Computational Notes on the Analysis of C59-Zn, C59-Cd and C59-Hg Fullerenes

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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.

Keywords: C59-CD; C59-HG AND PM3; C59-ZN; C60; HETERO-FULLERENS

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2009.1009

Publication date: January 1, 2009

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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