NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2018, 9 (1), P. 61–63
Hemisorption of hydrogen on the diamond surface containing a “boron + vacancy” defect
O.Yu. Ananina – Physical Faculty, Zaporizhzhya National University, Zaporizhzhya, Ukraine; ananyina@znu.edu.ua
O.V. Ponomarev – Technological Institute for Superhard and Novel Carbon Materials, Troitsk, Moscow, Russia; oleg.ponomarev@phystech.edu
A. I. Ryazanova – Technological Institute for Superhard and Novel Carbon Materials, Troitsk, Moscow; Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, Russia; ryazanova@phystech.edu
N. A. Lvova – Technological Institute for Superhard and Novel Carbon Materials, Troitsk, Moscow; Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, Russia; nlvova@tisnum.ru
In this paper, we present the results of quantum-chemical modeling for atomic hydrogen adsorption on the C(100)–(2 × 1) diamond surface containing a “boron + monovacancy” complex defect. We also provide a comparison of the energy characteristics of adsorption (activation energy and adsorption heat) for an ordered diamond surface, graphene surface, and a surface containing a “boron + monovacancy” complex defect.
Keywords: C(100)–(2 × 1) diamond surface, quantum-chemical modeling, complex defect, BV-complex, adsorption.
PACS 68.43.-h, 81.05.ug, 03.67.Lx
DOI 10.17586/2220-8054-2018-9-1-61-63
