The bonding sites and structure of C60 on the Si() surface
2003; Elsevier BV; Volume: 529; Issue: 1-2 Linguagem: Inglês
10.1016/s0039-6028(03)00074-8
ISSN1879-2758
AutoresP. D. Godwin, S.D. Kenny, Roger Smith,
Tópico(s)Boron and Carbon Nanomaterials Research
ResumoThe possible structures of C60 on the Si(1 0 0) 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 π-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.
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