AB initio study of different probable structures of group III antimonides

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Ab initio studies of the small (AlSb, InSb, GaSb) clusters is performed to investigate the changes in structural, vibrational and electronic properties. The calculated results clearly demonstrate that any change in the electronic configuration of the neutral clusters gives rise to noticeable changes in the structure. The structures of the neutral, positively and negatively charged clusters are fully optimized, taking the importance of the symmetry into account in all the cases. The changes in vibrational properties are explained keeping in mind the change in the interatomic distances due to any change in the electronic configuration. © World Scientific Publishing Company.

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Journal of Theoretical and Computational Chemistry