Title
Conformation and electronic structure of polyethylene : a density functional approach
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
54(1996) :15 , p. 10430-10435
ISSN
1098-0121
1550-235X
ISI
A1996VT67400046
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Two different local-density approximations, the Gaspar-Kohn-Sham and the Perdew-Zunger approximations, of the density-functional method have been used to calculate structural and electronic properties of polyethylene systems with several different dihedral angles. For each system, the CC bond lengths and the CCC and HCH bond angles are optimized simultaneously. Ail the parameters appear to be strongly coupled with torsional freedom and vary with the change in dihedral angle in a pattern similar to that of the total energy. The total energy has an absolute minimum for the planar zigzag conformation but a distinct local minimum for the quasistable helical conformation. another minimum occurs in the energy curve close to this gauche minimum. The calculated valence and conduction bands are discussed and compared with other theoretical calculations and experiment.
E-info
https://repository.uantwerpen.be/docman/iruaauth/e5a28a/f072329.pdf
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