A semiempirical description of functionalized nanodiamonds with NV- color centers

• Published in: Functional Materials
• Date: 2016
• Main Authors: Luzanov, A.V., Zhikol, O.A., Omelchenko, I.V., Nizovtsev, A.P., Kilin, S.Ya., Puchkarchuk, A.L., Puchkarchuk, V.A.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2016
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120630
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: A semiempirical description of functionalized nanodiamonds with NV- color centers / A.V. Luzanov, O.A. Zhikol, I.V. Omelchenko, A.P. Nizovtsev, S.Ya. Kilin, A.L. Puchkarchuk, V.A. Puchkarchuk // Functional Materials. — 2016. — Т. 23, № 2. — С. 268-273. — Бібліогр.: 29 назв. — англ.

Possibilities of semiempirical AM1 method in descripting the nanodiamond spectral properties are investigated with the stress on the relevant functionalized systems containing nitrogen-vacancy color centers. We studied two types of functionalization - hydroxylation and fluorination of the nanodiamon...