A density functional theoretic study of novel silicon-carbon fullerene-like nanostructures: Si40C20, Si60C20, Si36C24, and Si60C24

Abstract

Fullerene-like silicon nanostructures with twenty and twenty-four carbon atoms on the surface of the Si60 cage by substitution, as well as inside the cage at various orientations have been studied within the generalized gradient approximation to density functional theory. Full geometry optimizations have been performed without any symmetry constraints using the Gaussian 03 suite of programs and the LANL2DZ basis set. Thus, for the silicon atom, the Hay-Wadt pseudopotential with the associated basis set is used for the core electrons and the valence electrons, respectively. For the carbon atom, the Dunning/Huzinaga double zeta basis set is employed. Electronic and geometric properties of these nanostructures are presented and discussed in detail. Optimized silicon-carbon fullerene like nanostructures are found to have increased stability compared to the bare Si60 cage and the stability depends on the number and the orientation of carbon atoms, as well as on the nature of silicon-carbon and carbon-carbon bonding.