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PAPERS, PRESENTED AT THE CONFERENCE
The divacancy $\mathrm{V}_2$ and $\mathrm{V}-\mathrm{C}=\mathrm{C}-\mathrm{V}$ configurations on the diamond surface:
quantum-chemical simulation
O. Yu. Ananinaa, N. A. Lvovab, E. V. Severinaa a Zaporizhzhya National University, Physical Faculty, Zaporizhzhya, Ukraine
b Technological Institute for Superhard and Novel Carbon Materials, Troitsk, Moscow, Russia
Abstract:
This paper presents the results for the quantum-chemical modeling of $\mathrm{V}_2$ and $\mathrm{V}-\mathrm{C}=\mathrm{C}-\mathrm{V}$ divacancy defects configurations on the $\mathrm{C}(111)-2\times1$ diamond surface. We provide calculations for the geometric, electronic, and energy characteristics for these configurations. Energy characteristics of water and hydrogen molecule adsorption on the surface with divacancy defects are estimated. The presence of $\mathrm{V}_2$ and $\mathrm{V}-\mathrm{C}=\mathrm{C}-\mathrm{V}$ divacancy defects are shown to change the mechanism and energy characteristics of molecular adsorption.
Keywords:
diamond surface, divacancy defect, electronic properties, adsorption properties.
Received: 20.11.2015
Citation:
O. Yu. Ananina, N. A. Lvova, E. V. Severina, “The divacancy $\mathrm{V}_2$ and $\mathrm{V}-\mathrm{C}=\mathrm{C}-\mathrm{V}$ configurations on the diamond surface:
quantum-chemical simulation”, Nanosystems: Physics, Chemistry, Mathematics, 7:1 (2016), 87–92
Linking options:
https://www.mathnet.ru/eng/nano174 https://www.mathnet.ru/eng/nano/v7/i1/p87
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Abstract page: | 31 | Full-text PDF : | 13 |
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