First principles calculation study of multi-silicon doped fullerenes

Density functional calculations and structural minimization techniques have been employed to characterize the heterofullerene C48Si12. We improve upon current available density functional results by carrying out a structural search which has involved as much as 12 different isomers. We found a new most stable isomer featuring a compact Si pattern made of three adjacent subunits, two hexagons and one pentagon. Si–C interactions are characterized by electron transfer from the Si-rich regions, giving rise to a highly polar nanostructure.