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Title: | Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3 |
Authors: | Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, S. Minofar, B. Kityk, I. V. |
Keywords: | Bonding property Chemical bondings Electron charge density Lattice parameters |
Issue Date: | 16-May-2011 |
Publisher: | American Institute of Physics |
Citation: | Applied Physics Letters, vol. 98 (20), 2011 |
Abstract: | 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. |
Description: | Link to publisher's homepage at http://www.aip.org/ |
URI: | http://apl.aip.org/resource/1/applab/v98/i20/p201903_s1?isAuthorized=no http://dspace.unimap.edu.my/123456789/14019 |
ISSN: | 0003-6951 |
Appears in Collections: | School of Materials Engineering (Articles) Kamarudin Hussin, Brig. Jen. Datuk Prof. Dr. |
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electronic structure.pdf | 7.89 kB | Adobe PDF | View/Open |
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