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Statements

Subject Item
n2:RIV%2F68378271%3A_____%2F11%3A00366894%21RIV12-AV0-68378271
rdf:type
skos:Concept n14:Vysledek
dcterms: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.
dcterms: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
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
skos:notation
RIV/68378271:_____/11:00366894!RIV12-AV0-68378271
n14:predkladatel
n15:ico%3A68378271
n3:aktivita
n18:P n18:V n18:Z
n3:aktivity
P(GAP304/10/1951), P(KAN200100801), V, Z(AV0Z10100520), Z(AV0Z40400503)
n3:cisloPeriodika
45
n3:dodaniDat
n7:2012
n3:domaciTvurceVysledku
n8:4900804 n8:4909054 n8:2899841 n8:5362628
n3:druhVysledku
n13:J
n3:duvernostUdaju
n20:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
236209
n3:idVysledku
RIV/68378271:_____/11:00366894
n3:jazykVysledku
n11:eng
n3:klicovaSlova
nanodiamond; luminiscence; DFT
n3:klicoveSlovo
n17:DFT n17:nanodiamond n17:luminiscence
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[7AE01297B117]
n3:nazevZdroje
Journal of Materials Chemistry
n3:obor
n12:BM
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
6
n3:projekt
n6:GAP304%2F10%2F1951 n6:KAN200100801
n3:rokUplatneniVysledku
n7:2011
n3:svazekPeriodika
21
n3:tvurceVysledku
Nesladek, M. Kovalenko, Alexander Záliš, Stanislav Petráková, Vladimíra Fendrych, František Kratochvílová, Irena
n3:wos
000296735900018
n3:zamer
n4:AV0Z10100520 n4:AV0Z40400503
s:issn
0959-9428
s:numberOfPages
7
n9:doi
10.1039/C1JM13525B