Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate
- 22 April 1998
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 108 (16) , 6947-6951
- https://doi.org/10.1063/1.476110
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.Keywords
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