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Molecular Orbital Theory of Nanoshells

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Based on the group theory the universal equation for nanoshell composition for all cage structures and the number and types of nanoshell molecular orbits (MO) and vibration states (VS) are developed. The equation gives the possible atom numbers for the point symmetry groups, the atom coordination and number of non-equivalent atoms, also the number and types of nanoshell MO and VS. The formulas for MO calculation and the tables of the number and types of nanoshell MO and VS are given for the main symmetry shell groups.


Document Type: Research Article


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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