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Persistent URL http://purl.org/net/epubs/work/52862
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Record Id 52862
Title Density functional study of crystalline polyethylene
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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
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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