Structural properties of metal-benzene, Mn(benzene)m, M = Ni, V complexes:: an ab initio study

被引：25

作者：

Froudakis, GE

Andriotis, AN

Menon, M

机构：

[1] Univ Crete, Dept Chem, Iraklion 71409, Crete, Greece

[2] Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece

[3] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA

[4] Univ Kentucky, Ctr Computat Sci, Lexington, KY 40506 USA

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 350卷 / 5-6期

基金：

美国国家科学基金会; 美国国家航空航天局;

关键词：

D O I：

10.1016/S0009-2614(01)01224-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Interactions of Ni and V with benzene (Bz)-molecules are investigated using ab initio methods and tight-binding molecular dynamics (TBMD) simulations. The differences in the behavior for Ni and V is found to be consistent with their similar contrasting bonding behavior found in interactions with graphite, C-60 and carbon nanotubes. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：393 / 398

页数：6

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