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Structure of the self-interstitial in diamond



We report on a study of the structure of the neutral self-interstitial I-0 in diamond, through the use of uniaxial stress measurements and isotope-substitution effects on the optical absorption lines near 1685 and 1859 meV. The stress perturbations are explicable in terms of a center with D-2d symmetry, and the dominant stress-induced perturbations are found to be interactions between the states of the center. The interstate couplings establish that the excited electronic state of the transitions is a doublet, of 5.0+/-0.1 meV splitting, revealing the existence of another electronic state at I-0 that has not been discussed within existing models of the center. The excited-state doublet couples through B-2 deformations, while the well-known ground-state doublet, whose splitting is measured spectroscopically at 7.6+/-0.1 meV, is coupled by B-1 deformations of the center. The data are quantitatively consistent with I-0, in its ground electronic state, tunneling rapidly in a B-1 vibrational mode between equivalent D-2-symmetry configurations, and in its excited electronic state tunneling in a B-2 mode between equivalent C-2v-symmetry configurations; in both cases, the motion is sufficiently rapid for I-0 to have the observed effective D-2d point group

Topics: QC
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