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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885141" target="_blank" >RIV/60076658:12520/13:43885141 - isvavai.cz</a>

Výsledek na webu

<a href="http://link.springer.com/article/10.1007%2Fs10853-013-7301-1" target="_blank" >http://link.springer.com/article/10.1007%2Fs10853-013-7301-1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10853-013-7301-1" target="_blank" >10.1007/s10853-013-7301-1</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 clarif

Název v anglickém jazyce

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

Popis výsledku anglicky

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 clarif

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

JOURNAL OF MATERIALS SCIENCE

ISSN

0022-2461

e-ISSN

—

Svazek periodika

48

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

5157-5162

Kód UT WoS článku

000319003300007

EID výsledku v databázi Scopus

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