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First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole

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Bibliographic Details
Main Authors: Saleem Ayaz, Khan, Ali Hussain, Reshak, Prof. Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Electrochemical Science Group (ESG) 2014
Subjects:
5-azido-1H-tetrazole
Chemical bonding
Electronic structure
Optical properties
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/34045
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spelling 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)
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic 5-azido-1H-tetrazole
Chemical bonding
Electronic structure
Optical properties
spellingShingle 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
description 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
_version_ 1643797375769116672
score 13.222552

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