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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/13468

Title: Tuning of nanodiamond particles' optical properties by structural defects and surface modifications: DFT modelling
Authors: Kratochvilova, Irena
Kovalenko, Alexander
Fendrych, Frantisek
Petrakova, Vladimira
Zalis, Stanislav
Nesladek, Milos
Issue Date: 2011
Citation: JOURNAL OF MATERIALS CHEMISTRY, 21 (45), p. 18248-18255
Abstract: In this theoretical paper, we interpret and predict the optical properties of nanodiamond (ND) particles containing different luminescence 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.
Notes: [Kratochvilova, Irena; Kovalenko, Alexander; Fendrych, Frantisek; Petrakova, Vladimira] Acad Sci Czech Republ Vvi, Inst Phys, CZ-18221 Prague 8, Czech Republic. [Kovalenko, Alexander] Czech Tech Univ, Fac Nucl Sci & Phys Engn, CZ-11519 Prague, Czech Republic. [Petrakova, Vladimira] Czech Tech Univ, Fac Biomed Engn, CZ-27201 Kladno, Czech Republic. [Nesladek, Milos] AS CR, Vvi, J Heyrovsky Inst Phys Chem, CZ-18223 Prague 8, Czech Republic.
URI: http://hdl.handle.net/1942/13468
DOI: 10.1039/c1jm13525b
ISI #: 000296735900018
ISSN: 0959-9428
Category: A1
Type: Journal Contribution
Appears in Collections: Research publications

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