Properties of nickel nitrogen complexes in diamond: stability and electronic structure

摘要

We examine the properties of transition metal-nitrogen complexes in diamond using ab initio density functional theory. We concentrate on two classes of NiN complex: the low symmetry semi-vacancy NE{sub}n centres and the higher symmetry AB{sub}n centres. The first of these have been examined with regard to stability and electronic structure. We find that the stability of the various NE{sub}n isomers lends confirmation to theories about the formation of these centres. The electronic structure of these centres is also not as simple as believed: the vacancy model may be preferred to that of Ludwig and Woodbury. The new AB{sub}n centres are also stable; their electronic behaviour is rather more traditional, favouring largely the scheme of Ludwig-Woodbury.