Computational Notes on the Analysis of C59-Zn, C59-Cd and C59-Hg Fullerenes
Abstract:Heavy metals doped fullerenes systems are known as unstable structures. Accordingly semiempirical molecular orbital calculations were used to evaluate structural features and vibrational spectra of C60 as well as C59-Zn, C59-Cd, and C59-Hg respectively. The effect of doping is discussed in terms of the change in the C–C bond lengths, net atomic charge distribution, total dipole moment and final heat of formation as well as other thermo-chemical parameters. The obtained results indicate that both molecular dimensions and C–C bonds are increased as a result of doping. The doping affects also atomic charge distribution and increases the value of the total dipole moment. Another result of doping is the presence of new bands in vibrational spectra of doped fullerenes which attributed to M-C vibrations; where M is the Zn, Cd and Hg respectively.
Document Type: Research Article
Publication date: 2009-01-01
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