(SiC)₆₀' an Indealized Inverse Superatom?

Abstract

Geometry-optimization of a hypothetical double fullerene C60 @ Si60 with semi-empirical PM3 and ab initio DZ ECP SCF-MO methods produces sixty new Si-C bonds between the outer silicon and inner carbon shells. The formal polymorph of silicon carbide thus obtained is designated as Iit-(SiC)60 (1). Analysis of the energy-minimum structure reveals reasonable bond lengths and stable electronic configuration. One of the interesting aspects of 1 is that it can be regarded as an inverse superatom having electron-deficient curved surface.