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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 | Source: | 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. | Keywords: | DFT; luminescence; nanodiamond particles; NV centers | Document URI: | http://hdl.handle.net/1942/11314 | ISSN: | 1862-6300 | e-ISSN: | 1862-6319 | DOI: | 10.1002/pssa.201000012 | ISI #: | 000282766100007 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2011 |
Appears in Collections: | Research publications |
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