Dynamic scanning force microscopy at low temperatures on a van der Waals surface: graphite (0001)

The (0001) surface of highly oriented pyrolytic graphite is studied by scanning force microscopy in both contact and dynamic mode. Low temperatures were necessary for the dynamic mode measurements in order to achieve the required signal to noise ratio. At 22 K, atomic scale structures with 2.46 Å periodicity and trigonal symmetry of the individual maxima were obtained in both modes. Since graphite exhibits a van der Waals surface in good approximation, this result shows that comparatively weak forces of van der Waals type are sufficient for successful imaging in the dynamic mode on the atomic scale. However, since the positions of the observed maxima correspond to the ones found by scanning tunneling microscopy and contact scanning force microscopy, but not to the positions of the carbon atoms, it also opens new questions on the imaging mechanism in the dynamic mode.     

HeICl络合物的振动预离解：含时黄金规则波包研究

用含时黄金规则波包法计算了ＨｅＩＣｌｖａｎ ｄｅｒ Ｗａａｌｓ络合物分子的振动了解寿命和离解碎片ＩＣｌ的终转动态分布。并与实验和其他理论计算帮了比较。波包计算所用的总传播时间实际上是解离碎片在振动退激发绝热势能面上的滞留时间。终态相互作用对终转动态分布起着决定性作用。并预言了ＨｅＩＣｌ终转动态分布对振动态的依赖。     

New dimension indices for the characterization of the solvent‐accessible surface

A method for the computation of a dimension index D is implemented in program TOPO and applied to calculate the solvent‐accessible surfaces of molecules. Our algorithm distinguishes external from internal atoms, and uses such a feature to give two fractal‐like dimension indices, D and D′. The D′−D difference is a sensitive method to elucidate the occurrence of atoms that are hidden to solvents. For molecules with buried atoms this difference is great (e.g., faujasite). The procedure is compared with the GEPOL code, which provides high‐quality results. TOPO systematic error can be easily corrected by simple addition of a small constant value (0.011). Correlation models between indices D and D′, globularity, rugosity, dipole moment and other properties make clear the existence of a homogeneous molecular structure in each series. Additional applications are the extrapolation of D to infinite polymers, the variation of the D with generations of dendrimers and a revision of D for lysozyme. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 477–487, 2001     

Fast Ewald sums for general van der Waals potentials

This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18 : 1365–1370, 1997     

Optimized Liquid-Phase Exfoliation of Magnetic van der Waals Heterostructures: Towards the Single Layer and Deterministic Fabrication of Devices

Van der Waals magnetic materials are promising candidates for spintronics and testbeds for exotic magnetic phenomena in low dimensions. The two-dimensional (2D) limit in these materials is typically reached by mechanically breaking the van der Waals interactions between layers. Alternative approaches to producing large amounts of flakes rely on wet methods such as liquid-phase exfoliation (LPE). Here, we report an optimized route for obtaining monolayers of magnetic cylindrite by LPE. We show that the selection of exfoliation times is the determining factor in producing a statistically significant amount of monolayers while keeping relatively big flake areas (~1 µm²). We show that the cylindrite lattice is preserved in the flakes after LPE. To study the electron transport properties, we have fabricated field-effect transistors based on LPE cylindrite. Flakes are deterministically positioned between nanoscale electrodes by dielectrophoresis. We show that dielectrophoresis can selectively move the larger flakes into the devices. Cylindrite nanoscale flakes present a p-doped semiconducting behaviour, in agreement with the mechanically exfoliated counterparts. Alternating current (AC) admittance spectroscopy sheds light on the role played by potential barriers between different flakes in terms of electron transport properties. The present large-scale exfoliation and device fabrication strategy can be extrapolated to other families of magnetic materials.     

双分子反应中的范德华作用

本文综述了近年来双分子反应中范德华作用的理论和实验研究进展.对于直接的活化反应和形成络合物的反应中范德华力对动力学的显著影响深化了人们的认识的研究工作进行了回顾,并进一步讨论了涉及更多原子的反应以及在低温和超低温条件下的反应.无论是对于从头算还是势能面拟合而言,准确描述势能面的范德华区域的结构以及长程势仍是当前挑战性的工作.此外,本文还对最近提出的"范德华鞍"的概念作了阐明,该概念可能具有一般的意义.     

3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure

The 3D periodic graphene/h-BN(G/BN) heterostuctures were studied. The stacking forms between the graphene and h-BN layers were discussed. The varieties of the geometric and electronic configurations at the interface between graphene and h-BN layers were also reported. The metal-semiconductor transform of the G/BN material can be achieved by adjusting the stacking form of the h-BN layers or changing the proportion of graphene layers in the unit cell. An electrostatic potential well was found at the interface. Due to the potential well and the only dispersion correlation at the interface, the dielectric constant ε_zz in vertical direction was independent on the variety of the thickness or the proportion of the compositions in an unit cell.     

基于碳纳米薄膜/砷化镓范德华异质结的高性能自驱动光电探测器研究

基于碳纳米材料/体半导体范德华(vdW)异质结的光电器件可以同时实现碳纳米材料的超高载流子迁移率以及体半导体的优异光电性能,且具有结构简单、工艺简便、易于调控界面等优点.尤其是通过调控单壁碳纳米管(SWCNT)的直径/手性、费米能级等可以与体半导体形成能带匹配、具有原子级界面的新型混合维度vdW异质结.本文报道了一种基...