Analysis of C60 Doping with Gallium, Indium and Phosphorus Using Semiempirical Molecular Modelling
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.
Document Type: Research Article
Publication date: January 1, 2009
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