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Structural and Electronic Properties of C60X6(X = F, Cl, Br and I). A Theoretical Study

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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.

Keywords: CHARGES; FULLERENES; QUANTUM MECHANICAL CALCULATION; STABILITY; SUBSTITUTION

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2008.1127

Publication date: November 1, 2008

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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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