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

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About: Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory (en)
skos:prefLabel	Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory Interpretation of the C=O band of modified diamond nanoparticles by means of DFT theory (en)
skos:notation	RIV/68378271:_____/14:00434702!RIV15-GA0-68378271
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA14-04790S), P(GPP205/12/P331), P(LD14011)
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Remeš, Zdeněk Kromka, Alexander Jirásek, Vít Kozak, Halyna
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Fyzikální ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	22526
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/14:00434702
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	diamond nanoparticles; functionalized diamond surface; density functional theory; vibrational spectra; FTIR (en)
http://linked.open.../riv/klicoveSlovo	vibrational spectra functionalized diamond surface FTIR diamond nanoparticles density functional theory
http://linked.open...ontrolniKodProRIV	[93FA21D87364]
http://linked.open...v/mistoKonaniAkce	Brno
http://linked.open...i/riv/mistoVydani	Ostrava
http://linked.open...i/riv/nazevZdroje	NANOCON 2014 Conference Proceedings
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Electronic and optical properties of hybrid nanostructures Characterization of organic monolayers on diamond surface by infrared absorption spectroscopy Engineering Bulk and Surface of Diamond Nano-Objects for Biomedicine
http://linked.open...UplatneniVysledku	2014
http://linked.open...iv/tvurceVysledku	Kromka, Alexander Remeš, Zdeněk Jirásek, Vít Kozak, Halyna
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/zahajeniAkce	2014-11-05 (xsd:date)
number of pages	5 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Tanger s.r.o.
https://schema.org/isbn	978-80-87294-55-0

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