MODELING OF SUBSTITUTIONAL AND ORIENTATIONAL DISORDER IN MOLECULAR-CRYSTALS

Authors
ROHLEDER K LUTY T BROSE KH
Citation
K. Rohleder et al., MODELING OF SUBSTITUTIONAL AND ORIENTATIONAL DISORDER IN MOLECULAR-CRYSTALS, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 230, 1993, pp. 299-302
Citations number
5
Categorie Soggetti
Crystallography
Journal title
Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals → ACNP
ISSN journal
1058725X
Volume
230
Year of publication
1993
Pages
299 - 302
Database
ISI
SICI code
1058-725X(1993)230:<299:MOSAOD>2.0.ZU;2-O
Abstract
The mixed crystal, AxP1-x-TCNB, of the charge-transfer complex with mi xed-stack architecture is used to learn how to model numerically the s ubstitutional (concentration x) and orientational (two orientations of the P molecules) disorder. The calculated free energy indicates a pro nounced minimum for x = 0.75, critical concentration found experimenta lly.