Ab initio investigation of icosahedral Si60

We present an ab initio all electron theoretical investigation of the geometrical and electronic structures of icosahedral Si60, using STO-3G, STO-3G*, 3-21G and 6-31G basis sets. The effect of the addition of polarization functions and the increase of the size of the basis set, in both geometrical and electronic structures, is analysed in detail. Results are compared to other levels of theory.