PREDICTION OF NEW DONORS FOR ORGANIC SUPERCONDUCTORS

被引:18
作者
DEMIRALP, E [1 ]
GODDARD, WA [1 ]
机构
[1] CALTECH,CTR MAT & MOLEC SIMULAT,BECKMAN INST 13974,DIV CHEM & CHEM ENGN CN9018,PASADENA,CA 91125
基金
美国国家科学基金会;
关键词
DONORS; SUPERCONDUCTORS;
D O I
10.1016/0379-6779(95)03302-5
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The donors of all known one- or two-dimensional organic superconductors are based on a core organic molecule that is either tetrathiafulvalene (denoted as TTF) or tetraselenafulvalene (denoted as TSeF) or some mixture of these two molecules. Coupling X, with appropriate accepters, Y, leads to superconductivity. The oxidized form of X may be X(+) or X(2)(+) species in the crystal. From ab initio quantum mechanical calculations (HF/6-31G(**)), we find that ail known organic superconductors involve an X that deforms to a boat structure while X(+) is planar. This leads to a coupling between charge transfer and the boat deformation phonon modes that we believe is responsible for the superconductivity of these materials. Based on this idea we have developed similar organic donors having the same properties and suggest that with appropriate electron accepters they will also lead to superconductivity.
引用
收藏
页码:297 / 299
页数:3
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