Název: Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory
Autoři: Jirásek, Vít ; Kozak, Halyna ; Remeš, Zdeněk ; Kromka, Alexander
Typ dokumentu: Příspěvky z konference
Konference/Akce: International Conference NANOCON /6./, Brno (CZ), 2014-11-05 / 2014-11-07
Rok: 2015
Jazyk: eng
Abstrakt: 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.
Klíčová slova: density functional theory; diamond nanoparticles; FTIR; functionalized diamond surface; vibrational spectra
Číslo projektu: GPP205/12/P331 (CEP), GA14-04790S (CEP), LD14011 (CEP)
Poskytovatel projektu: GA ČR, GA ČR, GA MŠk
Zdrojový dokument: NANOCON 2014, 6th International Conference, ISBN 978-80-87294-53-6

Instituce: Fyzikální ústav AV ČR (web)
Informace o dostupnosti dokumentu: Dokument je dostupný v příslušném ústavu Akademie věd ČR.
Původní záznam: http://hdl.handle.net/11104/0238683

Trvalý odkaz NUŠL: http://www.nusl.cz/ntk/nusl-177574


Záznam je zařazen do těchto sbírek:
Věda a výzkum > AV ČR > Fyzikální ústav
Konferenční materiály > Příspěvky z konference