Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb(7)S(8)Br(2)](AlCl(4))(3)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F11%3A43881956" target="_blank" >RIV/60076658:12640/11:43881956 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.3583674" target="_blank" >http://dx.doi.org/10.1063/1.3583674</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.3583674" target="_blank" >10.1063/1.3583674</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb(7)S(8)Br(2)](AlCl(4))(3)

Popis výsledku v původním jazyce

The present calculations were performed using all-electron full potential linearized augmented plane wave method based on the density functional theory. We have optimized the structure of the double-cubane single crystal [Sb(7)S(8)Br(2)](AlCl(4))(3), starting with the x-ray diffraction data Zhang et al., [J. Am. Chem. Soc. 131, 9896 (2009)], by minimization of the forces (1 mRy/au) acting on the atoms, keeping the lattice parameters fixed at the experimental values. Our calculations show that [Sb(7)S(8)Br(2)](AlCl(4))(3) possesses a wide indirect energy band gap of about 1.6 eV (2.03 eV) using local density approximation (Engel-Vosko generalized gradient approximation) exchange correlation potentials. To describe the bonding properties we have evaluated the electronic charge space density contour in four planes-namely (001), (110), (100), and (010) which show that this compound possesses a considerable anisotropy. The contour plot shows partial ionic and strong covalent bonding between

Název v anglickém jazyce

Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb(7)S(8)Br(2)](AlCl(4))(3)

Popis výsledku anglicky

The present calculations were performed using all-electron full potential linearized augmented plane wave method based on the density functional theory. We have optimized the structure of the double-cubane single crystal [Sb(7)S(8)Br(2)](AlCl(4))(3), starting with the x-ray diffraction data Zhang et al., [J. Am. Chem. Soc. 131, 9896 (2009)], by minimization of the forces (1 mRy/au) acting on the atoms, keeping the lattice parameters fixed at the experimental values. Our calculations show that [Sb(7)S(8)Br(2)](AlCl(4))(3) possesses a wide indirect energy band gap of about 1.6 eV (2.03 eV) using local density approximation (Engel-Vosko generalized gradient approximation) exchange correlation potentials. To describe the bonding properties we have evaluated the electronic charge space density contour in four planes-namely (001), (110), (100), and (010) which show that this compound possesses a considerable anisotropy. The contour plot shows partial ionic and strong covalent bonding between

Druh

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

CEP obor

BO - Biofyzika

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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Applied Physics Letters

ISSN

0003-6951

e-ISSN

—

Svazek periodika

98

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

3

Strana od-do

"AR201903"

Kód UT WoS článku

000290812100020

EID výsledku v databázi Scopus

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