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

页码：2015 / 2016

页数：2

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