Abstract
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.
Highlights
In recent years there have been continuous studies to investigate the endohedrally [1], exohedrally [2] and substitutionally [3] fullerenes
Significant efforts have been directed at the synthesis of functionalized fullerenes in which different atoms are covalently-linked to the fullerene cage [5, 6]
We have investigated theoretically the molecular and vibrational structures of C80 and some of its doped derivatives with the elements of group III and V by performing the semiempirical calculations at the level of PM3 of theory
Summary
In recent years there have been continuous studies to investigate the endohedrally [1], exohedrally [2] and substitutionally [3] fullerenes. The electronic properties of such systems have been studied theoretically by performing the semiempirical and DFT calculations to understand the doping influences [13,14,15].
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