Tuning of nanodiamond particles’ optical properties by structural defects and surface modifications: DFT modelling

0366894 - FZÚ 2012 RIV GB eng J - Journal Article
Kratochvílová, Irena - Kovalenko, Alexander - Fendrych, František - Petráková, Vladimíra - Záliš, Stanislav - Nesladek, M.
Tuning of nanodiamond particles’ optical properties by structural defects and surface modifications: DFT modelling.
Journal of Materials Chemistry. Roč. 21, č. 45 (2011), s. 18248-18255. ISSN 0959-9428
R&D Projects: GA ČR(CZ) GAP304/10/1951; GA AV ČR KAN200100801
Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z40400503
Keywords : nanodiamond * luminiscence * DFT
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 5.968, year: 2011
http://pubs.rsc.org/en/content/articlelanding/2011/JM/C1JM13525B

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.
Permanent Link: http://hdl.handle.net/11104/0006649