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Modeling of the atomic structure and thermal stability of titanium monoxide nanocrystals

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Abstract

The morphology, energy stability, and thermal behavior of the family of hypothetical extended nanocrystals (NCs) of titanium monoxide TiO are studied using the pair potential model. The increasing number of the walls enhances the stability of hollow TiO crystals having prismatic morphology. However, molecular-dynamic simulation shows that the regular structure of the NCs degrades even under the ambient conditions (300 K); most likely, extended nanostructures with the titanium monoxide stoichiometry (Ti/O = 1) will be manufactured in the form of amorphous nanofibers.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, ul. Pervomaiskaya 91, Yekaterinburg, 620219, Russia

    A. N. Enyashin & A. L. Ivanovskii

Authors
  1. A. N. Enyashin
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  2. A. L. Ivanovskii
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Additional information

Original Russian Text © A.N. Enyashin, A.L. Ivanovskii, 2006, published in Zhurnal Neorganicheskoi Khimii, 2006, Vol. 51, No. 8, pp. 1387–1391.

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Enyashin, A.N., Ivanovskii, A.L. Modeling of the atomic structure and thermal stability of titanium monoxide nanocrystals. Russ. J. Inorg. Chem. 51, 1302–1306 (2006). https://doi.org/10.1134/S0036023606080171

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  • DOI: https://doi.org/10.1134/S0036023606080171

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