The structural stabilities and electronic properties of C 12X 8 heterofullerenes where X = B, Al, Ga, C, Si, Ge, N, P, and As are probed at the MP2/6-311+G*//B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all the systems are true minima. Probing the geometries show the contraction of C=C double bonds to compensate for the longer C-X bonds. The calculated binding energies of C 12P 8 and C 12B 8, 5.93 and 5.81 eV/atom, respectively, show them the most stable heterofullerenes of all. While Si, Ge, Al, and Ga doping increase the conductivity of fullerene through decreasing its HOMO-LUMO gap, B, N, P, and As doping enhance its stability against electronic excitations via increasing the gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C 12Al 8, C 12Si 8, and C 12Ga 8, provokes further investigations on their possible application for hydrogen storage.
- Hydrogen storage
- Substitutional doping