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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE

ISSN

1452-3981

e-ISSN

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Svazek periodika

8

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

15

Strana od-do

9459-9473

Kód UT WoS článku

000323547600049

EID výsledku v databázi Scopus

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