Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond

Abstract

Quantum chemical calculations of geometric and electronic structure and vertical transition energies for several low-lying excited states of the neutral and negatively charged nitrogen-vacancy point defect in diamond (NV(0) and NV(-)) have been performed employing various theoretical methods and basis sets and using finite model NC(n)H(m) clusters. Unpaired… (More)
DOI: 10.1002/jcc.21042

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