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The fluorescence of variously terminated nanodiamond particles: Quantum chemical calculations
Author(s) -
Kratochvílová I.,
Kovalenko A.,
Taylor A.,
Fendrych F.,
Řezáčová V.,
Vlček J.,
Záliš S.,
Šebera J.,
Cígler P.,
Ledvina M.,
Nesládek M.
Publication year - 2010
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.201000012
Subject(s) - nanodiamond , fluorescence , materials science , quantum chemical , vacancy defect , nanotechnology , carbon fibers , chemical physics , photochemistry , chemistry , molecule , diamond , crystallography , organic chemistry , physics , optics , composite material , composite number
Abstract Nanodiamond is a novel and promising material for in vitro and in vivo imaging in living cells. In this work, we studied (using quantum chemical calculation methods) how the various surface terminations affect the conditions for the fluorescence of nitrogen‐vacancy (NV) centers in nanodiamond particles. We worked with clusters containing between 35 and 86 atoms of carbon containing NV centers with different charge states of their vacancies (NV − and NV 0 ) and with different terminations: OH, H, NH 2 , carbonyl, carboxyl, and hydroxyl groups. The systems under study were modeled by DFT‐based calculations using the Gaussian 09 and Turbomole‐5.10 program packages.