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Parameters affecting the luminescence of nanodiamond particles: Quantum chemical calculations
Author(s) -
Kovalenko A.,
Petráková V.,
Ashcheulov P.,
Záliš S.,
Nesládek M.,
Kraus I.,
Kratochvílová I.
Publication year - 2012
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201200015
Subject(s) - nanodiamond , luminescence , diamond , materials science , density functional theory , chemical physics , fluorine , nanotechnology , nitrogen , hydrogen , chemistry , chemical engineering , optoelectronics , computational chemistry , metallurgy , organic chemistry , engineering
In this article, theoretical interpretation and prediction of the optical properties of nanodiamond (ND) particles', containing various luminescence centers, was made. Particularly, nitrogen, and chromium atoms embedded into the diamond crystal lattice were modeled. In the case of nitrogen centers containing ND particles, the effect of various surface terminations (hydrogen and/or oxygen, fluorine) was also studied. To get a qualitative better understanding of the complicated and specific process of ND particles, luminescence using density functional theory, were modeled processes and states influencing the luminescence of ND particles.