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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb(7)S(8)Br(2)](AlCl(4))(3)
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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