Role of the intermolecular interactions in the two-dimensional ambient-pressure organic superconductors. beta. -(ET)/sub 2/I/sub 3/ and. beta. -(ET)/sub 2/IBr/sub 2/
Role of the intermolecular interactions in the two-dimensional ambient-pressure organic superconductors. beta. -(ET)/sub 2/I/sub 3/ and. beta. -(ET)/sub 2/IBr/sub 2/
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二维环境压力有机超导体中分子间相互作用的作用。
DOI：
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发表时间：
1985
期刊：
影响因子：
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通讯作者：
Hau H. Wang
中科院分区：
文献类型：
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作者：
M. Whangbo;Jack M. Williams;P. Leung;M. Beno;T. Emge;Hau H. Wang
以含硫有机给体双亚乙基二硫代四硫富瓦烯（BEDT-TTF或ET）为原料，合成了两种常压有机超导体。这些超导体。贝塔.. - (ET)/sub 2/I/sub 3/（T/sub c/近似值1.6 K）和..贝塔.. - (ET)/sub 2/IBr/sub 7/（T/sub c/近似值2.8 K）具有ET分子堆叠，并且每个ET堆叠包含松散二聚化（ET）/sub 2//sup +/单元。ET堆叠还形成分子片。在...贝塔.. - (ET)/sub 2/X晶体中，（ET）/sub 2//sup +/二聚体和X/sup -/阴离子（I/sub 3//sup -/或IBr/sub 2//sup -/）交替排列。在每个ET片中的相邻ET堆叠之间，许多短S…S接触距离小于3.6 A（即，S原子的货车范德瓦尔斯半径和），这表明存在强的叠层间相互作用。与这些结构特征相一致，各种电导率和光学测量以及能带电子结构计算表明，贝塔.. - (ET)1/sub 2/X盐是二维（2D）金属。在下文中，研究了ET分子之间的分子间相互作用及其与能带结构的关系。为了更好地描述栈间S…S相互作用时，碳和硫的s和p轨道用双zeta斯莱特型轨道表示。此外，短叠间S波的重要性还有待进一步研究。将检查ET分子之间相互作用的S接触。参考文献18篇，图1幅，表1张。«少
Two ambient-pressure organic superconductors have recently been synthesized from the sulfur-containing organic donor bis-(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET). These superconductors ..beta..-(ET)/sub 2/I/sub 3/ (T/sub c/ approx. 1.6 K) and ..beta..-(ET)/sub 2/IBr/sub 7/ (T/sub c/ approx. 2.8 K) have stacks of ET molecules, and each ET stack contains loosely dimerized (ET)/sub 2//sup +/ units. The ET stacks also form molecular sheets. In the ..beta..-(ET)/sub 2/X crystals, the sheets of (ET)/sub 2//sup +/ dimers and X/sup -/ anions (I/sub 3//sup -/ or IBr/sub 2//sup -/) alternate. Between adjacent ET stacks in each ET sheet, numerous short S...S contact distances less than 3.6 A(i.e., the van der Waals radii sum of the S atoms) occur which suggests the presence of strong interstack interactions. In agreement with these structural characteristics, various electrical conductivity and optical measurements and band electronic structure calculations reveal that the ..beta..-(ET)/sub 2/X salts are two-dimensional (2D) metals. In the following, the intermolecular interactions between the ET molecules and their relations to the band structure are examined. In order to better describe the interstack S...S interactions, the s and p orbitals of carbon and sulfur were represented by double-zeta Slater type orbitals as employed in our band electronic structure calculations. Also, themore » significance of the short interstack S...S contacts for the interactions between ET molecules will be examined. 18 references, 1 figure, 1 table.« less