First Principle Study of Electronic Structure, Chemical Bonding and Optical Properties of 5-azido-1H-tetrazole

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885143" target="_blank" >RIV/60076658:12520/13:43885143 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
First Principle Study of Electronic Structure, Chemical Bonding and Optical Properties of 5-azido-1H-tetrazole
Original language description
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 (Gamma -} A(0)) band gap. The total valance charge density in ((4) over bar0 (9) over bar) 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 homodimerthe molecules held together by hydrogen bond of about 1.74 angstrom. 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 dielectricfunction was calculated. The three principal tensor components of epsilon(2)(omega), epsilon(1)(omega), n(omega), I(omega) and R(omega) were investigated. The calculated band gap's values and optical properties show that the investigated
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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