NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2016, 7 (1), P. 87–92
The divacancy V2 and V – C = C – V configurations on the diamond surface: quantum-chemical simulation
O.Yu. Ananina – Zaporizhzhya National University, Physical Faculty, Zaporizhzhya, Ukraine; firstname.lastname@example.org
N. A. Lvova – Technological Institute for Superhard and Novel Carbon Materials, Troitsk, Moscow, Russia; email@example.com
E.V. Severina – Zaporizhzhya National University, Physical Faculty, Zaporizhzhya, Ukraine; firstname.lastname@example.org
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.
Keywords: diamond surface, divacancy defect, electronic properties, adsorption properties.
PACS 68.43.h, 81.05.ug, 03.67.Lx