Following the recent identification of a trigonal vacancy–N–H complex in single-crystal chemical vapor deposited diamond, first-principles density functional super-cell and cluster techniques were used to examine the structure and properties of the defect. It was found that a trigonal defect in which H bonded directly to the N atom was unstable, and a planar structure with H bonding to C was instead the ground state. The complex was expected to be thermally stable, as well as optically, magnetically and electrically active. The dynamic properties of the complex were also considered and a trigonal form of the defect, which was made up from a superposition of the 3 equivalent C1h configurations, was tentatively proposed.

The Vacancy–Nitrogen–Hydrogen Complex in Diamond - a Potential Deep Center in Chemical Vapor Deposited Material. J.P.Goss, P.R.Briddon, R.Jones, S.Sque: Journal of Physics - Condensed Matter, 2003, 15[39], S2903-11