A semiempirical description of functionalized nanodiamonds with NV- color centers

Autor:	Luzanov, A.V., Zhikol, O.A., Omelchenko, I.V., Nizovtsev, A.P., Kilin, S.Ya., Puchkarchuk, A.L., Puchkarchuk, V.A.
Rok vydání:	2016
Předmět:	Materials science 0103 physical sciences Modeling and simulation General Materials Science 02 engineering and technology 021001 nanoscience & nanotechnology 010306 general physics 0210 nano-technology 01 natural sciences
Zdroj:	Functional materials. 23:268-273
ISSN:	2218-2993 1027-5495
DOI:	10.15407/fm23.02.268
Popis:	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 nanodiamond surface. It is shown that only slight spectral shifts occur (batochromic shifts in case of the hydroxylation, and hypsochromic ones in case of the fluorination). The semiempirical approach demonstrates the ability to easily and simply handle nanoclusters with hundreds carbon atoms.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee996e4bc06c80620d59e1485abca680 https://doi.org/10.15407/fm23.02.268 Zobrazit plný text záznamu