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Endohedral Li/Li+ Doped Stone-Wales Defected Carbon Nanocapsules

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The structural properties and energetics of endohedral lithium and lithium ion doped Stone-Wales defected armchair and zigzag carbon nanocapsule systems have been explored theoretically. In order to investigate the effect of the defect on the systems, pristine capsule calculations have been also performed and presented briefly. The optimizations of the systems have been performed within the semi-empirical molecular orbital method at the PM3 level and the energies have been calculated with the density functional theory method using B3LYP exchange-correlation functional and 6-31G basis set. Furthermore, the thermodynamical properties for the optimized structures have been investigated by single-point energy calculations at PM3 level. The optimized geometries, total energies, some thermodynamical quantities, selected molecular orbital eigenvalues and dipole moments of the SW-defected and pristine C(5,5) and C(9,0) capsule systems have been reported.


Document Type: Research Article


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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