(SiH)48X12 Heterofullerenes with the Group III and V Dopants: A DFT Prediction of Geometry,Stability, and Electronic Structure

We have applied DFT calculations to devise some (SiH)₄₈X₁₂ heterofullerenes with replacing of 12 Si–H units with a series of the group III and V dopants, P, N, As, B, Al and Ga, with the configuration of one dopant per pentagonal ring. Our results indicate that binding energies of heterofullerenes with group III dopants are smaller than those of heterfullerenes with group V dopants. Density of state obtained for the systems indicate a distinct change near the valence level compared to that of Si₆₀H₆₀, and a local energy level appears after the doping. (SiH)₄₈X₁₂ heterofullerenes with the group III and V dopants are composed of positively and negatively charged dopant atoms, each of which is surrounded by opposite charged Si atoms. The electrophilicity values of (SiH)₄₈X₁₂ heterofullerenes, except for (SiH)₄₈N₁₂, are greater than that of their parent. Because of the higher electronegativity of group V elements and electron transfer from the cages to the group V dopants, electrophilicity values for the (SiH)₄₈X₁₂ heterofullerenes with the group V dopants are always smaller than those of heterofullerenes with the group III dopants.