"RIV/68378271:_____/11:00366894" . "Nesladek, M." . . "7"^^ . . "nanodiamond; luminiscence; DFT"@en . "Kovalenko, Alexander" . . . "21" . . "Z\u00E1li\u0161, Stanislav" . "10.1039/C1JM13525B" . "45" . . . . "Petr\u00E1kov\u00E1, Vladim\u00EDra" . "0959-9428" . . . . "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\u2019 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 . "6"^^ . . . "Tuning of nanodiamond particles\u2019 optical properties by structural defects and surface modifications: DFT modelling"@en . . "P(GAP304/10/1951), P(KAN200100801), V, Z(AV0Z10100520), Z(AV0Z40400503)" . . . "RIV/68378271:_____/11:00366894!RIV12-AV0-68378271" . . "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\u2019 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." . . "[7AE01297B117]" . "Tuning of nanodiamond particles\u2019 optical properties by structural defects and surface modifications: DFT modelling"@en . . "Tuning of nanodiamond particles\u2019 optical properties by structural defects and surface modifications: DFT modelling" . . "4"^^ . "Fendrych, Franti\u0161ek" . "236209" . "000296735900018" . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . . . . "Journal of Materials Chemistry" . "Tuning of nanodiamond particles\u2019 optical properties by structural defects and surface modifications: DFT modelling" . "Kratochv\u00EDlov\u00E1, Irena" . .