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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/52860
Record Status
Checked
Record Id
52860
Title
Density functional study of molecular crystals : polyethylene and a crystalline analog of bisphenol-A polycarbonate
Contributors
B Montanari (Institut für Festkörperforschung, Jülich)
,
P Ballone (Institut für Festkörperforschung, Jülich)
,
RO Jones (Institut für Festkörperforschung, Jülich)
Abstract
Density functional calculations have been performed on two types of molecular crystal: (a) crystalline (orthorhombic) polyethylene comprising covalently bonded parallel chains with weak interchain interactions, and (b) a crystalline analog of bisphenol-A polycarbonate with a unit cell containing two molecules with 59 atoms each. The local density approximation for the exchange-correlation energy overestimates the strength of the intermolecular bonds in both, and the Becke-Perdew functional (gradient corrected) gives no intermolecular binding in the former and a very weak bond in the latter. The functional of Perdew, Burke, and Ernzerhof leads to binding in both molecules
Organisation
CCLRC
,
CSE
Keywords
Materials
,
polyethylene
,
polycarbonate
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Phys Chem
108, no. 16 (1998).
doi:10.1063/1.476110
1998
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