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Analysis of C60 Doping with Gallium, Indium and Phosphorus Using Semiempirical Molecular Modelling

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Abstract:

Semiempirical molecular orbital calculations, using the Parametric Method 3 were used to evaluate structural features and vibrational spectra of C60. The results were compared to the semiempirical results for C60 system doped with Ga, In and P 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. The obtained results indicate that the C–C bonds are enlarged 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 a new band in vibrational spectra of doped fullerenes.

Keywords: C60; HETERO-FULLERENES; PM3

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2009.1010

Publication date: 2009-01-01

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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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