Email this article Quantum-chemical study of titanium monoxide nanoparticles with structural vacancies
- Authors: Popov I.S.1, Enyashin A.N.1, Rempel A.A.1
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Affiliations:
- Institute of Solid-State Chemistry, Ural Branch
- Issue: Vol 473, No 2 (2017)
- Pages: 71-74
- Section: Physical Chemistry
- URL: https://journals.rcsi.science/0012-5016/article/view/153637
- DOI: https://doi.org/10.1134/S0012501617040054
- ID: 153637
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Abstract
The equilibrium concentration of structural vacancies in titanium monoxide nanoparticles has been calculated by the density functional tight binding (DFTB) method. The effect of vacancy content on the structure, shape, and thermodynamic stability of nanoparticles as well as on their electronic properties has been examined. The results are compared with the known experimental and theoretical data for macrocrystalline TiO state.
About the authors
I. S. Popov
Institute of Solid-State Chemistry, Ural Branch
Author for correspondence.
Email: popov@ihim.uran.ru
Russian Federation, Yekaterinburg, 620990
A. N. Enyashin
Institute of Solid-State Chemistry, Ural Branch
Email: popov@ihim.uran.ru
Russian Federation, Yekaterinburg, 620990
A. A. Rempel
Institute of Solid-State Chemistry, Ural Branch
Email: popov@ihim.uran.ru
Russian Federation, Yekaterinburg, 620990
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