About: Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal

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About: Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://link.springer.com/article/10.1007%2Fs10853-013-7301-1
Description	A comprehensive theoretical density functional theory (DFT) study of the electronic crystal structure, bonding properties, electron charge density of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystals were performed. The exchange and correlation potential was described within a framework of the local density approximation (LDA) by Ceperley-Alder and gradient approximation (GGA) based on exchange-correlation energy optimization to calculate the total energy. In addition, we have used Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnson potential (mBJ) for the electronic crystal structure, bonding properties, electron charge density calculations. There is systematically increasing in the energy gap from 2.25 eV (LDA), 2.34 eV (GGA), 2.50 eV (EV-GGA), 2.96 eV (mBJ). Our calculations show that this crystal possess direct energy gap. Furthermore, the electronic charge density space distribution contours in the (1 1 0) crystallographic plane clarifies the nature of chemical bonding. A comprehensive theoretical density functional theory (DFT) study of the electronic crystal structure, bonding properties, electron charge density of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystals were performed. The exchange and correlation potential was described within a framework of the local density approximation (LDA) by Ceperley-Alder and gradient approximation (GGA) based on exchange-correlation energy optimization to calculate the total energy. In addition, we have used Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnson potential (mBJ) for the electronic crystal structure, bonding properties, electron charge density calculations. There is systematically increasing in the energy gap from 2.25 eV (LDA), 2.34 eV (GGA), 2.50 eV (EV-GGA), 2.96 eV (mBJ). Our calculations show that this crystal possess direct energy gap. Furthermore, the electronic charge density space distribution contours in the (1 1 0) crystallographic plane clarifies the nature of chemical bonding. (en)
Title	Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal (en)
skos:prefLabel	Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal (en)
skos:notation	RIV/60076658:12520/13:43885141!RIV14-MSM-12520___
http://linked.open...avai/predkladatel	Fakulta rybářství a ochrany vod
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024)
http://linked.open...iv/cisloPeriodika	15
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Fakulta rybářství a ochrany vod
http://linked.open...dnocenehoVysledku	72430
http://linked.open...ai/riv/idVysledku	RIV/60076658:12520/13:43885141
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hydrogen-bond (en)
http://linked.open.../riv/klicoveSlovo	hydrogen-bond
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[CEA3E82B55E7]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF MATERIALS SCIENCE
http://linked.open...in/vavai/riv/obor	BH
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	48
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Auluck, S. Kityk, I. V. Kamarudin, H.
http://linked.open...ain/vavai/riv/wos	000319003300007
issn	0022-2461
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s10853-013-7301-1
http://localhost/t...ganizacniJednotka	12520

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