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

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.