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.
引用
收藏
页码：393 / 398
页数：6
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