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Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach

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Main Authors: Sikander, Azam, Ali Hussain, Reshak, Prof. Dr.
Other Authors: sikander.physicst@gmail.com
Format: Article
Language:English
Published: Electrochemical Science Group (ESG) 2014
Subjects:
Electronic charge density and optical properties
DFT
Electronic structure
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32807
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spelling my.unimap-328072014-03-18T01:03:00Z Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach Sikander, Azam Ali Hussain, Reshak, Prof. Dr. sikander.physicst@gmail.com maalidph@yahoo.co.uk Electronic charge density and optical properties DFT Electronic structure Link to publisher's homepage at http://www.electrochemsci.org/ 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, electronic charge 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 gap of 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 is mainly ionic. The complex dielectric function, refractive index, energy-loss spectrum and reflectivity have been calculated. 2014-03-18T01:03:00Z 2014-03-18T01:03:00Z 2013-08 Article International Journal of Electrochemical Science, vol. 8(8), 2013, pages 10359-10375 1452-3981 http://www.electrochemsci.org/list13.htm#issue8 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32807 en Electrochemical Science Group (ESG)
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Electronic charge density and optical properties
DFT
Electronic structure
spellingShingle Electronic charge density and optical properties
DFT
Electronic structure
Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
description Link to publisher's homepage at http://www.electrochemsci.org/
author2 sikander.physicst@gmail.com
author_facet sikander.physicst@gmail.com
Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
format Article
author Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
author_sort Sikander, Azam
title Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
title_short Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
title_full Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
title_fullStr Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
title_full_unstemmed Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
title_sort electronic structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: density functional approach
publisher Electrochemical Science Group (ESG)
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32807
_version_ 1643796993659633664
score 13.222552

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