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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/11314

Title: The fluorescence of variously terminated nanodiamond particles: Quantum chemical calculations
Authors: Kratochvilova, I.
Kovalenko, A.
Taylor, A.
Fendrych, F.
Rezacova, V.
Vlcek, J.
Zalis, S.
Sebera, J.
Cigler, P.
Ledvina, M.
NESLADEK, Milos
Issue Date: 2010
Publisher: WILEY-V C H VERLAG GMBH
Citation: PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 207(9). p. 2045-2048
Abstract: Nanodiamond is a novel and promising material for in vitro and in vivo imaging in living cells. In this work, we studied (using quantum chemical calculation methods) how the various surface terminations affect the conditions for the fluorescence of nitrogen-vacancy (NV) centers in nanodiamond particles. We worked with clusters containing between 35 and 86 atoms of carbon containing NV centers with different charge states of their vacancies (NV-and NV0) and with different terminations: OH, H, NH2, carbonyl, carboxyl, and hydroxyl groups. The systems under study were modeled by DFT-based calculations using the Gaussian 09 and Turbomole-5.10 program packages. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheimo
Notes: [Kratochvilova, I.; Kovalenko, A.; Taylor, A.; Fendrych, F.; Rezacova, V.; Vlcek, J.] Acad Sci Czech Republic, Inst Phys, Prague 18221 8, Czech Republic. [Rezacova, V.] Czech Tech Univ, Fac Biomed Engn, Kladno 27201 2, Czech Republic. [Zalis, S.; Sebera, J.] AS CR, J Heyrovsky Inst Phys Chem, Prague 18223 8, Czech Republic. [Cigler, P.; Ledvina, M.] AS CR, Inst Organ Chem & Biochem, Prague 16610 6, Czech Republic. [Nesladek, M.] Hasselt Univ, Inst Mat Res IMO, B-3590 Diepenbeek, Belgium.
URI: http://hdl.handle.net/1942/11314
DOI: 10.1002/pssa.201000012
ISI #: 000282766100007
ISSN: 1862-6300
Category: A1
Type: Journal Contribution
Validation: ecoom, 2011
Appears in Collections: Research publications

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