A periodic density functional study of BEDT-TTF salts

Authors
French, SA Day, P Catlow, CRA
Citation
Sa. French et al., A periodic density functional study of BEDT-TTF salts, CHEM COMMUN, (19), 1999, pp. 2015-2016
Citations number
12
Categorie Soggetti
Chemistry
Journal title
CHEMICAL COMMUNICATIONS
ISSN journal
13597345 → ACNP
Issue
19
Year of publication
1999
Pages
2015 - 2016
Database
ISI
SICI code
1359-7345(19991007):19<2015:APDFSO>2.0.ZU;2-G
Abstract
We report the first ab initio computational study of the structural and ele ctronic properties of BEDT-TTF charge transfer salts, which have wide rangi ng physical properties which are derived primarily from the packing of the donor-radical cations. The calculations accurately reproduce the observed c rystal structure of the material and provide new information on the electro nic structure of the (BEDT-TTF)[FeBr4] salt.