The divacancy V2 and V–C=C–V configurations on the diamond surface: quantum-chemical simulation

Abstract

This paper presents the results for the quantum-chemical modeling of V 2 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 V 2 and V -C = C -V divacancy defects are shown to change the mechanism and energy characteristics of molecular adsorption.