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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Tuning of nanodiamond particles’ optical properties by structural defects and surface modifications: DFT modelling Tuning of nanodiamond particles’ optical properties by structural defects and surface modifications: DFT modelling (en)
skos:prefLabel	Tuning of nanodiamond particles’ optical properties by structural defects and surface modifications: DFT modelling Tuning of nanodiamond particles’ optical properties by structural defects and surface modifications: DFT modelling (en)
skos:notation	RIV/68378271:_____/11:00366894!RIV12-AV0-68378271
http://linked.open...avai/riv/aktivita	P V Z
http://linked.open...avai/riv/aktivity	P(GAP304/10/1951), P(KAN200100801), V, Z(AV0Z10100520), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	45
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Kratochvílová, Irena Fendrych, František Petráková, Vladimíra Kovalenko, Alexander
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Fyzikální ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	236209
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/11:00366894
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	nanodiamond; luminiscence; DFT (en)
http://linked.open.../riv/klicoveSlovo	nanodiamond luminiscence DFT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[7AE01297B117]
http://linked.open...i/riv/nazevZdroje	Journal of Materials Chemistry
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Bioactive Biocompatible Surfaces and Novel Nanostructured Composites for Applications to Medicine and Drug Delivery Nanoliposomes for development of recombinant vaccines and targetted immunotherapeutics
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	21
http://linked.open...iv/tvurceVysledku	Kratochvílová, Irena Záliš, Stanislav Kovalenko, Alexander Fendrych, František Nesladek, M. Petráková, Vladimíra
http://linked.open...ain/vavai/riv/wos	000296735900018
http://linked.open...n/vavai/riv/zamer	Specific effects in condensed systems with reduced dimension and broken symmetry Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0959-9428
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/C1JM13525B

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