Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885136" target="_blank" >RIV/60076658:12520/13:43885136 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach
Original language description
Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of electronic properties, electroniccharge density and optical properties. Electronic structure, electronic charge density and optical properties were investigated using the full potential linear augmented plane wave based on the first-principles density functional theory (DFT). The exchange correlation (XC) effects are taken in to account by Local Density Approximation (LDA), Generalized Gradient Approximation (GGA) and modified Becke Johnson (MBJ) potential. The band structure shows that the calculated compound has an indirect band gapof 2.99, 3.05 and 3.93 eV for LDA, GGA and mBJ respectively. The electron charge densities were also analyzed and discussed. The charge densities indicate that bonding between H-O, C-C and O-O is mainly covalent and the bonding between O
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CG - Electrochemistry
OECD FORD branch
—
Result continuities
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
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
ISSN
1452-3981
e-ISSN
—
Volume of the periodical
8
Issue of the periodical within the volume
8
Country of publishing house
RS - THE REPUBLIC OF SERBIA
Number of pages
17
Pages from-to
10359-10375
UT code for WoS article
000323548600019
EID of the result in the Scopus database
—