First principles study of extensive doping of C60 with silicon

Density functional calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of the heterofullerene C30Si30. Nine different isomers are investigated. We find that the most stable isomers are those featuring two distinct homogeneous subunits made of silicon atoms and carbon atoms. An analysis of the electronic properties reveals the highly polar character for this nanostructure.