Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-ylsulfanyl (C13H10O4S)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F14%3A00220104" target="_blank" >RIV/68407700:21220/14:00220104 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60076658:12520/14:43886654

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-ylsulfanyl (C13H10O4S)

Popis výsledku v původním jazyce

The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point of the comprehensive theoreticalcalculations by employing the all-electron full potential linearized augmented plane wave method to solve the Kohn Sham equations. The calculated electronic band structure and densities of states suggested that this single crystal possesses the energy band gap of about 1.575 eV using the local density approximation, 1.640 eV by generalized gradient approximation, 1.740 eV for the Engel-Vosko generalized gradient approximation and 2.223 eV using modified Becke-Johnson potential (mBJ). From our calculatedelectron charge density distribution, we obtain an image of the electron clouds that surround the molecules in the average unit cell of the crystal. The chemical bonding features were analyzed and the substantial covalent interactions we

Název v anglickém jazyce

Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-ylsulfanyl (C13H10O4S)

Popis výsledku anglicky

The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point of the comprehensive theoreticalcalculations by employing the all-electron full potential linearized augmented plane wave method to solve the Kohn Sham equations. The calculated electronic band structure and densities of states suggested that this single crystal possesses the energy band gap of about 1.575 eV using the local density approximation, 1.640 eV by generalized gradient approximation, 1.740 eV for the Engel-Vosko generalized gradient approximation and 2.223 eV using modified Becke-Johnson potential (mBJ). From our calculatedelectron charge density distribution, we obtain an image of the electron clouds that surround the molecules in the average unit cell of the crystal. The chemical bonding features were analyzed and the substantial covalent interactions we

Druh

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

CEP obor

CG - Elektrochemie

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

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

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

9

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

15

Strana od-do

445-459

Kód UT WoS článku

000328931100039

EID výsledku v databázi Scopus

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