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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/52861
Record Status
Checked
Record Id
52861
Title
Density functional study of polypropylene and its submolecules
Contributors
A Borrmann (Institut für Festkörperforschung, Jülich)
,
B Montanari (Institut für Festkörperforschung, Jülich)
,
RO Jones (Institut für Festkörperforschung, Jülich)
Abstract
Previous density functional (DF) calculations of the structures of small hydrocarbon molecules (CH, CH2, C2H2, C2H4, C3H6, C3H8) have been extended to larger systems. The structure of a single chain of isotactic polypropylene (it-PP) has been optimized, and calculations have been performed for smaller molecules with closely related structures (propane C3H8, several conformers of isopentane C5H12, and 2,4,6-trimethyl heptane C10H22) using both local spin density (LSD) and non-local (gradient-corrected) energy functionals. The pronounced transferability of the local structural parameters between C5H12, C10H22 and it-PP suggests that the energy surfaces calculated for molecules with five carbon atoms should provide a very good representation of the local energy variations in much larger systems.
Organisation
CCLRC
,
CSE
,
CSE-CMSG
Keywords
Materials
,
polypropylene
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Phys Chem
106, no. 20 (1997).
doi:10.1063/1.473909
1997
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