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Tuning of nanodiamond particles’ optical properties by structural defects and surface modifications: DFT modelling
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SYSNO ASEP 0366894 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Tuning of nanodiamond particles’ optical properties by structural defects and surface modifications: DFT modelling Author(s) Kratochvílová, Irena (FZU-D) RID, ORCID, SAI
Kovalenko, Alexander (FZU-D)
Fendrych, František (FZU-D) RID, ORCID, SAI
Petráková, Vladimíra (FZU-D)
Záliš, Stanislav (UFCH-W) RID, ORCID
Nesladek, M. (BE)Source Title Journal of Materials Chemistry. - : ROYAL SOC CHEMISTRY - ISSN 0959-9428
Roč. 21, č. 45 (2011), s. 18248-18255Number of pages 7 s. Language eng - English Country GB - United Kingdom Keywords nanodiamond ; luminiscence ; DFT Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GAP304/10/1951 GA ČR - Czech Science Foundation (CSF) KAN200100801 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z10100520 - FZU-D (2005-2011) AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000296735900018 DOI 10.1039/C1JM13525B Annotation In this theoretical paper, we interpret and predict the optical properties of nanodiamond (ND) particles containing different luminiscence centres. Specifically, we modelled nitrogen, nickel and chromium embedded into the ND crystal lattice. In the case of nitrogen centres containing ND particles, we also studied the effect of various surface terminations (hydrogen and/or oxygen). The main parameters influencing the NDs’ optical properties were expressed: structure, lowest lying excitation energy, charge distribution, density of states, components of the main orbitals involved in the excitation processes and interatomic interactions properties. Our specific aim is to describe particularly the connection between the physical/chemical properties of ND point perturbations and the optical properties of the whole system. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2012
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