Curvature dependence of the metal catalyst atom interaction with carbon nanotubes walls

被引：135

作者：

Menon, M ^{[1
]}

Andriotis, AN

Froudakis, GE

机构：

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

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

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

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

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(00)00224-4

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 the transition metal atoms with carbon nanotube walls are investigated using a tight-binding molecular dynamics method that allows for spin unrestricted geometry optimization. Comparison with the results for bonding on graphite indicates major differences in bonding sites, magnetic moments and the direction of charge transfer. The significant values of magnetic moments obtained for the metal atoms on nanotube walls is consistent with the recent experimental findings. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：425 / 434

页数：10

共 23 条

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