A theoretical investigation was made of the properties of Ni-related active centers found in synthetic diamond. The atomic configurations, symmetries, and energetics of isolated Ni and Ni–B pairs were computed by using a total-energy ab initio methodology. The results were explained in terms of experimental results for NIRIM active centers.

A Theoretical Model for the Nickel-Related Defect Centers in Diamond. R.Larico, W.V.M.Machado, L.V.C.Assali, J.F.Justo: Diamond and Related Materials, 2005, 14[3-7], 380-2