THEORETICAL STUDY OF HIGHLY DOPED HETEROFULLERENES EVOLVED FROM THE D6h SYMMETRY C36 CAGE

Abstract

The structural stabilities and electronic properties of singlet and triplet states C 24X12 heterofullerenes where X = B , Al , C , Si , N , and P are probed at the B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all of the systems are true minima. The calculated binding energies of heterofullerenes show C 24 B 12 and C 24 N 12 as the most stable heterofullerenes by 6.10 eV/atom and 5.63 eV/atom, respectively. While B , Al , N and P doping increase the conductivity of fullerene through decreasing its HOMO–LUMO gap, doping Si enhance its stability against electronic excitations via increasing the HOMO–LUMO gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C 24 Al 12 followed by C 24 Si 12 and C 24 P 12, provokes further investigations on their possible application for hydrogen storage.