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

SURFACE SCIENCE

卷:529

Article

Godwin, PD ; Kenny, SD ; Smith, R

关键词: computer simulations;    density functional calculations;    chemisorption;    silicon;    fullerenes;   

DOI  :  10.1016/S0039-6028(03)00074-8

来源: Elsevier

【 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.

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