Electronic structure, chemical bonding and optical properties of Di-2-pyrymidonium dichloride diiodide (C4H5ClIN2O) from first-principles

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43928012" target="_blank" >RIV/49777513:23640/15:43928012 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.mssp.2014.12.009" target="_blank" >http://dx.doi.org/10.1016/j.mssp.2014.12.009</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.mssp.2014.12.009" target="_blank" >10.1016/j.mssp.2014.12.009</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic structure, chemical bonding and optical properties of Di-2-pyrymidonium dichloride diiodide (C4H5ClIN2O) from first-principles

Popis výsledku v původním jazyce

The electronic structure and electronic charge density of the monoclinic phase Di-2-pyrymidonium dichloride-di-iodide compound is studied by using the Local density approximation (LDA) and Engel Vosko generalized gradient approximation (EVGGA). Using LDAfor exchange correlation potential, we have optimized the atomic positions taken from the X-ray crystallographic data by minimization of the forces acting on the atoms. From the relaxed geometry the electronic structure, electronic charge density and the optical properties were determined. Band structures disclose that this compound has indirect energy band gap. The obtained energy band gap value using EVGGA (2.010 eV) is larger than that obtained within LDA (1.781 eV). To envision the chemical bondingnature between the composition of the investigated compound, the distribution of charge density were discussed in the (-1 0 1) crystallographic plane. The contour plot shows partial ionic and strong covalent bonding between C-O, N-C and

Název v anglickém jazyce

Electronic structure, chemical bonding and optical properties of Di-2-pyrymidonium dichloride diiodide (C4H5ClIN2O) from first-principles

Popis výsledku anglicky

The electronic structure and electronic charge density of the monoclinic phase Di-2-pyrymidonium dichloride-di-iodide compound is studied by using the Local density approximation (LDA) and Engel Vosko generalized gradient approximation (EVGGA). Using LDAfor exchange correlation potential, we have optimized the atomic positions taken from the X-ray crystallographic data by minimization of the forces acting on the atoms. From the relaxed geometry the electronic structure, electronic charge density and the optical properties were determined. Band structures disclose that this compound has indirect energy band gap. The obtained energy band gap value using EVGGA (2.010 eV) is larger than that obtained within LDA (1.781 eV). To envision the chemical bondingnature between the composition of the investigated compound, the distribution of charge density were discussed in the (-1 0 1) crystallographic plane. The contour plot shows partial ionic and strong covalent bonding between C-O, N-C and

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Materials Science in Semiconductor Processing

ISSN

1369-8001

e-ISSN

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Svazek periodika

31

Číslo periodika v rámci svazku

březen 2015

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

372-379

Kód UT WoS článku

000350513500052

EID výsledku v databázi Scopus

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