First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole
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Electrochemical Science Group (ESG)
2014
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my.unimap-340452014-04-25T03:00:40Z First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole Saleem Ayaz, Khan Ali Hussain, Reshak, Prof. Dr. maalidph@yahoo.co.uk 5-azido-1H-tetrazole Chemical bonding Electronic structure Optical properties Link to publisher's homepage at http://www.electrochemsci.org First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of 5-azido-1H-tetrazole. The calculated band structure shows that the compound is a semiconductor having indirect (Γ → A0)band gap. The total valance charge density (409) in plane shows the covalent nature of the bonds in 5-azido-1H-tetrazole molecule. The compound 5-azido-1H-tetrazole contains four homodimers. In each homodimer the molecules held together by hydrogen bond of about 1.74 Å. The calculated bond length, angles and torsion angles of 5-azido-1H-tetrazole show close agreement with experimental results. The average value of real and imaginary part of dielectric function was calculated. The three principal tensor components of ε2 (ω), ε1 (ω), n(ω), I(ω), and R (ω) were investigated. The calculated band gap's values and optical properties show that the investigated compound is suitable for optoelectronic devices in far-ultraviolet (UV-C) region 2014-04-25T03:00:40Z 2014-04-25T03:00:40Z 2013 Article International Journal of Electrochemical Science, vol. 8(7), 2013, pages 9459-9473 1452-3981 http://www.electrochemsci.org/list13.htm#issue7 http://dspace.unimap.edu.my:80/dspace/handle/123456789/34045 en Electrochemical Science Group (ESG) |
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5-azido-1H-tetrazole Chemical bonding Electronic structure Optical properties |
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5-azido-1H-tetrazole Chemical bonding Electronic structure Optical properties Saleem Ayaz, Khan Ali Hussain, Reshak, Prof. Dr. First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole |
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Link to publisher's homepage at http://www.electrochemsci.org |
| author2 |
maalidph@yahoo.co.uk |
| author_facet |
maalidph@yahoo.co.uk Saleem Ayaz, Khan Ali Hussain, Reshak, Prof. Dr. |
| format |
Article |
| author |
Saleem Ayaz, Khan Ali Hussain, Reshak, Prof. Dr. |
| author_sort |
Saleem Ayaz, Khan |
| title |
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole |
| title_short |
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole |
| title_full |
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole |
| title_fullStr |
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole |
| title_full_unstemmed |
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole |
| title_sort |
first principle study of electronic structure, chemical bonding and optical properties of 5-azido-1h-tetrazole |
| publisher |
Electrochemical Science Group (ESG) |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/34045 |
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