Long range dispersion interactions of the low lying states of Mg with H,He, Ne,Ar, Kr and Xe

The dispersion coefficients for the van der Waals interactions for the low lying states of magnesium (3s² ¹S ^e , 3s3p ³P ^o , 3s3p¹P ^o , 3s4s ³S ^e , 3s4s ¹S ^e , 3s3d ³D ^e and 3s3d ¹D ^e ) interacting with H, He, Ne, Ar, Kr and Xe are determined using sum rules of reduced matrix elements over pseudo-state representations of the atomic excitation spectra. The sets of transition matrix elements were taken from previous investigations of the van der Waals interactions of the Mg₂ dimer and an investigation of the van der Waals interaction for alkali atoms interacting with rare gases.     

Nonlocal shear deformable shell model for thermal postbuckling of axially compressed double-walled carbon nanotubes

An investigation is reported of the thermal buckling and postbuckling of axially compressed double-walled carbon nanotubes (CNTs) subjected to a uniform temperature rise. The double-walled carbon nanotube is modeled as a nonlocal shear deformable cylindrical shell, which contains small-scale effects and van der Waals interaction forces. The governing equations are based on higher order shear deformation shell theory with a von Kármán–Donnell-type of kinematic nonlinearity and include thermal effects. Temperature-dependent material properties, which come from molecular dynamics (MD) simulations, and an initial point defect, which is simulated as a dimple on the tube wall, are both taken into account. The small-scale parameter, e ₀ a, is estimated by matching the buckling temperature of CNTs observed from the MD simulation results with the numerical results obtained from the nonlocal shear deformable shell model. The numerical illustrations concern the thermal postbuckling response of perfect and imperfect, single- and double-walled CNTs with different values of compressive load ratio. The results show that buckling temperature and postbuckling behavior of nanotubes are very sensitive to the small-scale parameter. The results reveal that temperature-dependent material properties have a significant effect on the thermal postbuckling behavior of both single- and double-walled CNTs.     

热力耦合作用下双层碳纳米管的扭转屈曲

考虑碳纳米管周边弹性介质和层间范德瓦耳斯力的作用,利用连续介质力学的壳体理论,建立了热力耦合作用下碳纳米管屈曲问题的控制方程,给出了相应的临界屈曲扭矩的解析解.数值模拟结果表明,在低温和室温环境下,碳纳米管的临界屈曲载荷随着温度变化量的增加而提高;在高温环境下,碳纳米管的临界屈曲载荷随着温度变化量的增加而降低. 关键词： 碳纳米管 屈曲 热力耦合     

Bucky-corn: van der Waals composite of carbon nanotube coated by fullerenes

ABSTRACT

Can a C₆₀ layer cover a surface of single-wall carbon nanotube (SWCNT) forming an exohedral pure-carbon hybrid with only van der Waals interactions? The aim of the present paper is to address this question and to demonstrate that the fullerene shell layer in such a bucky-corn structure can be stable. Theoretical study of the structure, stability and electronic properties of bucky-corn hybrids is reported for the shell of C₆₀ and C₇₀ molecules on an individual SWCNT, C₆₀ dimers on an individual SWCNT as well as C₆₀ molecules on SWNT bundles. The geometry and total energies of the bucky-corn hybrids were calculated by the molecular dynamics method, while the density functional theory method was used to simulate the electronic band structures.     

Nonlinear structural mechanics based modeling of carbon nanotube deformation

A nonlinear structural mechanics based approach for modeling the structure and the deformation of single-wall and multiwall carbon nanotubes (CNTs) is presented. Individual tubes are modeled using shell finite elements, where a specific pairing of elastic properties and mechanical thickness of the tube wall is identified to enable successful modeling with shell theory. The effects of van der Waals forces are simulated with special interaction elements. This new CNT modeling approach is verified by comparison with molecular dynamics simulations and high-resolution micrographs available in the literature. The mechanics of wrinkling of multiwall CNTs are studied, demonstrating the role of the multiwalled shell structure and interwall van der Waals interactions in governing buckling and postbuckling behavior.     

Transient deformation regime in bending of single-walled carbon nanotubes

Pure bending of single-walled carbon nanotubes between (5,5) and (50,50) is studied using molecular dynamics based on the reactive bond order potential. Unlike smaller nanotubes, bending of (15,15) and larger ones exhibits an intermediate deformation in the transition between the buckled and fully kinked configurations. This transient bending regime is characterized by a gradual and controllable flattening of the nanotube cross section at the buckling site. Unbending of a kinked nanotube bypasses the transient bending regime, exhibiting a hysteresis due to van der Waals attraction between the tube walls at the kinked site.     

Deformation of adhering elastic tubes

Deformation of an elastic tube adhering onto a substrate due to van der Waals attractive force is investigated by means of numerical minimization and scaling theory. The onset of the deformation is determined by the critical value of , where is the bending constant, is the depth of the van der Waals potential, and N is the size of the tube. For a significantly deformed tube, we found a scaling behavior of the bending energy, which is explained within the shell theory.Received: 11 September 2003, Published online: 2 March 2004PACS: 68.35.-p Solid surfaces and solid-solid interfaces: Structure and energetics - 68.55.-a Thin film structure and morphology - 81.07.De Nanotubes     

Selective Reflection of Laser Radiation from Ultrathin Layers of Cesium Atomic Vapors Confined in a Nanocell

The effect of the van der Waals interaction of cesium atoms with the sapphire windows of a nanocell was experimentally investigated using the selective reflection process. The distance L between the windows varied in the range of 50–2000 nm and the nanocell was filled with the vapors of cesium atoms. For the Cs atoms (the transition 6S_1/2 → 6P_1/2), the C₃ coefficient of the van der Waals interaction with the sapphire windows of the nanocell is measured. It is shown that it is possible to determine the magnetic fields with the spatial resolution of 70 nm using the selective reflection spectrum and, consequently, both the homogeneous and highly gradient magnetic fields can be measured.     

Van der waals constants of rare gases in an interpolation model

The possibility is investigated of determining the dispersion constants for pairs of rare-gas atoms directly from the homoatomic and heteroatomic interaction potentials. A simple interpolation model is proposed which makes it possible to find the constant C₆ from the known values of the potentials close to the minimum point. Calculations of the van der Waals constants C₆ performed using the potentials obtained by different authors demonstrated the good accuracy of the model and a definite correlation between the accuracy of the calculated van der Waals constants and the closeness to experiment of the pair potential employed in the model. Kabardino-Balkarian State University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 70–73, August, 1997.     

Heterogeneous dynamics at the glass transition in van der Waals liquids, in the bulk and in thin films

It has been shown over the last few years that the dynamics close to the glass transition is strongly heterogeneous, both by measuring the diffusion coefficient of tagged particles or by NMR studies. Recent experiments have also demonstrated that the glass transition temperature of thin polymer films can be shifted as compared to the same polymer in the bulk. We propose here first a thermodynamical model for van der Waals liquids, which accounts for experimental results regarding the bulk modulus of polymer melts and the evolution of the density with temperature. This model allows us to describe the density fluctuations in such van der Waals liquids. Then, by considering the thermally induced density fluctuations in the bulk, we propose that the 3D glass transition is controlled by the percolation of small domains of slow dynamics, which allows to explain the heterogeneous dynamics close to T _g. We show then that these domains percolate at a lower temperature in the quasi-2D case of thin suspended polymer films and we calculate the corresponding glass transition temperature reduction, in quantitative agreement with experimental results of Jones and co-workers. In the case of strongly adsorbed films, we show that the strong adsorption amounts to enhance the slow domains percolation. This effect leads to 1) a broadening of the glass transition and 2) an increase of T _g in quantitative agreement with experimental results. For both strongly and weakly adsorbed films, the shift in T _g is given by a power law, the exponent being the inverse of that of the correlation length of 3D percolation. Received 21 March 2000 and Received in final form 4 December 2000     

High-resolution IR spectroscopy of a high lying K a = 0 mode of the weakly bound van der Waals complex Ar—CO

The infrared spectrum of the weakly bound van der Waals complex Ar-CO has been studied in the 2174cm^?1 region using a lead salt diode laser spectrometer. We assigned the observed lines to a K _a = 0 ← 0 subband. The upper state corresponds to the highest known van der Waals mode of this prototype complex which has been detected so far.     

The plastic state of C2Cl6

A model structure of the plastic phase of C₂Cl₆ generated by a Monte Carlo method is compared with single crystal neutron data. The model simulates the bcc-structure by an (8 + 1) molecular cluster with a gaussian a priori molecular centre of mass distribution and hard core Cl-Cl interaction. The effective closest Cl-Cl approach is about 10 per cent smaller than the van der Waals radius observed in the low temperature normal crystalline phase of C₂Cl₆. The effect of the hard core interaction on the distribution of the molecular axes, the density of Cl, and the centre of mass distribution is clearly demonstrated.     

Van der Waals coefficients for alkali metal clusters and their size dependence

In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waals coefficientsC ₆ andC ₈ of alkali metal clusters of various sizes including very large clusters. Such calculations become computationally very demanding in the orbital-based Kohn-Sham formalism, but are quite simple in the hydrodynamic approach. We show that for interactions between the clusters of the same sizes,C ₆ andC ₈ scale as the sixth and the eighth power of the cluster radius, respectively, and approach their classically predicted values for the large size clusters.     

Nuclear magnetic shielding and diamagnetic susceptibility of interacting hydrogen atoms

A quantum-mechanical study is made of the changes of the nuclear magnetic screening constant σ and the diamagnetic susceptibility X of two interacting hydrogen atoms due to van der Waals and overlap interatomic forces (effects of electron spin being neglected). At large distances the calculations show that van der Waals forces decrease the nuclear screening but increase the diamagnetic susceptibility (in magnitude). As the internuclear distance is reduced the first effect of overlap forces is to increase the screening in the repulsive (electronic triplet) state but this is followed by a further reduction. Attractive overlap forces (as in the ground state of H₂) ultimately lead to an increase in screening.     

Intermolecular hydrogen bonds, rotational spectrum, and structure of van der Waals complexes of (CH3)2O?CF2CH2 and (CH3)2O?CF2CHF

The results of molecular beam Fourier transform microwave (FTMW) investigations of the van der Waals complexes of dimethyl ether with 1,1-difluoroethene/trifluoroethene are reported. The rotational parameters of the complexes have been interpreted in terms of a C_s geometry with the two methyl groups lying out of the σ_v symmetry plane of complexes. The complexes are bound with three hydrogen bonds of which one is the stronger O?HC type and two are the weaker F?HC types. Some additional information on the structure and the hydrogen bond has been obtained from ab initio calculations.     

Selective reflection spectroscopy on the UV third-resonance line of Cs: Simultaneous probing of a van der Waals atom-surface interaction sensitive to far IR couplings and interatomic collisions

We report on the analysis of FM selective reflection experiments on the 6S _1/2 → 8P _3/2 transition of Cs at 388 nm, and on the measurement of the surface van der Waals interaction exerted by a sapphire interface on Cs(8P _3/2). Various improvements in the systematic fitting of the experiments have permitted us to supersede the major difficulty of a severe overlap of the hyperfine components, originating, on the one hand, in a relatively small natural structure, and, on the other hand, on a large pressure broadening imposed by the high atomic density needed for the observation of selective reflection on a weak transition. The strength of the van der Waals surface interaction is evaluated to be 73 ± 10 kHz μm³. An evaluation of the pressure shift of the transition is also provided as a by-product of the measurement. Finally, we discuss the significance of an apparent disagreement between the experimental measurement of the surface interaction, and the theoretical value calculated for an electromagnetic vacuum at a null temperature. The possible influence of the thermal excitation of the surface is evoked, because the dominant contributions to the van der Waals interaction for Cs(8P _3/2) lie in the far-infrared range. Original Text ? Astro, Ltd., 2007.     

Studies of metal-insulator transition in TiSxSe2-x single crystals

A temperature induced metal-insulator transition has been found in TiS_xSe_2-x single crystals. The M-I transition is found to occur over the temperature range 250° to 300°C for 1.0 ≤ x ≤ 1.7. The present observation of the M-I transition has been compared and contrasted with the earlier reported M-I transition in TiS_1.7 single crystals. Evidence is presented and arguments are put forward in support of the occurrence of the M-I transition in terms of the variation in disorder of the extra Ti atoms in the van der Waals gap. The possible reason for the suppression of the M-I transition in TiS_xSe_2-x for x ≤ 1 is outlined.     

Wetting of Alkanes on Water from a Cahn-Type Theory: Effects of Long-Range Forces

We apply the phenomenological wetting theory of Cahn to fluids with van der Waals forces, and in particular to the wetting of pentane on water. Taking into account explicitly the long-range substrate–adsorbate interaction allows us to reproduce the experimentally observed critical wetting transition, which arises from the vanishing of the Hamaker constant at T53°C. This transition is preceded by a first-order transition between a thin and a thick film at a (much) lower temperature. If long-range forces are neglected, this thin–thick transition is the only wetting transition and critical wetting is missed. Our study focuses on the development of useful theoretical tools, such as phase portraits and interface potentials adapted to systems with van der Waals forces.     

Anomalous character of the interaction of C<Subscript>60</Subscript> molecules with the sulfur-saturated Ta(100) surface

It is shown that, contrary to all previously studied systems, heating to ～800 K in the C₆₀? TaS² monolayer-Ta(100) adsorption system leads to the complete removal of the deposited fullerene molecules. A model is proposed that explains the observed phenomenon by a very weak nonchemisorption interaction between the C₆₀ molecules and the valence-saturated surface of tantalum disulfide that forms layered crystals with van der Waals interaction between layers.