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• W2752807464 abstract "A minireview is presented concerning the old and new tools for interpretation of orbitals and excited states of nanodiamonds with defects. We describe the new orbital localization measures which help us to detect the most localized states within huge arrays of one-electron molecular orbitals in large-scale networks. Additionally, the specific localization measures are defined in the same manner as in our previous works dedicated to the analysis of many-electron states. These are the excitation indices and charge transfer numbers which provide a detailed visual analysis of the electronic excitations. In the present chapter, this machinery is successively applied to the lowest triplet-triplet transitions in nanodiamonds with nitrogen-vacancy color centers. We applied our methods to clusters of different sizes and found that almost limiting values of most electronic properties (e.g., transition energies) are achieved for the nanodiamonds with about 300 carbon atoms. Some specificities of the lowest transitions are considered as well. For instance, depending on the spin of the excited state of the system, dangling atoms at the vacancy vicinity exhibit either a ferromagnetic or an antiferromagnetic coupling type." @default.
• W2752807464 created "2017-09-15" @default.
• W2752807464 creator A5027270436 @default.
• W2752807464 date "2017-01-01" @default.
• W2752807464 modified "2023-09-27" @default.
• W2752807464 title "Localization of Orbitals and Electronic Properties in Nanodiamonds with Color Centers: Semiempirical Models" @default.
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• W2752807464 doi "https://doi.org/10.1007/978-3-319-56422-7_9" @default.
• W2752807464 hasPublicationYear "2017" @default.
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