A periodic density functional study of BEDT-TTF salts

被引：4
|
作者：
French, SA [1 ]
Day, P [1 ]
Catlow, CRA [1 ]
机构：
[1] UCL Royal Inst Great Britain, London W1X 4BS, England
来源：
CHEMICAL COMMUNICATIONS | 1999年 / 19期
关键词：
D O I：
10.1039/a906841d
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We report the first ab initio computational study of the structural and electronic properties of BEDT-TTF charge transfer salts, which have wide ranging physical properties which are derived primarily from the packing of the donor-radical cations. The calculations accurately reproduce the observed crystal structure of the material and provide new information on the electronic structure of the (BEDT-TTF)[FeBr(4)] salt.
引用
收藏
页码：2015 / 2016
页数：2
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