2) van der Waals interact 范德华作用 1. The study shows that the binding interaction due to the van der Waals interactions between the host and guest molecules and the phenol methyl group always inserted into the CD cavity first. 研究表明 ,真空状态下主体β -环糊精和客体对甲酚能发生包结...
We investigated the van der Waals (vdW) interaction effect between the carbon nanotube (CNT) and thesubstrate for the fullerene-shuttle device based on nanopeapod using the atomistic simulations. For the fullereneshuttlememory devices, the vdW interactions between the CNT and the substrate made the...
79with Becke–Johnson damping is employed to incorporate the interlayer van der Waals interaction and the structure is fully relaxed until the residual forces on each atom decrease to below 0.01 eV/Å. For electronic self-consistent calculations, we apply a convergence criterion of 10−6...
ects, generally denoted as Van der Waals (VdW) interactions, particularly the leading R?6 term originated from correlated instantaneous dipole ?uctuations; the cases where DFT (using, for instance the Local Density Approximation, LDA, or the PBE[2] functionals) provides reasonable estimates for ...
van der Waals ( vdW 范德华) 状态方程是A.第一个有实用意义的立方型状态方程B.首次提出分子引力、斥力、分子体积等因素对流体p-V-T性质的影响C.a
本文用量子化学耦合簇CCSD/aug-cc-pVTz方法,计算了一些分子间范德华作用体系:氢分子二聚体,氢分子与氦、氖。并作了相应的电子密度差及图形。通过对图形分析,认为分子间范德华作用是在分子双方配对电子互斥、制约之下形成的电子共享,是配对电子互斥与电子共享吸引所形成
Interlayer interactions in 2D materials, also known as van der Waals (vdWs) interactions, play a critical role in the physical properties of layered materials. It is fascinating to manipulate the vdWs interaction, and hence to “redefine” the material properties. Here, we demonstrate that in-pla...
铁电调控的双向光响应器件:基于Van der Waals α-In2Se3/NbX2(X = S, Se和Te)铁电二极管 简介 双向光电探测器是指在外部刺激下,其光电流可以在不同方向之间切换的设备。在神经形态视觉系统中,单个双向光电探测器可以分别表示兴奋和抑制行为中的正负权重,从而大大减少了人工神经网络中的硬件数量。现有的可调双向...
. . 口 U 山明日 ,为1 9 9 8.2 0 ( 化学专 辑》:3 71 ~盯 3C N5 3一1 时 5 / N l 岛 N 0 2 5 8 一 7 9 7 1va nde rWaa ls型 立方状态方程 中的 混合规则①I 多 参数v山 万单流体混 合规 则刘 光恒(云南大 学化学 系,昆明,6 5 00 9 1 )摘要 近十 几年来,为了将...
Blugel, Chemical versus van der Waals interaction: the role of the heteroatom in the flat absorption of aromatic molecules C6H6; C5NH5, and C4N2H4 on the Cu(110) surface, Phys. Rev. Lett. 102 (2009) 136809.Atodiresei, N.; Caciuc, V.; Lazic,́ P.; Blügel, S. Chemical ...