Publication
Title
Local density approximation calculation of the conformation and electronic structure of poly(fluoroethylene)s
Author
Abstract
A series of density functional calculations of the structural and electronic properties of all six different fluorinated polyethylenes with several different dihedral angles are performed using two different local density approximations (LDA's), the Gaspar-Kohn-Sham and the Perdew-Zunger ones. The geometrical parameters are optimized simultaneously for the stable conformation of poly(tetrafluoroethylene) and poly(difluoroethylene). The torsional potential curves for all the poly(fluoroethylene)s show an absolute minimum at dihedral angles other than 180 degrees, corresponding to a nonplanar conformation. For poly(difluoroethylene), the absolute minimum is found at the gauche form. The valence and conduction bands as well as the Mulliken populations are calculated and compared with other theoretical calculations and experimental results.
Language
English
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Publication
Washington, D.C. : 2000
ISSN
1089-5639 [print]
1520-5215 [online]
Volume/pages
104:29(2000), p. 6809-6816
ISI
000088490300018
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.01.2013
Last edited 10.06.2017
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