Title
Local density approximation calculation of the conformation and electronic structure of poly(fluoroethylene)s Local density approximation calculation of the conformation and electronic structure of poly(fluoroethylene)s
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
104(2000) :29 , p. 6809-6816
ISSN
1089-5639
1520-5215
ISI
000088490300018
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
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