“Boron + vacancy” complexes on the hydrogenated diamond surface С(100)-(2×1)

The paper presents the results of quantum-chemical modeling of structural and electronic states of “boron + vacancy” complex defects on the hydrogenated and clean diamond surface, with a variation in the position of BV complexes in the upper six surface layers. Neutral, positive and negatively charged states of the complexes are considered. Two different positions of impurity and intrinsic defects in the composition of the BV complex have been considered for the third and fourth layers: under the dimer row and between the rows. The influence of the surface passivation on the position of BV complexes on the energy scale is analyzed. It has been found that hydrogenation of the surface leads to a change in the configuration of the most stable BV complex. The formation of a local graphite-like structure with π-conjugation is the main stabilizing factor for the defect structures, regardless of the considered charge state. It was shown that the distribution of the spin density of the studied negative BV complexes located directly in the near-surface layers of the clean and hydrogenated surface is similar to the spin properties of complexes in the bulk of diamond.