Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach

Kód výsledku v 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>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach

Popis výsledku anglicky

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

Druh

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

CEP obor

CG - Elektrochemie

OECD FORD obor

—

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

—

Svazek periodika

8

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

17

Strana od-do

10359-10375

Kód UT WoS článku

000323548600019

EID výsledku v databázi Scopus

—