Abstract
AbstractDensity functional theory was used to determine selected experimentally observable properties of the and point defects in diamond. We report that the symmetry of the defects are and retrospectively with the hydrogen(s) saturating carbon radicals that are produced when the vacancy is formed. has an accessible negative charge state if the Fermi energy lies above around 2.4 above the valence band top, as contains only species with their valence satisfied, only the neutral charge state of this species is thermodynamically stable. We predict that N2 VH0 would be detectable in infrared, with a C–H stretch mode around 3050 for the neutral species, shifting to 2700 in the negative charge state. is also expected to be visible in infrared, with the presence of two, sterically interacting H atoms resulting in peaks with higher wave numbers, being around 3370 and 3540 for the anti‐symmetric and symmetric stretch modes, respectively. Similarities can be drawn between the bandstructures of and the isoelectronic N centre, from which we predict the likely electronic optical transition for this centre. is expected to not give rise to any sharp electronic transitions.
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