Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal
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2014
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my.unimap-356592014-06-18T01:27:33Z Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Kityk, Iwan V Sushil, Auluck, Prof maalidph@yahoo.co.uk kamarudin@unimap.edu.my iwank74@gmail.com sauluck@iitk.ac.in Theoretical density Electronic charge density Crystallographic plane Generalized gradient approximations Link to publisher's homepage at http://link.springer.com/ 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 densitycalculations. 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 crystalpossess direct energy gap. Furthermore, the electronic charge density space distribution contours in the (1 1 0) crystallographic plane clarifies the nature of chemical bonding. 2014-06-18T01:27:32Z 2014-06-18T01:27:32Z 2013 Article Journal of Materials Science, vol.48(15), 2013, pages 5157-5162 0022-2461 http://link.springer.com/article/10.1007%2Fs10853-013-7301-1 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35659 10.1007/s10853-013-7301-1 en Springer US |
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Theoretical density Electronic charge density Crystallographic plane Generalized gradient approximations |
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Theoretical density Electronic charge density Crystallographic plane Generalized gradient approximations Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Kityk, Iwan V Sushil, Auluck, Prof Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal |
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Link to publisher's homepage at http://link.springer.com/ |
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maalidph@yahoo.co.uk |
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maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Kityk, Iwan V Sushil, Auluck, Prof |
| format |
Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Kityk, Iwan V Sushil, Auluck, Prof |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal |
| title_short |
Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal |
| title_full |
Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal |
| title_fullStr |
Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal |
| title_full_unstemmed |
Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal |
| title_sort |
electronic structure, charge density, and chemical bonding properties of c11h8n2o o-methoxydicyanovinylbenzene (diva) single crystal |
| publisher |
Springer US |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/35659 |
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1643797794660548608 |