Publication
Title
Conformation and electronic structure of polyethylene : a density functional approach
Author
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.
Language
English
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Publication
Lancaster, Pa : 1996
ISSN
1098-0121 [print]
1550-235X [online]
Volume/pages
54:15(1996), p. 10430-10435
ISI
A1996VT67400046
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 08.10.2008
Last edited 15.06.2017
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