About theoretical peculiarities of lowest excitations in modified nanodiamond color centers

Abstract

The moderate-size carbon nanoclusters with paramagnetic color centers are studied by using a rather good-working simplified scheme of CNDOL type. Various electronic structure aspects of the clusters are studied. These are the localization of molecular orbitas, the electronic excitation localization and charge-transfer structure of the lowest triplet-triplet transitions, spin density distributions and spin correlations in the ground and excited states. The comparison is made between the respective characteristics of the diamondoid with nitrogen-vacancy (NV⁻) and oxygen-vacancy color centers. It is shown that in the asymmetrical NV⁻ center, significant variations of excitation localization and charge/spin transfer take place whereas the energetic properties vary slightly.