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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/52862
Record Status
Checked
Record Id
52862
Title
Density functional study of crystalline polyethylene
Contributors
B Montanari (Institut für Festkörperforschung, Jülich)
,
RO Jones (Institut für Festkörperforschung, Jülich)
Abstract
Density functional calculations have been performed for single chains and the crystalline (orthorhombic) form of polyethylene (PE). The geometrical structures are optimized without constraints, and the exchange-correlation energy is calculated using local density (LD) and non-local (gradient-corrected, GC) approximations. Both give good descriptions of the structure of a single PE chain, but LD calculations overestimate the binding energies between chains, and GC calculations lead to no interchain binding at all.
Organisation
CCLRC
,
CSE
,
CSE-CMSG
Keywords
Materials
,
polyethylene
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Chem Phys Lett
272, no. 5-6 (1997): 347-352.
doi:10.1016/S0009-2614(97)00455-7
1997
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