This paper reports the calculated relaxed lattice configurations and corresponding electronic and magnetic structures, and Raman frequencies of two divacancies in diamond, V2 and VC=CV, in which the vacancies are first and third neighbours, respectively. The calculations are formulated within a supercell approach to local defects in crystalline solids, here 64- and 128-atom unit cells and based largely on the B3LYP one-electron approximation constructed from an all-electron Gaussian basis set. Three important findings are first, that, of the four possible spin states, Sz= 0, 1, 2, 3, the singlet is predicted to be lowest in energy for both divacancies; second, that the singlet state of V2 is ∼ 1.7 eV lower in energy than that in VC=CV; and third, that the Raman peak at 1628 cm- 1 in defective diamond can be ascribed to the presence of a C=C double bond, as in the singlet state of VC=CV. © 2018, Springer-Verlag GmbH Germany, part of Springer Nature.
Looking for sp2carbon atoms in diamond: a quantum mechanical study of interacting vacancies
Sansone, Giuseppe;Salustro, Simone;Maschio, Lorenzo;Dovesi, Roberto
2018-01-01
Abstract
This paper reports the calculated relaxed lattice configurations and corresponding electronic and magnetic structures, and Raman frequencies of two divacancies in diamond, V2 and VC=CV, in which the vacancies are first and third neighbours, respectively. The calculations are formulated within a supercell approach to local defects in crystalline solids, here 64- and 128-atom unit cells and based largely on the B3LYP one-electron approximation constructed from an all-electron Gaussian basis set. Three important findings are first, that, of the four possible spin states, Sz= 0, 1, 2, 3, the singlet is predicted to be lowest in energy for both divacancies; second, that the singlet state of V2 is ∼ 1.7 eV lower in energy than that in VC=CV; and third, that the Raman peak at 1628 cm- 1 in defective diamond can be ascribed to the presence of a C=C double bond, as in the singlet state of VC=CV. © 2018, Springer-Verlag GmbH Germany, part of Springer Nature.File | Dimensione | Formato | |
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