Colored nitrogen-vacancy centers in nanosize diamonds (~5 nm) are promising probe materials, because their optical transitions are sensitive to mechanical, vibrational and spin changes in the surroundings. Despite of this, a deep knowledge of the structure and surface layout of these systems is still missing. In this work, a density functional theory (DFT) based approach is used to study the nanodiamond surface reorganization. Quantum dot models, with and without full passivation of surface carbon atoms, are prepared, optimized and compared. Electronic transitions in the carbon K-edge region are computed using the energy-specific time dependent DFT method. The predicted X-ray absorption spectra are presented and analyzed. The surface reorganization is shown to strongly modify the density of state and the electronic characteristics of surface states. As a result, there is a distinct absorption peak in the carbon K-edge region that can be correlated to the nature of surface state and the size of quantum dots.

Surface reorganization and x-ray spectra of nitrogen-vacancy containing nanodiamonds

254th National Meeting (2017)

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