Molecular mechanics simulations of charge-transfer molecular superconductors

Authors
French, SA Catlow, CRA
Citation
Sa. French et Cra. Catlow, Molecular mechanics simulations of charge-transfer molecular superconductors, J MAT CHEM, 11(9), 2001, pp. 2102-2107
Citations number
35
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
JOURNAL OF MATERIALS CHEMISTRY
ISSN journal
09599428 → ACNP
Volume
11
Issue
9
Year of publication
2001
Pages
2102 - 2107
Database
ISI
SICI code
0959-9428(2001)11:9<2102:MMSOCM>2.0.ZU;2-3
Abstract
We report a detailed computational lattice statics study of the organic sup erconducting charge-transfer BEDT-TTF salts, using molecular mechanics meth ods. Our calculations show that standard, transferable forcefields yield ac curate crystal structures for these complex materials within the constant v olume regime.