki, Kouji; Shiozawa, Yuichiro; Mukai, Kozo; Koitaya, Takanori; Yoshimoto, Shinya; Yoshinobu, Jun; Morikawa, Yoshitada

    2017-09-07

    We investigated the adsorption of CO2 on the flat, stepped, and kinked copper surfaces from density functional theory calculations as well as the temperature programmed desorption and X-ray photoelectron spectroscopy. Several exchange-correlation functionals have been considered to characterize CO2 adsorption on the copper surfaces. We used the van der Waals density functionals (vdW-DFs), i.e., the original vdW-DF (vdW-DF1), optB86b-vdW, and rev-vdW-DF2, as well as the Perdew-Burke-Ernzerhof (PBE) with dispersion correction (PBE-D2). We have found that vdW-DF1 and rev-vdW-DF2 functionals slightly underestimate the adsorption energy, while PBE-D2 and optB86b-vdW functionals give better agreement with the experimental estimation for CO2 on Cu(111). The calculated CO2 adsorption energies on the flat, stepped, and kinked Cu surfaces are 20-27 kJ/mol, which are compatible with the general notion of physisorbed species on solid surfaces. Our results provide a useful insight into appropriate vdW functionals for further investigation of related CO2 activation on Cu surfaces such as methanol synthesis and higher alcohol production.

  15. van't Hoff-van der Waals osmotic pressure and energy transformers.

    PubMed

    Zener, C; Levenson, W

    1983-07-01

    We find the van't Hoff relations between osmotic pressure, freezing point depression, and boiling point elevation provide a clue on how, by using salt solutions, one may lower the cost of extracting power from low-grade heat sources. In particular, the ratio of 7 between the heat of evaporation and the heat of freezing of pure water suggests a chemical system that raises 7-fold the temperature difference between heat source and heat sink, while decreasing by the same factor the heat flux. Heat exchangers dominate the cost of heat engines operating upon low-grade heat. Their area for a fixed power output is inversely proportional to the available temperature differential. Herein lies the potential for a great cost reduction. We show that the simple van der Waals concept of a gas of hard elastic spheres suffices to understand the colligative properties of salt solutions, at least up to the concentration of the eutectic composition. This concept enables us to physically interpret the thermodynamic processes during the concentration of salt solutions by evaporation and during the mixing of ice and solid salt hydrates at their eutectic temperature. These are identical to the thermodynamic processes taking place during the isothermal compression and expansion of gases in pumps and in turbines.

  16. Stabilization of thin liquid films by repulsive van der Waals force.

    PubMed

    Li, Er Qiang; Vakarelski, Ivan U; Chan, Derek Y C; Thoroddsen, Sigurdur T

    2014-05-13

    Using high-speed video recording of bubble rise experiments, we study the stability of thin liquid films trapped between a rising bubble and a surfactant-free liquid-liquid meniscus interface. Using different combinations of nonpolar oils and water that are all immiscible, we investigate the extent to which film stability can be predicted by attractive and repulsive van der Waals (vdW) interactions that are indicated by the relative magnitude of the refractive indices of the liquid combinations, for example, water (refractive index, n = 1.33), perfluorohexane (n = 1.23), and tetradecane (n = 1.43). We show that, when the film-forming phase was oil (perfluorohexane or tetradecane), the stability of the film could always be predicted from the sign of the vdW interaction, with a repulsive vdW force resulting in a stable film and an attractive vdW force resulting in film rupture. However, if aqueous electrolyte is the film-forming bulk phase between the rising air bubble and the upper oil phase, the film always ruptured, even when a repulsive vdW interaction was predicted. We interpret these results as supporting the hypothesis that a short-ranged hydrophobic attraction determines the stability of the thin water film formed between an air phase and a nonpolar oil phase.

  17. Electrical gate control of spin current in van der Waals heterostructures at room temperature

    PubMed Central

    Dankert, André; Dash, Saroj P.

    2017-01-01

    Two-dimensional (2D) crystals offer a unique platform due to their remarkable and contrasting spintronic properties, such as weak spin–orbit coupling (SOC) in graphene and strong SOC in molybdenum disulfide (MoS2). Here we combine graphene and MoS2 in a van der Waals heterostructure (vdWh) to demonstrate the electric gate control of the spin current and spin lifetime at room temperature. By performing non-local spin valve and Hanle measurements, we unambiguously prove the gate tunability of the spin current and spin lifetime in graphene/MoS2 vdWhs at 300 K. This unprecedented control over the spin parameters by orders of magnitude stems from the gate tuning of the Schottky barrier at the MoS2/graphene interface and MoS2 channel conductivity leading to spin dephasing in high-SOC material. Our findings demonstrate an all-electrical spintronic device at room temperature with the creation, transport and control of the spin in 2D materials heterostructures, which can be key building blocks in future device architectures. PMID:28677673

  18. Electrical gate control of spin current in van der Waals heterostructures at room temperature.

    PubMed

    Dankert, André; Dash, Saroj P

    2017-07-05

    Two-dimensional (2D) crystals offer a unique platform due to their remarkable and contrasting spintronic properties, such as weak spin-orbit coupling (SOC) in graphene and strong SOC in molybdenum disulfide (MoS2). Here we combine graphene and MoS2 in a van der Waals heterostructure (vdWh) to demonstrate the electric gate control of the spin current and spin lifetime at room temperature. By performing non-local spin valve and Hanle measurements, we unambiguously prove the gate tunability of the spin current and spin lifetime in graphene/MoS2 vdWhs at 300 K. This unprecedented control over the spin parameters by orders of magnitude stems from the gate tuning of the Schottky barrier at the MoS2/graphene interface and MoS2 channel conductivity leading to spin dephasing in high-SOC material. Our findings demonstrate an all-electrical spintronic device at room temperature with the creation, transport and control of the spin in 2D materials heterostructures, which can be key building blocks in future device architectures.

  19. Optical Nanoimaging of Hyperbolic Surface Polaritons at the Edges of van der Waals Materials.

    PubMed

    Li, P; Dolado, I; Alfaro-Mozaz, F J; Nikitin, A Yu; Casanova, F; Hueso, L E; Vélez, S; Hillenbrand, R

    2017-01-11

    Hyperbolic polaritons in van der Waals (vdW) materials recently attract a lot of attention, owing to their strong electromagnetic field confinement, ultraslow group velocities, and long lifetimes. Typically, volume-confined hyperbolic polaritons (HPs) are studied. Here we show the first near-field optical images of hyperbolic surface polaritons (HSPs), which are confined and guided at the edges of thin flakes of a vdW material. To that end, we applied scattering-type scanning near-field optical microscopy (s-SNOM) for launching and real-space nanoimaging of hyperbolic surface phonon polariton modes on a hexagonal boron nitride (h-BN) flake. Our imaging data reveal that the fundamental HSP mode exhibits a stronger field confinement (shorter wavelength), smaller group velocities, and nearly identical lifetimes, as compared to the fundamental HP mode of the same h-BN flake. Our experimental data, corroborated by theory, establish a solid basis for future studies and applications of HPs and HSPs in vdW materials.

  20. The ArI2(ion-pair states) van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Baturo, V. V.; Cherepanov, I. N.; Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.

    2016-03-01

    The ArI2 (E0g+) van der Waals complexes have been observed and studied for the first time. Analysis of the luminescence excitation spectra as well as luminescence spectra themselves in the spectral ranges, where the I2 (E0g+→ B0u+, D0u+ → X0g+, β1g → A1u and D‧2g → A‧2u) transitions can occur, has been carried out. It has been shown that the I2(D → X, β → A and D‧ → A‧) luminescence is due to ArI2(E ← B) transitions with subsequent predissociation. We have determined the spectroscopic parameters of the ArI2(E,νE = 0-3) complexes. It has been shown that rate of vibrational predissociation is ∼10 times less than total rate of the ArI2(E,νE = 0-3) → Ar + I2(D, β, D‧) electronic predissociation.

  1. Recent developments and future directions in the growth of nanostructures by van der Waals epitaxy

    NASA Astrophysics Data System (ADS)

    Bakti Utama, Muhammad Iqbal; Zhang, Qing; Zhang, Jun; Yuan, Yanwen; Belarre, Francisco J.; Arbiol, Jordi; Xiong, Qihua

    2013-04-01

    Here we review the characteristics of ``van der Waals epitaxy'' (vdWE) as an alternative epitaxy mechanism that has been demonstrated as a viable method for circumventing the lattice matching requirements for epitaxial growth. Particular focus is given on the application of vdWE for nonplanar nanostructures. We highlight our works on the vdWE growth of nanowire arrays, tripods, and tetrapods from various semiconductors (ZnO, ZnTe, CdS, CdSe, CdSxSe1-x, CdTe, and PbS) on muscovite mica substrates, irrespective of the ensuing lattice mismatch. We then address the controllability of the synthesis and the growth mechanism of ZnO nanowires from catalyst-free vdWE in vapor transport growth. As exemplified herein with optical characterizations of ZnO and CdSe nanowires, we show that samples from vdWE may possess properties that are as excellent as those from conventional epitaxy. With our works, we aim to advocate vdWE as a prospective universal growth strategy for nonplanar epitaxial nanostructures.

  2. van der Waals forces and electron-electron interactions in two strained graphene layers

    NASA Astrophysics Data System (ADS)

    Sharma, Anand; Harnish, Peter; Sylvester, Alexander; Kotov, Valeri N.; Neto, A. H. Castro

    2014-06-01

    We evaluate the van der Waals (vdW) interaction energy at zero temperature between two undoped strained graphene layers separated by a finite distance. We consider the following three models for the anisotropic case: (a) where one of the two layers is uniaxially strained, (b) the two layers are strained in the same direction, and (c) one of the layers is strained in the perpendicular direction with respect to the other. We find that for all three models and given value of the electron-electron interaction coupling, the vdW interaction energy increases with increasing anisotropy. The effect is most striking for the case when both layers are strained in the same direction where we observe up to an order of magnitude increase in the strained relative to the unstrained case. We also investigate the effect of electron-electron interaction renormalization in the region of large separation between the strained graphene layers. We find that the many-body renormalization contributions to the correlation energy are non-negligible and the vdW interaction energy decreases as a function of increasing distance between the layers due to renormalization of the Fermi velocity, the anisotropy, and the effective interaction. Our analysis can be useful in designing graphene-based vdW heterostructures which, in recent times, has seen an upsurge in research activity.

  3. Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects.

    PubMed

    Rossi, Mariana; Fang, Wei; Michaelides, Angelos

    2015-11-05

    Biomolecules are complex systems stabilized by a delicate balance of weak interactions, making it important to assess all energetic contributions in an accurate manner. However, it is a priori unclear which contributions make more of an impact. Here, we examine stacked polyglutamine (polyQ) strands, a peptide repeat often found in amyloid aggregates. We investigate the role of hydrogen bond (HB) cooperativity, van der Waals (vdW) dispersion interactions, and quantum contributions to free energies, including anharmonicities through density functional theory and ab initio path integral simulations. Of these various factors, we find that the largest impact on structural stabilization comes from vdW interactions. HB cooperativity is the second largest contribution as the size of the stacked chain grows. Competing nuclear quantum effects make the net quantum contribution small but very sensitive to anharmonicities, vdW, and the number of HBs. Our results suggest that a reliable treatment of these systems can only be attained by considering all of these components.

  4. Zener Tunneling and Photoresponse of a WS2/Si van der Waals Heterojunction.

    PubMed

    Lan, Changyong; Li, Chun; Wang, Shuai; He, Tianying; Jiao, Tianpeng; Wei, Dapeng; Jing, Wenkui; Li, Luying; Liu, Yong

    2016-07-20

    Van der Waals heterostructures built from two-dimensional materials on a conventional semiconductor offer novel electronic and optoelectronic properties for next-generation information devices. Here we report that by simply stacking a vapor-phase-synthesized multilayer n-type WS2 film onto a p-type Si substrate, a high-responsivity Zener photodiode can be achieved. We find that above a small reverse threshold voltage of 0.5 V, the fabricated heterojunction exhibits Zener tunneling behavior which was confirmed by its negative temperature coefficient of the breakdown voltage. The WS2/Si heterojunction working in the Zener breakdown regime shows a stable and linear photoresponse, a broadband photoresponse ranging from 340 to 1100 nm with a maximum photoresponsivity of 5.7 A/W at 660 nm and a fast response speed of 670 μs. Such high performance can be attributed to the ultrathin depletion layer involved in the WS2/Si p-n junction, on which a strong electric field can be created even with a small reverse voltage and thereby enabling an efficient separation of the photogenerated electron-hole pairs.

  5. Reconfigurable van der Waals Heterostructured Devices with Metal-Insulator Transition.

    PubMed

    Heo, Jinseong; Jeong, Heejeong; Cho, Yeonchoo; Lee, Jaeho; Lee, Kiyoung; Nam, Seunggeol; Lee, Eun-Kyu; Lee, Sangyeob; Lee, Hyangsook; Hwang, Sungwoo; Park, Seongjun

    2016-11-09

    Atomically thin two-dimensional (2D) materials range from semimetallic graphene to insulating hexagonal boron nitride to semiconducting transition-metal dichalcogenides. Recently, metal-insulator-semiconductor field effect transistors built from these 2D elements were studied for flexible and transparent electronics. However, to induce ambipolar characteristics for alternative power-efficient circuitry, ion-gel gating is often employed for high capacitive coupling, limiting stable operation at ambient conditions. Here, we report reconfigurable MoTe2 optoelectronic transistors with all 2D components, where the device can be reconfigured by both drain and gate voltages. Eight different configurations for each fixed voltage are spatially resolved by scanning photocurrent microscopy. In addition, metal-insulator transitions are observed in both electron and hole carriers under 2 V due to strong Coulomb interaction in the system. Furthermore, the vertical tunneling photocurrent through multiple van der Waals layers between the gate and source contacts is measured. Our reconfigurable devices offer potential building blocks for system-on-a-chip optoelectronics.

  6. Single Defect Light-Emitting Diode in a van der Waals Heterostructure.

    PubMed

    Clark, Genevieve; Schaibley, John R; Ross, Jason; Taniguchi, Takashi; Watanabe, Kenji; Hendrickson, Joshua R; Mou, Shin; Yao, Wang; Xu, Xiaodong

    2016-06-08

    Single defects in monolayer WSe2 have been shown to be a new class of single photon emitters and have potential applications in quantum technologies. Whereas previous work relied on optical excitation of single defects in isolated WSe2 monolayers, in this work we demonstrate electrically driven single defect light emission by using both vertical and lateral van der Waals heterostructure devices. In both device geometries, we use few layer graphene as the source and drain and hexagonal boron nitride as the dielectric spacer layers for engineered tunneling contacts. In addition, the lateral devices utilize a split back gate design to realize an electrostatically defined p-i-n junction. At low current densities and low temperatures (∼5 K), we observe narrow spectral lines in the electroluminescence (EL) whose properties are consistent with optically excited defect bound excitons. We show that the emission originates from spatially localized regions of the sample, and the EL spectrum from single defects has a doublet with the characteristic exchange splitting and linearly polarized selection rules. All are consistent with previously reported single photon-emitters in optical measurements. Our results pave the way for on-chip and electrically driven single photon sources in two-dimensional semiconductors for quantum technology applications.

  7. How van der Waals interactions determine the unique properties of water.

    PubMed

    Morawietz, Tobias; Singraber, Andreas; Dellago, Christoph; Behler, Jörg

    2016-07-26

    Whereas the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of liquid water and ice. This insight was derived from ab initio computer simulations, which provide an unbiased description of water at the atomic level and yield information on the underlying molecular forces. However, the high computational cost of such simulations prevents the systematic investigation of the influence of vdW forces on the thermodynamic anomalies of water. Here, we develop efficient ab initio-quality neural network potentials and use them to demonstrate that vdW interactions are crucial for the formation of water's density maximum and its negative volume of melting. Both phenomena can be explained by the flexibility of the HB network, which is the result of a delicate balance of weak vdW forces, causing, e.g., a pronounced expansion of the second solvation shell upon cooling that induces the density maximum.

  8. Unusual Exciton-Phonon Interactions at van der Waals Engineered Interfaces.

    PubMed

    Chow, Colin M; Yu, Hongyi; Jones, Aaron M; Yan, Jiaqiang; Mandrus, David G; Taniguchi, Takashi; Watanabe, Kenji; Yao, Wang; Xu, Xiaodong

    2017-02-08

    Raman scattering is a ubiquitous phenomenon in light-matter interactions, which reveals a material's electronic, structural, and thermal properties. Controlling this process would enable new ways of studying and manipulating fundamental material properties. Here, we report a novel Raman scattering process at the interface between different van der Waals (vdW) materials as well as between a monolayer semiconductor and 3D crystalline substrates. We find that interfacing a WSe2 monolayer with materials such as SiO2, sapphire, and hexagonal boron nitride (hBN) enables Raman transitions with phonons that are either traditionally inactive or weak. This Raman scattering can be amplified by nearly 2 orders of magnitude when a foreign phonon mode is resonantly coupled to the A exciton in WSe2 directly or via an A1(') optical phonon from WSe2. We further showed that the interfacial Raman scattering is distinct between hBN-encapsulated and hBN-sandwiched WSe2 sample geometries. This cross-platform electron-phonon coupling, as well as the sensitivity of 2D excitons to their phononic environments, will prove important in the understanding and engineering of optoelectronic devices based on vdW heterostructures.

  9. Highly Efficient and Anomalous Charge Transfer in van der Waals Trilayer Semiconductors.

    PubMed

    Ceballos, Frank; Ju, Ming-Gang; Lane, Samuel D; Zeng, Xiao Cheng; Zhao, Hui

    2017-03-08

    Two-dimensional materials, such as graphene and monolayer transition metal dichalcogenides, allow the fabrication of multilayer structures without lattice matching restriction. A central issue in developing such artificial materials is to understand and control the interlayer electron transfer process, which plays a key role in harnessing their emergent properties. Recent photoluminescence and transient absorption measurements revealed that the electron transfer in heterobilayers occurs on ultrafast time scales. However, there is still a lack of fundamental understanding on how this process can be so efficient at van der Waals interfaces. Here we show evidence suggesting the coherent nature of such interlayer electron transfer. In a trilayer of MoS2-WS2-MoSe2, electrons excited in MoSe2 transfer to MoS2 in about one picosecond. Surprisingly, these electrons do not populate the middle WS2 layer during this process. Calculations showed the coherent nature of the charge transfer and reproduced the measured electron transfer time. The hole transfer from MoS2 to MoSe2 is also found to be efficient and ultrafast. The separation of electrons and holes extends their lifetimes to more than one nanosecond, suggesting potential applications of such multilayer structures in optoelectronics.

  10. Shaping van der Waals nanoribbons via torsional constraints: Scrolls, folds and supercoils

    PubMed Central

    Shahabi, Alireza; Wang, Hailong; Upmanyu, Moneesh

    2014-01-01

    Interplay between structure and function in atomically thin crystalline nanoribbons is sensitive to their conformations yet the ability to prescribe them is a formidable challenge. Here, we report a novel paradigm for controlled nucleation and growth of scrolled and folded shapes in finite-length nanoribbons. All-atom computations on graphene nanoribbons (GNRs) and experiments on macroscale magnetic thin films reveal that decreasing the end distance of torsionally constrained ribbons below their contour length leads to formation of these shapes. The energy partitioning between twisted and bent shapes is modified in favor of these densely packed soft conformations due to the non-local van der Waals interactions in these 2D crystals; they subvert the formation of supercoils that are seen in their natural counterparts such as DNA and filamentous proteins. The conformational phase diagram is in excellent agreement with theoretical predictions. The facile route can be readily extended for tailoring the soft conformations of crystalline nanoscale ribbons, and more general self-interacting filaments. PMID:25417759

  11. Flexible Multiferroic Bulk Heterojunction with Giant Magnetoelectric Coupling via van der Waals Epitaxy.

    PubMed

    Amrillah, Tahta; Bitla, Yugandhar; Shin, Kwangwoo; Yang, Tiannan; Hsieh, Ying-Hui; Chiou, Yu-You; Liu, Heng-Jui; Do, Thi Hien; Su, Dong; Chen, Yi-Chun; Jen, Shien-Uang; Chen, Long-Qing; Kim, Kee Hoon; Juang, Jenh-Yih; Chu, Ying-Hao

    2017-06-27

    Magnetoelectric nanocomposites have been a topic of intense research due to their profound potential in the applications of electronic devices based on spintronic technology. Nevertheless, in spite of significant progress made in the growth of high-quality nanocomposite thin films, the substrate clamping effect still remains a major hurdle in realizing the ultimate magnetoelectric coupling. To overcome this obstacle, an alternative strategy of fabricating a self-assembled ferroelectric-ferrimagnetic bulk heterojunction on a flexible muscovite via van der Waals epitaxy is adopted. In this study, we investigated the magnetoelectric coupling in a self-assembled BiFeO3 (BFO)-CoFe2O4 (CFO) bulk heterojunction epitaxially grown on a flexible muscovite substrate. The obtained heterojunction is composed of vertically aligned multiferroic BFO nanopillars embedded in a ferrimagnetic CFO matrix. Moreover, due to the weak interaction between the flexible substrate and bulk heterojunction, the interface is incoherent and, hence, the substrate clamping effect is greatly reduced. The phase-field simulation model also complements our results. The magnetic and electrical characterizations highlight the improvement in magnetoelectric coupling of the BFO-CFO bulk heterojunction. A magnetoelectric coupling coefficient of 74 mV/cm·Oe of this bulk heterojunction is larger than the magnetoelectric coefficient reported earlier on flexible substrates. Therefore, this study delivers a viable route of fabricating a remarkable magnetoelectric heterojunction and yet flexible electronic devices that are robust against extreme conditions with optimized performance.

  12. Hydrogen bond radii for the hydrogen halides and van der Waals radius of hydrogen

    NASA Astrophysics Data System (ADS)

    Mandal, Pankaj K.; Arunan, E.

    2001-03-01

    In this article, the effective size of hydrogen in the hydrogen halides forming hydrogen bonded complexes is estimated. The scheme proposed by Bhadane and Gadre [J. Chem. Phys. 107, 5625 (1997)] for estimating the size of hydrogen in HF is extended to the other hydrogen halides (HCl and HBr) and HCN. It is noted that the radius of H atom in HF, HCl, HBr, and HCN are, respectively, 0.55±0.07, 0.74±0.08, 0.80±0.11, and 0.93±0.07 Å. The radii found for HF, HCl, and HBr show a strong inverse correlation with the dipole moment of the HX. From this correlation the radius of H atom in HI is estimated to be 0.90±0.11 Å. By extrapolating to zero dipole moment, the van der Waals radius of H atom is determined to be 1.0±0.1 Å, reasonably close to the value proposed by Pauling, 1.2 Å.

  13. Limiting temperature of pion gas with the van der Waals equation of state

    NASA Astrophysics Data System (ADS)

    Poberezhnyuk, R. V.; Vovchenko, V.; Anchishkin, D. V.; Gorenstein, M. I.

    2016-09-01

    The grand canonical ensemble formulation of the van der Waals equation of state that includes the effects of Bose statistics is applied to the equilibrium system of interacting pions. If the attractive interaction between pions is large enough, a limiting temperature T 0 emerges, i.e., no thermodynamical equilibrium is possible at T\\gt {T}0. The system pressure p, particle number density n, and energy density ε remain finite at T={T}0, whereas for T near T 0 both the specific heat C={{d}}\\varepsilon /{{d}}T and the scaled variance of particle number fluctuations ω [N] are proportional to {({T}0-T)}-1/2 and, thus, go to infinity at T\\to {T}0. The limiting temperature also corresponds to the softest point of the equation of state, i.e., the speed of sound squared {c}s2={{d}}p/{{d}}\\varepsilon goes to zero as {({T}0-T)}1/2. Very similar thermodynamical behavior takes place in the Hagedorn model for the special choice of a power, namely {m}-4, in the pre-exponential factor of the mass spectrum ρ (m).

  14. The role of van der Waals interactions in the adsorption of noble gases on metal surfaces.

    PubMed

    Chen, De-Li; Al-Saidi, W A; Johnson, J Karl

    2012-10-24

    Adsorption of noble gases on metal surfaces is determined by weak interactions. We applied two versions of the nonlocal van der Waals density functional (vdW-DF) to compute adsorption energies of Ar, Kr, and Xe on Pt(111), Pd(111), Cu(111), and Cu(110) metal surfaces. We compared our results with data obtained using other density functional approaches, including the semiempirical vdW-corrected DFT-D2. The vdW-DF results show considerable improvements in the description of adsorption energies and equilibrium distances over other DFT based methods, giving good agreement with experiments. We also calculated perpendicular vibrational energies for noble gases on the metal surfaces using vdW-DF data and found excellent agreement with available experimental results. Our vdW-DF calculations show that adsorption of noble gases on low-coordination sites is energetically favored over high-coordination sites, but only by a few meV. Analysis of the two-dimensional potential energy surface shows that the high-coordination sites are local maxima on the two-dimensional potential energy surface and therefore unlikely to be observed in experiments; this provides an explanation of the experimental observations. The DFT-D2 approach with the standard parameterization was found to overestimate the dispersion interactions, and to give the wrong adsorption site preference for four of the nine systems we studied.

  15. van der Waals dispersion power laws for cleavage, exfoliation, and stretching in multiscale, layered systems

    NASA Astrophysics Data System (ADS)

    Gould, Tim; Gray, Evan; Dobson, John F.

    2009-03-01

    Layered and nanotubular systems that are metallic or graphitic are known to exhibit unusual dispersive van der Waals (vdW) power laws under some circumstances. In this Brief Report we investigate the vdW power laws of bulk and finite layered systems and their interactions with other layered systems and atoms in the electromagnetically nonretarded case. The investigation reveals substantial difference between “cleavage” and “exfoliation” of graphite and metals where cleavage obeys a C2D-2 vdW power law while exfoliation obeys a C3log(D/D0)D-3 law for graphitics and a C5/2D-5/2 law for layered metals. This leads to questions of relevance in the interpretation of experimental results for these systems which have previously assumed more trivial differences. Furthermore we gather further insight into the effect of scale on the vdW power laws of systems that simultaneously exhibit macroscopic and nanoscopic dimensions. We show that, for metallic and graphitic layered systems, the known “unusual” power laws can be reduced to standard or near standard power laws when the effective scale of one or more dimension is changed. This allows better identification of the systems for which the commonly employed “sum of C6D-6 ” type vdW methods might be valid such as layered bulk to layered bulk and layered bulk to atom.

  16. Unusual exciton–phonon interactions at van der Waals engineered interfaces

    DOE PAGES

    Chow, Colin M.; Yu, Hongyi; Jones, Aaron M.; ...

    2017-01-13

    Raman scattering is a ubiquitous phenomenon in light–matter interactions, which reveals a material’s electronic, structural, and thermal properties. Controlling this process would enable new ways of studying and manipulating fundamental material properties. Here, we report a novel Raman scattering process at the interface between different van der Waals (vdW) materials as well as between a monolayer semiconductor and 3D crystalline substrates. We find that interfacing a WSe2 monolayer with materials such as SiO2, sapphire, and hexagonal boron nitride (hBN) enables Raman transitions with phonons that are either traditionally inactive or weak. This Raman scattering can be amplified by nearly 2more » orders of magnitude when a foreign phonon mode is resonantly coupled to the A exciton in WSe2 directly or via an A1' optical phonon from WSe2. We further showed that the interfacial Raman scattering is distinct between hBN-encapsulated and hBN-sandwiched WSe2 sample geometries. Finally, this cross-platform electron–phonon coupling, as well as the sensitivity of 2D excitons to their phononic environments, will prove important in the understanding and engineering of optoelectronic devices based on vdW heterostructures.« less

  17. Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

    NASA Astrophysics Data System (ADS)

    Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.; Sun, Jianwei

    2016-10-01

    A "best-of-both-worlds" van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov-van Voorhis nonlocal correlation functional. The resultant SCAN +r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.

  18. Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions

    NASA Astrophysics Data System (ADS)

    Venkataram, Prashanth S.; Hermann, Jan; Tkatchenko, Alexandre; Rodriguez, Alejandro W.

    2017-06-01

    We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density functional theory in the former with continuum descriptions of strongly shape-dependent electromagnetic fields in the latter, thus capturing many-body and multiple scattering effects to all orders. Such a theory is especially important when considering vdW interactions at mesoscopic scales, i.e., between molecules and structured surfaces with features on the scale of molecular sizes, in which case the finite sizes, complex shapes, and resulting nonlocal electronic excitations of molecules are strongly influenced by electromagnetic retardation and wave effects that depend crucially on the shapes of surrounding macroscopic bodies. We show that these effects together can modify vdW interaction energies and forces, as well as molecular shapes deformed by vdW interactions, by orders of magnitude compared to previous treatments based on Casimir-Polder, nonretarded, or pairwise approximations, which are valid only at macroscopically large or atomic-scale separations or in dilute insulating media, respectively.

  19. FDE-vdW: A van der Waals inclusive subsystem density-functional theory

    NASA Astrophysics Data System (ADS)

    Kevorkyants, Ruslan; Eshuis, Henk; Pavanello, Michele

    2014-07-01

    We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation-dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

  20. FDE-vdW: A van der Waals inclusive subsystem density-functional theory.

    PubMed

    Kevorkyants, Ruslan; Eshuis, Henk; Pavanello, Michele

    2014-07-28

    We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation-dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

  1. Surface instability of an imperfectly bonded thin elastic film under surface van der Waals forces

    NASA Astrophysics Data System (ADS)

    Wang, Xu; Jing, Rong

    2017-02-01

    This paper studies surface instability of a thin elastic film imperfectly bonded to a rigid substrate interacting with a rigid contactor through van der Waals forces under plane strain conditions. The film-substrate interface is modeled as a linear spring with vanishing thickness described in terms of the normal and tangential interface parameters. Depending on the ratio of the two imperfect interface parameters, the critical value of the Poisson's ratio for the occurrence of surface wrinkling in the absence of surface energy can be greater than, equal to, or smaller than 0.25, which is the critical Poisson's ratio for a perfect film-substrate interface. The critical surface energy for the inhibition of the surface wrinkling is also obtained. Finally, we propose a very simple and effective method to study the surface instability of a multilayered elastic film with imperfect interfaces interacting with a rigid contactor or with another multilayered elastic film (or a multilayered simply supported plate) with imperfect interfaces.

  2. Tunneling Photocurrent Assisted by Interlayer Excitons in Staggered van der Waals Hetero-Bilayers.

    PubMed

    Luong, Dinh Hoa; Lee, Hyun Seok; Neupane, Guru Prakash; Roy, Shrawan; Ghimire, Ganesh; Lee, Jin Hee; Vu, Quoc An; Lee, Young Hee

    2017-09-01

    Vertically stacked van der Waals (vdW) heterostructures have been suggested as a robust platform for studying interfacial phenomena and related electric/optoelectronic devices. While the interlayer Coulomb interaction mediated by the vdW coupling has been extensively studied for carrier recombination processes in a diode transport, its correlation with the interlayer tunneling transport has not been elucidated. Here, a contrast is reported between tunneling and drift photocurrents tailored by the interlayer coupling strength in MoSe2 /MoS2 hetero-bilayers (HBs). The interfacial coupling modulated by thermal annealing is identified by the interlayer phonon coupling in Raman spectra and the emerging interlayer exciton peak in photoluminescence spectra. In strongly coupled HBs, positive photocurrents are observed owing to the inelastic band-to-band tunneling assisted by interlayer excitons that prevail over exciton recombinations. By contrast, weakly coupled HBs exhibit a negative photovoltaic diode behavior, manifested as a drift current without interlayer excitonic emissions. This study sheds light on tailoring the tunneling transport for numerous optoelectronic HB devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Spectroscopic studies of van der Waals bonding and interactions in microporous materials

    NASA Astrophysics Data System (ADS)

    Chabal, Yves

    2013-03-01

    Van der Waals interactions govern the interaction of gas phase molecules in microporous materials. New theoretical approaches, such as DF-vdW methods, have brought great insight into the results of vdW forces on the adsorption and diffusion properties of molecular guests. In this talk, we highlight the role of vibrational spectroscopies (infrared and Raman) in providing information that can directly test such theoretical approaches. Typically, vdW interactions lead to measurable shifts in molecular internal modes, which can be calculated. We also show that vdW interactions often lead to minor structural alteration or reconfiguration of the microporous hosts, which can clearly be observed by IR or Raman spectroscopy. Examples will be taken from molecular hydrogen storage and gas phase separation in Metal Organic Framework materials, which represent a versatile class of porous materials. For example, the origin of interesting ``gate opening'' phenomena in flexible MOFs, leading to highly selective adsorption, will be described. This work was supported by the Department of Energy, Basic Energy Sciences, division of Materials Sciences and Engineering (DOE grant No. DE-FG02-08ER46491).

  4. Van der Waals enhancement of optical atom potentials via resonant coupling to surface polaritons.

    PubMed

    Kerckhoff, Joseph; Mabuchi, Hideo

    2009-08-17

    Contemporary experiments in cavity quantum electrodynamics (cavity QED) with gas-phase neutral atoms rely increasingly on laser cooling and optical, magneto-optical or magnetostatic trapping methods to provide atomic localization with sub-micron uncertainty. Difficult to achieve in free space, this goal is further frustrated by atom-surface interactions if the desired atomic placement approaches within several hundred nanometers of a solid surface, as can be the case in setups incorporating monolithic dielectric optical resonators such as microspheres, microtoroids, microdisks or photonic crystal defect cavities. Typically in such scenarios, the smallest atom-surface separation at which the van der Waals interaction can be neglected is taken to be the optimal localization point for associated trapping schemes, but this sort of conservative strategy generally compromises the achievable cavity QED coupling strength. Here we suggest a new approach to the design of optical dipole traps for atom confinement near surfaces that exploits strong surface interactions, rather than avoiding them, and present the results of a numerical study based on (39)K atoms and indium tin oxide (ITO). Our theoretical framework points to the possibility of utilizing nanopatterning methods to engineer novel modifications of atom-surface interactions. (c) 2009 Optical Society of America

  5. Interface thermal conductance of van der Waals monolayers on amorphous substrates

    NASA Astrophysics Data System (ADS)

    Correa, Gabriela C.; Foss, Cameron J.; Aksamija, Zlatan

    2017-03-01

    Heterostructures based on atomic monolayers are emerging as leading materials for future energy efficient and multifunctional electronics. Due to the single atom thickness of monolayers, their properties are strongly affected by interactions with the external environment. We develop a model for interface thermal conductance (ITC) in an atomic monolayer van der Waals bonded to a disordered substrate. Graphene on SiO2 is initially used in our model and contrasted against available experimental data; the model is then applied to monolayer molybdenum disulfide (MoS2) on SiO2 substrate. Our findings show the dominant carrier of heat in both graphene and MoS2 in the cross-plane direction is the flexural (ZA) phonon mode, owing to the large overlap between graphene ZA and substrate vibrational density of states. The rate of phonon transfer across the interface depends quadratically on the substrate coupling constant K a , but this interaction also causes a lifting of the lowest flexural phonon modes. As a result, ITC depends roughly linearly on the strength of the coupling between a monolayer and its substrate. We conclude that, in both graphene and MoS2 on SiO2, substrate adhesion plays a strong role in determining ITC, requiring further study of substrate coupling in TMDCs.

  6. How van der Waals interactions determine the unique properties of water

    PubMed Central

    Morawietz, Tobias; Singraber, Andreas; Dellago, Christoph; Behler, Jörg

    2016-01-01

    Whereas the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of liquid water and ice. This insight was derived from ab initio computer simulations, which provide an unbiased description of water at the atomic level and yield information on the underlying molecular forces. However, the high computational cost of such simulations prevents the systematic investigation of the influence of vdW forces on the thermodynamic anomalies of water. Here, we develop efficient ab initio-quality neural network potentials and use them to demonstrate that vdW interactions are crucial for the formation of water’s density maximum and its negative volume of melting. Both phenomena can be explained by the flexibility of the HB network, which is the result of a delicate balance of weak vdW forces, causing, e.g., a pronounced expansion of the second solvation shell upon cooling that induces the density maximum. PMID:27402761

  7. Strong interlayer coupling in van der Waals heterostructures built from single-layer chalcogenides.

    PubMed

    Fang, Hui; Battaglia, Corsin; Carraro, Carlo; Nemsak, Slavomir; Ozdol, Burak; Kang, Jeong Seuk; Bechtel, Hans A; Desai, Sujay B; Kronast, Florian; Unal, Ahmet A; Conti, Giuseppina; Conlon, Catherine; Palsson, Gunnar K; Martin, Michael C; Minor, Andrew M; Fadley, Charles S; Yablonovitch, Eli; Maboudian, Roya; Javey, Ali

    2014-04-29

    Semiconductor heterostructures are the fundamental platform for many important device applications such as lasers, light-emitting diodes, solar cells, and high-electron-mobility transistors. Analogous to traditional heterostructures, layered transition metal dichalcogenide heterostructures can be designed and built by assembling individual single layers into functional multilayer structures, but in principle with atomically sharp interfaces, no interdiffusion of atoms, digitally controlled layered components, and no lattice parameter constraints. Nonetheless, the optoelectronic behavior of this new type of van der Waals (vdW) semiconductor heterostructure is unknown at the single-layer limit. Specifically, it is experimentally unknown whether the optical transitions will be spatially direct or indirect in such hetero-bilayers. Here, we investigate artificial semiconductor heterostructures built from single-layer WSe2 and MoS2. We observe a large Stokes-like shift of ∼ 100 meV between the photoluminescence peak and the lowest absorption peak that is consistent with a type II band alignment having spatially direct absorption but spatially indirect emission. Notably, the photoluminescence intensity of this spatially indirect transition is strong, suggesting strong interlayer coupling of charge carriers. This coupling at the hetero-interface can be readily tuned by inserting dielectric layers into the vdW gap, consisting of hexagonal BN. Consequently, the generic nature of this interlayer coupling provides a new degree of freedom in band engineering and is expected to yield a new family of semiconductor heterostructures having tunable optoelectronic properties with customized composite layers.

  8. Role of van der Waals interactions for the intrinsic stability of polyalanine helices

    NASA Astrophysics Data System (ADS)

    Tkatchenko, Alexandre; Blum, Volker; Ireta, Joel; Scheffler, Matthias

    2009-03-01

    The helical motif is an ubiquitous conformation adopted by aminoacid residues in a protein structure and helix formation is the simplest example of the protein folding process. How stable is the folded peptide helix in comparison to a random coil structure? What are the interactions responsible for stabilizing the helical conformation? Answering these questions has thus a direct implication for understanding protein folding. In this work we use density functional theory (DFT) augmented with a non-empirical correction for van der Waals (vdW) forces to study the stability of alanine polypeptide helices in vacuo. We find a large stabilization of the native helical forms when vdW correction is used. It amounts to 121%, 157% and 83% on top of the Perdew-Burke-Ernzerhof (PBE) functional in the case of infinite α, π and 310 helices, respectively. Thus, the experimentally observed α helix is significantly stabilized by vdW forces both over the fully extended and the 310 conformations. Our findings also suggest an explanation to the remarkable stability of gas-phase alanine helices up to high temperatures [M. Kohtani et al. JACS 126, 7420 (2004)].

  9. van't Hoff-van der Waals osmotic pressure and energy transformers

    PubMed Central

    Zener, Clarence; Levenson, William

    1983-01-01

    We find the van't Hoff relations between osmotic pressure, freezing point depression, and boiling point elevation provide a clue on how, by using salt solutions, one may lower the cost of extracting power from low-grade heat sources. In particular, the ratio of 7 between the heat of evaporation and the heat of freezing of pure water suggests a chemical system that raises 7-fold the temperature difference between heat source and heat sink, while decreasing by the same factor the heat flux. Heat exchangers dominate the cost of heat engines operating upon low-grade heat. Their area for a fixed power output is inversely proportional to the available temperature differential. Herein lies the potential for a great cost reduction. We show that the simple van der Waals concept of a gas of hard elastic spheres suffices to understand the colligative properties of salt solutions, at least up to the concentration of the eutectic composition. This concept enables us to physically interpret the thermodynamic processes during the concentration of salt solutions by evaporation and during the mixing of ice and solid salt hydrates at their eutectic temperature. These are identical to the thermodynamic processes taking place during the isothermal compression and expansion of gases in pumps and in turbines. PMID:16593343

  10. Topological mosaics in moiré superlattices of van der Waals heterobilayers

    NASA Astrophysics Data System (ADS)

    Tong, Qingjun; Yu, Hongyi; Zhu, Qizhong; Wang, Yong; Xu, Xiaodong; Yao, Wang

    2017-04-01

    Van der Waals (vdW) heterostructures formed by two-dimensional atomic crystals provide a powerful approach towards designer condensed matter systems. Incommensurate heterobilayers with small twisting and/or lattice mismatch lead to the interesting concept of moiré superlattices, where the atomic registry is locally indistinguishable from commensurate bilayers but has local-to-local variation over long range. Here we show that such moiré superlattices can lead to periodic modulation of local topological order in vdW heterobilayers formed by two massive Dirac materials. By tuning the vdW heterojunction from normal to the inverted type-II regime via an interlayer bias, the commensurate heterobilayer can become a topological insulator (TI), depending on the interlayer hybridization controlled by the atomic registry between the vdW layers. This results in a mosaic pattern of TI regions and normal insulator (NI) regions in moiré superlattices, where topologically protected helical modes exist at the TI/NI phase boundaries. By using symmetry-based k .p and tight-binding models, we predict that this topological phenomenon can be present in inverted transition metal dichalcogenides heterobilayers. Our work points to a new means of realizing programmable and electrically switchable topological superstructures from two-dimensional arrays of TI nano-dots to one-dimensional arrays of TI nano-stripes.

  11. Size effects in aerosol particle interactions: the van der Waals potential and collision rates

    SciTech Connect

    Marlow, W H

    1980-01-01

    Three effects which are explicitly dependent on aerosol particle size are identified and discussed. They are focussed about the particle collision rate and how it relates to the properties of the gas, the particle, and the particle's interaction potential energy which play roles in particle-particle collision rates. By incorporating the conduction electronic free path effect for conductors into the frequency-dependent dielectric constants of silver and graphite, particle size effects in the Lifshitz-van der Waals potentials for identical pairs of 1 nm and 100 nm particles are evaluated. Water and tetradecane particle interaction potentials for the same size particles are also calculated to illustrate size effects due to the retardation of the interaction. These potentials are then used to calculate the enhancement of the particle collision rates above their values in the absence of any potential at various gas pressures. The roles of the interaction potential in collision among identical pairs of particles of differing compositions is also briefly discussed.

  12. Cavitation inception of a van der Waals fluid at a sack-wall obstacle

    NASA Astrophysics Data System (ADS)

    Kähler, G.; Bonelli, F.; Gonnella, G.; Lamura, A.

    2015-12-01

    Cavitation in a liquid moving past a constraint is numerically investigated by means of a free-energy lattice Boltzmann simulation based on the van der Waals equation of state. The fluid is streamed past an obstacle, and depending on the pressure drop between inlet and outlet, vapor formation underneath the corner of the sack-wall is observed. The circumstances of cavitation formation are investigated and it is found that the local bulk pressure and mean stress are insufficient to explain the phenomenon. Results obtained in this study strongly suggest that the viscous stress, interfacial contributions to the local pressure, and the Laplace pressure are relevant to the opening of a vapor cavity. This can be described by a generalization of Joseph's criterion that includes these contributions. A macroscopic investigation measuring mass flow rate behavior and discharge coefficient was also performed. As theoretically predicted, mass flow rate increases linearly with the square root of the pressure drop. However, when cavitation occurs, the mass flow growth rate is reduced and eventually it collapses into a choked flow state. In the cavitating regime, as theoretically predicted and experimentally verified, the discharge coefficient grows with the Nurick cavitation number.

  13. Unusually efficient photocurrent extraction in monolayer van der Waals heterostructure by tunnelling through discretized barriers

    PubMed Central

    Yu, Woo Jong; Vu, Quoc An; Oh, Hyemin; Nam, Hong Gi; Zhou, Hailong; Cha, Soonyoung; Kim, Joo-Youn; Carvalho, Alexandra; Jeong, Munseok; Choi, Hyunyong; Castro Neto, A. H.; Lee, Young Hee; Duan, Xiangfeng

    2016-01-01

    Two-dimensional layered transition-metal dichalcogenides have attracted considerable interest for their unique layer-number-dependent properties. In particular, vertical integration of these two-dimensional crystals to form van der Waals heterostructures can open up a new dimension for the design of functional electronic and optoelectronic devices. Here we report the layer-number-dependent photocurrent generation in graphene/MoS2/graphene heterostructures by creating a device with two distinct regions containing one-layer and seven-layer MoS2 to exclude other extrinsic factors. Photoresponse studies reveal that photoresponsivity in one-layer MoS2 is surprisingly higher than that in seven-layer MoS2 by seven times. Spectral-dependent studies further show that the internal quantum efficiency in one-layer MoS2 can reach a maximum of 65%, far higher than the 7% in seven-layer MoS2. Our theoretical modelling shows that asymmetric potential barriers in the top and bottom interfaces of the graphene/one-layer MoS2/graphene heterojunction enable asymmetric carrier tunnelling, to generate usually high photoresponsivity in one-layer MoS2 device. PMID:27827360

  14. Ab initio study of the Br(2P)-HBr van der Waals complex.

    PubMed

    Toboła, R; Chałasiński, G; Kłos, J; Szcześniak, M M

    2009-05-14

    This study reports an ab initio characterization of a prereactive van der Waals complex between an open-shell atom Br((2)P) and a closed shell molecule HBr. The three adiabatic potential surfaces 1 (2)A('), 2 (2)A('), and 1 (2)A("), which result from the splitting of degenerate P state of Br are obtained from coupled cluster calculations. The coupling between same-symmetry states is calculated by multireference configuration-interaction method. A transformation to a diabatic representation and inclusion of the spin-orbit coupling effects on the interactions are also discussed. Bound states are calculated using an adiabatic bender model. The global minimum on the lowest adiabatic potential surface corresponds to a T-shaped geometry and has a well depth of D(e)=762.5 cm(-1) at R(e)=3.22 A. A secondary minimum occurs for a hydrogen-bonded geometry with D(e)=445.3 cm(-1) at R(e)=4.24 A. Upon inclusion of spin-orbit coupling the hydrogen-bonded minimum remains at the same depth, but the T-shaped minimum washes out to less than half of its spin-free value. The lowest bound state is localized in the linear minimum. The spin-orbit coupling plays a very important role in shaping of the potential energy surfaces of Br-HBr.

  15. The HeI2(ion-pair states) van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Baturo, V. V.; Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.; Zhironkin, A. I.

    2016-10-01

    The T-shaped HeI2 (E0g+) van der Waals complexes populated in the HeI2(E,vE = 0-2,nE = 0 ← B,19,nB = 0 ← X,0,nX) excitation pathway have been studied. Analysis of the luminescence excitation spectra as well as the I2(E0g+ → B0u+, D0u + → X0g+, and D‧2g → A‧2u) luminescence spectra themselves has been carried out. It has been shown that the I2(D → X, and D‧ → A‧) luminescence is due to HeI2(E ← B) transitions with subsequent electronic predissociation. We have determined dissociation energies of the HeI2(E,vE = 0-2) complexes, vibrational populations of the E, D states and branching ratios of vibrational and electronic predissociations. One can suppose that luminescence of the HeI2(E,vE = 0,nE = 0) complexes occurs.

  16. Enthalpy, geometric volume and logarithmic correction to entropy for van der Waals black hole

    NASA Astrophysics Data System (ADS)

    Pradhan, Parthapratim

    2016-10-01

    If the negative cosmological constant is treated as a dynamical pressure and if the volume is its thermodynamically conjugate variable then the gravitational mass can be expressed as the total gravitational enthalpy rather than the energy. Under these circumtances, a new phenomenon emerges in the context of extended phase space thermodynamics. We examine here these features for the recently discovered van der Waals (VDW) black hole (BH) (Rajagopal A. et al., Phys. Lett. B, 737 (2014) 277) which is analogous to the VDW fluid. We show that the thermodynamic volume is greater than the naive geometric volume. We also show that the Smarr-Gibbs-Duhem relation is satisfied for this BH. Furthermore, by computing the thermal specific heat we find the local thermodynamic stability criterion for this BH. It has been observed that the BH does not possess any kind of second-order phase transition. This is an interesting feature of VDW BH by its own right. Moreover, we also derive the Cosmic-Censorship-Inequality for this class of BH. In addition finally, we compute the logarithmic correction to the entropy of this BH due to the quantum fluctuations around the thermal equilibrium.

  17. Vertical electron transport in van der Waals heterostructures with graphene layers

    NASA Astrophysics Data System (ADS)

    Ryzhii, V.; Otsuji, T.; Ryzhii, M.; Aleshkin, V. Ya.; Dubinov, A. A.; Mitin, V.; Shur, M. S.

    2015-04-01

    We propose and analyze an analytical model for the self-consistent description of the vertical electron transport in van der Waals graphene-layer (GL) heterostructures with the GLs separated by the barriers layers. The top and bottom GLs serve as the structure emitter and collector. The vertical electron transport in such structures is associated with the propagation of the electrons thermionically emitted from GLs above the inter-GL barriers. The model under consideration describes the processes of the electron thermionic emission from and the electron capture to GLs. It accounts for the nonuniformity of the self-consistent electric field governed by the Poisson equation which accounts for the variation of the electron population in GLs. The model takes also under consideration the cooling of electrons in the emitter layer due to the Peltier effect. We find the spatial distributions of the electric field and potential with the high-electric-field domain near the emitter GL in the GL heterostructures with different numbers of GLs. Using the obtained spatial distributions of the electric field, we calculate the current-voltage characteristics. We demonstrate that the Peltier cooling of the two-dimensional electron gas in the emitter GL can strongly affect the current-voltage characteristics resulting in their saturation. The obtained results can be important for the optimization of the hot-electron bolometric terahertz detectors and different devices based on GL heterostructures.

  18. CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies

    NASA Astrophysics Data System (ADS)

    Muttaqien, Fahdzi; Hamamoto, Yuji; Hamada, Ikutaro; Inagaki, Kouji; Shiozawa, Yuichiro; Mukai, Kozo; Koitaya, Takanori; Yoshimoto, Shinya; Yoshinobu, Jun; Morikawa, Yoshitada

    2017-09-01

    We investigated the adsorption of CO2 on the flat, stepped, and kinked copper surfaces from density functional theory calculations as well as the temperature programmed desorption and X-ray photoelectron spectroscopy. Several exchange-correlation functionals have been considered to characterize CO2 adsorption on the copper surfaces. We used the van der Waals density functionals (vdW-DFs), i.e., the original vdW-DF (vdW-DF1), optB86b-vdW, and rev-vdW-DF2, as well as the Perdew-Burke-Ernzerhof (PBE) with dispersion correction (PBE-D2). We have found that vdW-DF1 and rev-vdW-DF2 functionals slightly underestimate the adsorption energy, while PBE-D2 and optB86b-vdW functionals give better agreement with the experimental estimation for CO2 on Cu(111). The calculated CO2 adsorption energies on the flat, stepped, and kinked Cu surfaces are 20-27 kJ/mol, which are compatible with the general notion of physisorbed species on solid surfaces. Our results provide a useful insight into appropriate vdW functionals for further investigation of related CO2 activation on Cu surfaces such as methanol synthesis and higher alcohol production.

  19. Non-additivity of molecule-surface van der Waals potentials from force measurements

    PubMed Central

    Wagner, Christian; Fournier, Norman; Ruiz, Victor G.; Li, Chen; Müllen, Klaus; Rohlfing, Michael; Tkatchenko, Alexandre; Temirov, Ruslan; Tautz, F. Stefan

    2014-01-01

    Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic level, they substantially influence molecular and biological systems due to their long range and system-size scaling. The difficulty to isolate and measure vdW forces on a single-molecule level causes our present understanding to be strongly theory based. Here we show measurements of the attractive potential between differently sized organic molecules and a metal surface using an atomic force microscope. Our choice of molecules and the large molecule-surface separation cause this attraction to be purely of vdW type. The experiment allows testing the asymptotic vdW force law and its validity range. We find a superlinear growth of the vdW attraction with molecular size, originating from the increased deconfinement of electrons in the molecules. Because such non-additive vdW contributions are not accounted for in most first-principles or empirical calculations, we suggest further development in that direction. PMID:25424490

  20. Surface instability of orthotropic films under surface van der Waals forces

    NASA Astrophysics Data System (ADS)

    Wang, Xu; Li, Shuxiang

    2017-08-01

    We investigate the surface instability of an orthotropic thin elastic film interacting with another flat rigid body through van der Waals forces by means of linear stability analysis. In the obtained dispersion relation, the normalized interaction coefficient can be completely determined by the normalized wavenumber, the normalized surface energy and other two dimensionless material parameters characterizing the orthotropic elasticity of the film. The influence of these two material parameters and surface energy on the critical bifurcation mode and the critical interaction coefficient is probed in detail. The dispersion relation is also obtained for degenerate orthotropic films. An effective method based on transfer matrix is employed to derive the dispersion relations for a multilayered orthotropic elastic film interacting with a rigid contactor and interacting with another multilayered orthotropic elastic film, and also to obtain the critical interaction coefficient for a simply supported mono-layered orthotropic plate attracted by a rigid flat. Some interesting phenomena are observed for a bilayered orthotropic film, for two interacting mono-layered orthotropic films and for an orthotropic plate.