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Structure of Ti N (N = 6–15) titanium cluster isomers

  • Atoms, Molecules, Optics
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Abstract

The atomic structures of various isomers of free Ti N (N = 6–15) titanium clusters have been studied by molecular dynamics using the many-body interaction potential in the tight binding model. The following parameters of the cluster structure have been calculated: average bond length and energy, coordination number, and frequencies (probabilities) of their appearance. An increase in the cluster size N is accompanied by increased values of these parameters. It is established that the frequency of appearance of an isomer with a given N value increases with the bond energy. The most probable structures of clusters with N = 10–15 correspond to maximum values of the atomic structure parameters among all isomers of a given size.

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Authors and Affiliations

  1. Ogarev Mordovia State University, Saransk, 430005, Russia

    N. A. Pan’kin

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  1. N. A. Pan’kin
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Correspondence to N. A. Pan’kin.

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Original Russian Text © N.A. Pan’kin, 2014, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2014, Vol. 145, No. 6, pp. 976–983.

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Pan’kin, N.A. Structure of Ti N (N = 6–15) titanium cluster isomers. J. Exp. Theor. Phys. 118, 856–862 (2014). https://doi.org/10.1134/S106377611405015X

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  • DOI: https://doi.org/10.1134/S106377611405015X

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