Palavras-chave
C80
final heat of formation
vibrational spectrum
Como Citar
Resumo
Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the moleculesstudied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.
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