Estimate of P-and P,T-odd effects in diatomic van der Waals molecules

The magnitudes of the possible P-and P, T-odd effects in diatomic van der Waals molecules are estimated. The estimates fall between the values corresponding to atoms and molecules/radicals. Arguments are presented showing that the loss of approximately two orders of magnitude in the strength of the effect for van der Waals molecules with an unpaired electron, such as CsXe, as compared with molecules/radicals can be partially compensated by a number of experimental advantages of working with van der Waals molecules. Pis’ma Zh. éksp. Teor. Fiz. 64, No. 10, 659–663 (25 November 1996)     

Role of dispersion forces in the structure of graphene monolayers on Ru surfaces

Elaborate density functional theory (DFT) calculations that include the effect of van der Waals (vdW) interactions have been carried out for graphene epitaxially grown on Ru(0001). The calculations predict a reduction of structural corrugation in the observed moiré pattern of about 25% (～0.4 ?) with respect to DFT calculations without vdW corrections. The simulated STM topographies are close to the experimental ones in a wide range of bias voltage around the Fermi level.     

二维范德瓦尔斯异质结构的制备与物性研究

二维范德瓦尔斯材料(可简称二维材料)已发展成为备受瞩目的材料大家族,而由其衍生的二维范德瓦尔斯异质结构的集成、性能及应用是现今凝聚态物理和材料科学领域的研究热点之一.二维范德瓦尔斯异质结构为探索丰富多彩的物理效应和新奇的物理现象,以及构建新型的自旋电子学器件提供了灵活而广阔的平台.本文从二维材料的转移技术着手,介绍二维范德瓦尔斯异质结构的构筑、性能及应用.首先,依据湿法转移和干法转移的分类,详细介绍二维范德瓦尔斯异质结构的制备技术,内容包括转移技术的通用设备、常用转移方法的具体操作步骤、三维操纵二维材料的方法、异质界面清洁.随后介绍二维范德瓦尔斯异质结构的性能和应用,重点介绍二维磁性范德瓦尔斯异质结构,并列举在二维范德瓦尔斯磁隧道结和摩尔超晶格领域的应用.因此,二维材料转移技术的发展和优化将进一步助力二维范德瓦尔斯异质结构在基础科学研究和实际应用上取得突破性的成果.     

二维范德瓦尔斯异质结构的制备与物性研究

二维范德瓦尔斯材料(可简称二维材料)已发展成为备受瞩目的材料大家族,而由其衍生的二维范德瓦尔斯异质结构的集成、性能及应用是现今凝聚态物理和材料科学领域的研究热点之一.二维范德瓦尔斯异质结构为探索丰富多彩的物理效应和新奇的物理现象,以及构建新型的自旋电子学器件提供了灵活而广阔的平台.本文从二维材料的转移技术着手,介绍二维范德瓦尔斯异质结构的构筑、性能及应用.首先,依据湿法转移和干法转移的分类,详细介绍二维范德瓦尔斯异质结构的制备技术,内容包括转移技术的通用设备、常用转移方法的具体操作步骤、三维操纵二维材料的方法、异质界面清洁.随后介绍二维范德瓦尔斯异质结构的性能和应用,重点介绍二维磁性范德瓦尔斯异质结构,并列举在二维范德瓦尔斯磁隧道结和摩尔超晶格领域的应用.因此,二维材料转移技术的发展和优化将进一步助力二维范德瓦尔斯异质结构在基础科学研究和实际应用上取得突破性的成果.     

Harmonic dynamical behaviour of thallous halides

Harmonic dynamical behaviour of thallous halides (TlCl and TlBr) have been studied using the new van der Waals three-body force shell model (VTSM), which incorporates the effects of the van der Waals interaction along with long-range Coulomb interactions, three-body interactions and short-range second neighbour interactions in the framework of rigid shell model (RSM). Phonon dispersion curves (PDC), variations of Debye temperature with absolute temperature and phonon density of state (PDS) curves have been reported for thallous halides using VTSM. Comparison of experimental values with those of VTSM and TSM are also reported in the paper and a good agreement between experimental and VTSM values has been found, from which it may be inferred that the incorporation of van der Waals interactions is essential for the complete harmonic dynamical behaviour of thallous halides.     

The theory of non-electrolyte solutions: an historical review

Starting with the work of van der Waals in 1873, a historical review is given of theories of non-electrolyte mixtures that are based on a well-defined Hamiltonian, and thus can be tested against molecular simulation, as well as experiment. Most of the first 100 years covered here were devoted to attempts to find a successful theory of simple mixtures, culminating in the van der Waals 1-fluid theory of conformal solutions, and perturbation theories based on a hard-sphere reference fluid. The last 40 years has seen the more rapid development of theories for fluids of more complex molecules, including strongly polar liquids, chain molecules and liquids in which molecular association is important.     

Coupling Stacking Orders with Interlayer Magnetism in Bilayer H-VSe_2

Stacking-dependent magnetism in van der Waals materials has caught intense interests.Based on the first principle calculations,we investigate the coupling between stacking orders and interlayer magnetic orders in bilayer H-VSe₂.It is found that there are two stable stacking orders in bilayer H-VSe₂,named AB-stacking and A’B-stacking.Under standard DFT framework,the A’B-stacking prefers the interlayer AFM order and is semiconductive,whereas the AB-stacking prefers the FM ord...     

General order imaginary time correlation functions and imaginary frequency susceptibilities

Certain periodicity properties of general order imaginary time (‘temperature’) correlation functions can be used to represent the n + 1th order van der Waals pair interactions as a multiple Fourier series whose coefficients are nth-order imaginary frequency susceptibilities of the two molecules. This representation is a generalization to higher orders of the standard expression for the second-order van der Waals pair interaction in terms of imaginary frequency polarizabilities. The fourth-order dispersion energy for spherical molecules in their ground state is obtained as a sum of multiple integrals over imaginary frequencies of certain products of dynamic linear and cubic polarizabilities of the two molecules.     

范德瓦耳斯气体体积修正的新计算方法

范德瓦耳斯方程能够较好地描述实际气体的热力学过程,方程中的参数b是因实际气体分子的体积而引入的修正量.本文通过考察分子之间的相互碰撞事件,计算得到了范德瓦耳斯气体体积的修正值,约等于1 mol气体所有分子体积总和的4倍,结果与其他方法得到的结果一致.这是一种新的计算思路和方法.     

Influence of complexation and solid environment on the vibrational coherence of DCl

The vibrational dynamics of DCl molecules embedded in different cryogenic matrices is studied by time resolved infrared Degenerate Four Wave Mixing experiments using the infrared free electron laser CLIO. The coherence behaviour of the D-Cl stretch in pure argon as well as in mixed argon/nitrogen van der Waals solids is investigated. Different interactions between the excited molecules and their environment are probed: the van der Waals interaction between the trapped molecules and the solid lattice and the interaction binding complexes trapped in the matrix (either the vdW interaction between DCl and nitrogen or weak H bonds in (DCl)_n clusters). The dependence of the dephasing time on the solid and on specific interactions is clearly observed.     

Exploring the possibility of GaPNTs as new materials for hydrogen storage

The possibility of hydrogen storage in gallium phosphate nanotubes (GaPNTs) as a high-capacity hydrogen storage media is studied by employing ab-initio density functional theory (DFT) calculations with a van der Waals (VdW) correction. The binding energy, the distance of the adsorbed hydrogen molecules and the charge transfer were particularly calculated. The obtained results indicate that hydrogenation of the GaPNTs is sensitive to the curvatures and chiralities of the nanotubes. It is found that the binding energy of hydrogen physisorption on GaP nanotubes is higher that on carbon nanotubes. These results are useful in the search for a proper media for hydrogen storage at ambient conditions.     

The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface

We present the results of ab initio electronic structure calculations for the adsorption characteristics of three amine molecules on Au(111), which show that the inclusion of van der Waals interactions between the isolated molecule and the surface leads in general to good agreement with experimental data on the binding energies. Each molecule, however, adsorbs with a small tilt angle (between -5 and 9°). For the specific case of 1,4-diaminobenzene (BDA) our calculations reproduce the larger tilt angle (close to 24°) measured by photoemission experiments, when intermolecular (van der Waals) interactions (for about 8% coverage) are included. These results point not only to the important contribution of van der Waals interactions to molecule-surface binding energy, but also that of intermolecular interactions, often considered secondary to that between the molecule and the surface, in determining the adsorption geometry and pattern formation.     

Hydrogenic Rydberg states of molecular van der Waals complexes: resolved Rydberg spectroscopy of DABCO-N2

The complementary threshold ionization techniques of MATI and ZEKE spectroscopy have been used to reveal well-resolved, long-lived (>10 micros) hydrogenic Rydberg series (50< or =n< or =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.     

Higher order elastic constants of alkali halides

The Coulomb, van der Waals and repulsive lattice sums occurring in the higher order elastic constants up to sixth order have been calculated for the rocksalt and cesium chloride structures. Numerical values of the static elastic constants up to sixth order based on a rigid ion model with van der Waals and Born-Mayer type central force interaction between first and second nearest neighbors are calculated for several alkali halides representing both structure types. Fair agreement with the available experimental third and fourth order elastic constant data is found.     

Coulombic Phase Transitions in Dense Plasmas

We give a survey on the predictions of Coulombic phase transitions in dense plasmas (PPT) and derive several new results on the properties of these transitions. In particular we discuss several types of the critical point and the spinodal curves of quantum Coulombic systems. We construct a simple theoretical model which shows (in dependence on the parameter values) either one alkali-type transition (Coulombic and van der Waals forces determine the critical point) or one Coulombic transition and another van der Waals transition. We investigate the conditions to find separate Van der Waals and Coulomb transitions in one system (typical for hydrogen and noble gas-type plasmas). The separated Coulombic transitions which are strongly influenced by quantum effects are the hypothetical PPT, they are in full analogy to the known Coulombic transitions in classical ionic systems. Finally we give a discussion of several numerical and experimental results referring to the PPT in high pressure plasmas.     

Helium, neon and argon diffraction from Ru(0001)

We present an experimental and theoretical study of He, Ne and Ar diffraction from the Ru(0001) surface. Close-coupling calculations were performed to estimate the corrugation function and the potential well depth in the atom-surface interaction in all three cases. DFT (density functional theory) calculations, including van der Waals dispersion forces, were used to validate the close-coupling results and to further analyze the experimental results. Our DFT calculations indicate that, in the incident energy range 20-150?meV, anticorrugating effects are present in the case of He and Ar diffraction, whereas normal corrugation is observed with Ne beams.     

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.     

Van der Waals molecules and collision pairs of noble-gas atoms ahead of a shock wave front

The effect of creation of an excess concentration of free electrons in an anomalously thick layer (≈5 cm) ahead of an explosively driven shock wave in noble gases is discussed and interpreted. This effect is the ionization of excited 1_u-state molecules produced due to the absorption of a small intensity flux (as compared to the ionization one) of photons (with energies substantially lower than the atom ionization threshold) by unexcited colliding complexes and van der Waals molecules. A model is proposed which explains the excitation of xenon molecules ahead of the radiationless shock wave of an open discharge. The absorption spectra of colliding complexes and van der Waals molecules adjacent to each other near the atomic absorption lines can be resolved into two spectra, and these spectra can be changed by an increase in gas temperature. As a result, radiation capable of exciting van der Waals molecules penetrates through the shock wave of an open discharge and excites xenon molecules there. The present work develops further the knowledge concerning the radiation energy transport in the shock wave front. It also proves that in front of an explosively driven shock wave a great number of excited molecules of noble gases are actually formed, and this means considerable progress toward a VUV laser with optical pumping. Translated from Preprint No. 56 of the P. N. Lebedev Physical Institute, Moscow, 1993.