Abstract
The electronic states of nickel in diamond were calculated by a discrete-variational Xα (DV-Xα) method. Model clusters used for substitutional and interstitial Ni sites were [ NiC28H36]- ( Ni\\sits- center) and [NiC30H40]+ ( Nii+ center), respectively. Superhyperfine constants for electron paramagnetic resonance (EPR) spectra were estimated from results of DV-Xα calculation and were compared with measured values. A triply degenerate state with total spin S=3/2 appears in the Nis--center and a half-filled doubly degenerate state with total spin S=1/2 appears in the Nii+-center. The total spin and electron occupancy of these clusters agree with the assignments of the EPR spectra. The electron population analysis result indicated that the Ni+ ion at the tetrahedral interstitial site formed more ionic bonding than the Ni- ion at the substitutional site. Superhyperfine interactions between Ni and the nearest-neighbor carbons were calculated as a function of Ni–C bond length, suggesting that a lattice relaxation occurred for the Ni–C bond to be elongated in the Nis- center.
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