Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3
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American Institute of Physics
2011
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my.unimap-140192014-03-23T05:30:04Z Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3 Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, S. Minofar, B. Kityk, I. V. Bonding property Chemical bondings Electron charge density Lattice parameters Link to publisher's homepage at http://www.aip.org/ 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 S8 Br2] (AlCl4)3, starting with the x-ray diffraction data Zhang, [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 [Sb7 S8 Br2] (AlCl4) 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 S-Sb, Al-Cl, S-Br, S-S, Cl-Cl, and Sb-Br atoms. 2011-10-04T14:11:25Z 2011-10-04T14:11:25Z 2011-05-16 Article Applied Physics Letters, vol. 98 (20), 2011 0003-6951 http://apl.aip.org/resource/1/applab/v98/i20/p201903_s1?isAuthorized=no http://hdl.handle.net/123456789/14019 en American Institute of Physics |
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Bonding property Chemical bondings Electron charge density Lattice parameters |
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Bonding property Chemical bondings Electron charge density Lattice parameters Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, S. Minofar, B. Kityk, I. V. Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3 |
| description |
Link to publisher's homepage at http://www.aip.org/ |
| format |
Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, S. Minofar, B. Kityk, I. V. |
| author_facet |
Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, S. Minofar, B. Kityk, I. V. |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3 |
| title_short |
Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3 |
| title_full |
Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3 |
| title_fullStr |
Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3 |
| title_full_unstemmed |
Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3 |
| title_sort |
electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [sb7s8 br 2] (alcl4)3 |
| publisher |
American Institute of Physics |
| publishDate |
2011 |
| url |
http://dspace.unimap.edu.my/xmlui/handle/123456789/14019 |
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1643790830301872128 |
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13.222552 |