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The fluorescence of variously terminated nanodiamond particles: Quantum chemical calculations

2010; Wiley; Volume: 207; Issue: 9 Linguagem: Inglês

10.1002/pssa.201000012

1862-6319

Irena Kratochvílová, Alexander Kovalenko, Andrew Taylor, F. Fendrych, V. Řezáčová, Jan Vlček, Stanislav Záliš, Jakub Šebera, Petr Cígler, M Ledvina, Miloš Nesládek,

Ion-surface interactions and analysis

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.