Abstract
Our study provides the results of quantum-chemical calculations of nitrogen-vacancy complexes on the clean and hydrogenated C(100)-(2 × 1) diamond surface with varying positions of the complexes in six near-surface layers. It was found that the most stable negatively charged NV center is a complex consisting of an impurity defect in the fourth layer and a vacancy in the third layer under the dimer row. It is shown that the spin density distribution for such a defect is similar to the distribution for a NV complex in the bulk of diamond.
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