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Persistent URL http://purl.org/net/epubs/work/52860
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Record Id 52860
Title Density functional study of molecular crystals : polyethylene and a crystalline analog of bisphenol-A polycarbonate
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
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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