In addition, GGA predicts a too weak bonding between the neutral FeCh layers, with a sensible underestimation of the bulk modulus, van der Waals corrected simulations completely solve both problems, reconciling theoretical results with experiments. These findings must be considered when dealing with ...
范德瓦尔斯交互作用：原子周围的电荷分布状态会随着时间而变化（即瞬态不对称） ，这个运动是通过静电相互作用，来引发它相临的原子的电子分布互补的不对称性.
Three-body contributions to the van der Waals interaction potentials for the ground state of rare gas mixtures are investigated using the (He, Ne) mixture as a prototype. Matrix Hartree-Fock calculations are performed for He3, He2Ne, HeNe2 and Ne3 in equilateral triangle configurations. The ...
The calculation of the van der Waals interaction energy between two helical molecules is considered. The molecules are built from spherical units and a unit-unit summation process is used to obtain the interaction. An analytical method involves the calculation of a double integral extended to the ...
The significance of the van der Waals (vdW) interaction in the adhesion mechanism of geckos to surfaces is estimated quantitatively using dispersion-corrected density functional theory (DFT). A complete survey of the pairwise energies for the elements present in gecko epithelia, soda lime glass and...
Van der Waals interaction between two crossed carbon nanotubes The analytical expressions for the van der Waals potential energy and force between two crossed carbon nanotubes are presented. The Lennard-Jones potential... AI Zhbanov,EG Pogorelov,YC Chang - 《Acs Nano》 被引量: 84发表: 2010年...
In anisotropic or layered superconductors thermal fluctuations as well as impurities induce a van der Waals (vdW) attraction between flux lines, as has recently been shown by Blatter and Geshkenbein in the thermal case [#!BlatterGeshkenbein!#] and by Mukherji and Nattermann in the disorder ...
van der Waals-London dispersion interactions for optically anisotropic cylinders: Metallic and semiconducting single-wall carbon nanotubes We investigate the van der Waals-London dispersion interactions between a single-walled carbon nanotube immersed in water and interacting with three differ... RF Rajter...
day1 Direct Measurement of the van der Waals Interaction between Two Rydberg Atoms 这篇文章主要讲的是用不同的距离进行里德堡相互作用的测量。他们通过实验的直接测量验证了V∼C6/R6的范德瓦尔斯相互作用。 实验装置如上用非球透镜将850nm激光聚焦成两束光偶极阱,他们之间的距离是可控制的。他们使用了474nm+...
Basis set superposition effects, which may arise in ab initio calculations of van der Waals interaction potentials, are discussed. The function counter-poise technique of Boys and Bernardi is employed in conjunction with a systematic sequence of even-tempered basis sets in order to examine the ...