Issue 45, 2011

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

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.

Graphical abstract: Tuning of nanodiamond particles' optical properties by structural defects and surface modifications: DFT modelling

Additions and corrections

Article information

Article type
Paper
Submitted
24 Jul 2011
Accepted
19 Sep 2011
First published
17 Oct 2011

J. Mater. Chem., 2011,21, 18248-18255

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

I. Kratochvílová, A. Kovalenko, F. Fendrych, V. Petráková, S. Záliš and M. Nesládek, J. Mater. Chem., 2011, 21, 18248 DOI: 10.1039/C1JM13525B

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