Original title: Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory
Authors: Jirásek, Vít ; Kozak, Halyna ; Remeš, Zdeněk ; Kromka, Alexander
Document type: Papers
Conference/Event: International Conference NANOCON /6./, Brno (CZ), 2014-11-05 / 2014-11-07
Year: 2015
Language: eng
Abstract: 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.
Keywords: density functional theory; diamond nanoparticles; FTIR; functionalized diamond surface; vibrational spectra
Project no.: GPP205/12/P331 (CEP), GA14-04790S (CEP), LD14011 (CEP)
Funding provider: GA ČR, GA ČR, GA MŠk
Host item entry: NANOCON 2014, 6th International Conference, ISBN 978-80-87294-53-6

Institution: Institute of Physics AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0238683

Permalink: http://www.nusl.cz/ntk/nusl-177574


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Research > Institutes ASCR > Institute of Physics
Conference materials > Papers
 Record created 2014-11-13, last modified 2019-10-20


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