The bonding sites and structure of C60 on the Si(100) surface

被引：36

作者：

Godwin, PD ^{[1
]}

Kenny, SD ^{[1
]}

Smith, R ^{[1
]}

机构：

[1] Univ Loughborough, Inst Math Sci, Loughborough LE11 3TU, Leics, England

来源：

SURFACE SCIENCE | 2003年 / 529卷 / 1-2期

关键词：

computer simulations; density functional calculations; chemisorption; silicon; fullerenes;

D O I：

10.1016/S0039-6028(03)00074-8

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：

The possible structures of C-60 on the Si(100) surface have been investigated using ab initio total energy minimisations. The results show that fullerenes bond to the silicon surface by breaking carbon-carbon double bonds. One electron from the broken bond is contributed to the carbon-silicon bond. The second electron is generally involved in forming a new pi-bond within the fullerene cage, or, for the less energetically favourable structures, is delocalised over the surrounding bonds. The carbon-silicon bond formed is primarily covalent with some charge transfer. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：237 / 246

页数：10

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