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Fluorescence of variously terminated nanodiamond particles: quantum chemical calculations
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SYSNO ASEP 0348149 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Fluorescence of variously terminated nanodiamond particles: quantum chemical calculations Author(s) Kratochvílová, Irena (FZU-D) RID, ORCID, SAI
Kovalenko, Alexander (FZU-D)
Taylor, Andrew (FZU-D) RID, ORCID
Fendrych, František (FZU-D) RID, ORCID, SAI
Řezáčová, V. (CZ)
Vlček, Jan (FZU-D) RID, ORCID
Záliš, Stanislav (UFCH-W) RID, ORCID
Šebera, Jakub (UFCH-W) ORCID, RID
Cígler, Petr (UOCHB-X) RID, ORCID
Ledvina, Miroslav (UOCHB-X) RID
Nesladek, M. (BE)Source Title Physica Status Solidi A : Applications and Materials Science. - : Wiley - ISSN 1862-6300
Roč. 207, č. 9 (2010), s. 2045-2048Number of pages 4 s. Language eng - English Country DE - Germany Keywords nanodiamond particles, ; NV centers ; luminescence ; DFT Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GA203/08/1594 GA ČR - Czech Science Foundation (CSF) KAN401770651 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) KAN200100801 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) KAN100400702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GAP304/10/1951 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z10100520 - FZU-D (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000282766100007 DOI 10.1002/pssa.201000012 Annotation Nanodiamond is a novel and promising material for in-vitro and in-vivo imaging in living cells. In this work we study (using quantum chemical calculation methods) how the various surface terminations affect conditions for fluorescence of Nitrogen-vacancy (NV) centers in nanodiamond particles. We worked with clusters containing from 35 to 86 atoms of carbon containing NV centers with different charge states of vacancies (NV- & NV0) and with different terminations: OH, H, NH2, carbonyl, carboxyl and hydroxyl groups. Systems under study were modelled by DFT based calculations using Gaussian 09 and Turbomole-5.10. program packages. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2011
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