Structural and Electronic Properties of C60X6(X = F, Cl, Br and I). A Theoretical Study
Abstract:Quantum mechanical calculations have been performed to study the substitution effects of halogen atoms (F, Cl, Br and I) on the structural and electronic properties of fullerenes (C60 ). The structure and vibrational spectra were evaluated for C60, and subsequently for C60-6F, C60-6Cl, C60-6Br and C60-6I. Furthermore, the net atomic charge distribution, the total dipole moment, final heat of formation, energies and electrostatic potential surface have been computed with the PM3 semi-empirical method.
Document Type: Research Article
Publication date: November 1, 2008
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