Ab initio study of C60–silicon clusters

We report on the energetics of C60–Si clusters. By means of ab initio calculations based on the local density approximation to the density functional theory, we have investigated stable and metastable structures of C60–Si, C60–Si–C60, and (C60–Si)2 clusters. In each case, we show that silicon preferentially binds to C60 over a carbon–carbon double bond, in accordance with calculations on the interaction of C60 with silicon surfaces. This bonding is characterized by a partial charge transfer from silicon to C60. We show that the interaction between C60 and silicon is local and not perturbed by the addition of more C60–Si clusters or C60 molecules. The binding energy for stable and metastable (C60–Si)n⩽2 systems is high enough (several eV) to open the prospect of synthesizing nanostructured films from the C60–Si unit. Furthermore, in all three cases, the silicon position on a fivefold symmetry axis is found to be a metastable position. The nature and structure of nanostructured films resulting from the depo...

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