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|Title: ||Tuning of nanodiamond particles' optical properties by structural defects and surface modifications: DFT modelling|
|Authors: ||Kratochvilova, Irena|
|Issue Date: ||2011|
|Publisher: ||ROYAL SOC CHEMISTRY|
|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.|
|ISI #: ||000296735900018|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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