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

Result code in 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>

Alternative codes found

RIV/60076658:12520/14:43886654

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CG - Electrochemistry

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

S - Specificky vyzkum na vysokych skolach

Publication year

2014

Confidentiality

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

Name of the periodical

International Journal of Electrochemical Science

ISSN

1452-3981

e-ISSN

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Volume of the periodical

9

Issue of the periodical within the volume

1

Country of publishing house

RS - THE REPUBLIC OF SERBIA

Number of pages

15

Pages from-to

445-459

UT code for WoS article

000328931100039

EID of the result in the Scopus database

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