The divacancy V2 and V – C = C – V configurations on the diamond surface: quantum-chemical simulation
https://doi.org/10.17586/2220-8054-2016-7-1-87-92
Abstract
This paper presents the results for the quantum-chemical modeling of V2 and V – C = C – V divacancy defects configurations on the C(111) – 2×1 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 V2 and V – C = C – V divacancy defects are shown to change the mechanism and energy characteristics of molecular adsorption.
About the Authors
O. Yu. Ananina
Zaporizhzhya National University, Physical Faculty
Ukraine
Ukraine
Zaporizhzhya
N. A. Lvova
Technological Institute for Superhard and Novel Carbon Materials
Russian Federation
Russian Federation
Troitsk, Moscow
E. V. Severina
Zaporizhzhya National University, Physical Faculty
Ukraine
Ukraine
Zaporizhzhya
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Review
For citations:
Ananina O.Yu., Lvova N.A., Severina E.V. The divacancy V2 and V – C = C – V configurations on the diamond surface: quantum-chemical simulation. Nanosystems: Physics, Chemistry, Mathematics. 2016;7(1):87-92. https://doi.org/10.17586/2220-8054-2016-7-1-87-92
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