Nitrogen-vacancy defects near the С(100)-(2 × 1) diamond surface

Hydrogen and Oxygen Atoms Interaction with the Point Defects on the C(100):H Diamond Surface

“…Calculations within the semiempirical method are described comprehensively in the papers of Lvova et al, 35,39 Lvova and Ananina 40 and Ponomarev et al 41 For systems with an even and an odd number of electrons, calculations were performed for the singlet and doublet states, respectively.…”