Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory

0434702 - FZÚ 2018 RIV CZ eng C - Konferenční příspěvek (zahraniční konf.)
Jirásek, Vít - Kozak, Halyna - Remeš, Zdeněk - Kromka, Alexander
Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory.
NANOCON 2014, 6th International Conference. Ostrava: Tanger Ltd, 2015, s. 59-63. ISBN 978-80-87294-53-6.
[International Conference NANOCON /6./. Brno (CZ), 05.11.2014-07.11.2014]
Grant CEP: GA ČR GPP205/12/P331; GA ČR(CZ) GA14-04790S; GA MŠMT(CZ) LD14011
Institucionální podpora: RVO:68378271
Klíčová slova: diamond nanoparticles * functionalized diamond surface * density functional theory * vibrational spectra * FTIR
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)

Diamond nanoparticles (DNPs) are an interesting class of nanomaterials, which has many unique properties. Their applications in medicine and molecular biology have been mentioned. The DNPs were reviewed in sense of their surface chemistry and a range of analytic techniques was pointed out. The experimental analysis can be enhanced by theoretical models based on the first principles. An approach to theoretical analysis of infrared spectra was introduced. As an example, a part of FTIR spectra of the oxidized DNPs was interpreted by means of the DFT theory. The calculation of the C=O stretch vibrational frequencies of carboxylic and anhydride groups on certain model clusters enabled to explain the shift and splitting of the measured spectral bands.
Trvalý link: http://hdl.handle.net/11104/0238683