Metal-coated fullerenes:: electronic, geometrical and vibrational properties of C60M62 (M = Ti and V)

被引：13

作者：

Pederson, MR ^{[1
]}

Porezag, DV

Patton, DC

Kaxiras, E

机构：

[1] USN, Res Lab, Complex Syst Theory Branch 6692, Washington, DC 20375 USA

[2] Georgetown Univ, Dept Phys, Washington, DC 20057 USA

[3] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA

[4] Harvard Univ, Div Engn & Appl Sci, Cambridge, MA 02138 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 303卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(99)00255-9

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：

Recent experiments have revealed well-defined magic numbers for transition-metal-coated fullerenes C60MN (for example, M = Ti, V, Zr, and N = 50, 62, 72, 80). We investigate the origin of the stability of such metal-coated fullerenes through first-principles calculations and compare these structures to other forms of clusters containing C and transition metals. Although, the transition-metal coatings disrupt the pi bonding on the fullerene cage, we find that the clusters should be metastable at low temperatures or laser fluence. We discuss relative stabilities, the electronic and vibrational propertries, and the nature of bonding in the representative C60Ti62 cluster. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：373 / 378

页数：6

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