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

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