Hemisorption of hydrogen on the diamond surface containing a “boron + vacancy” defect

In this paper, we present the results of quantum-chemical modeling for atomic hydrogen adsorption on the C(100)–(2 $\times$ 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.