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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...
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