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Title: 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/

Abstract

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

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
North Carolina State Univ., Raleigh
OSTI Identifier:
5978967
DOE Contract Number:  
W-31-109-ENG-38
Resource Type:
Journal Article
Journal Name:
Inorg. Chem.; (United States)
Additional Journal Information:
Journal Volume: 24:22
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BROMINE COMPOUNDS; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; IODINE COMPOUNDS; ORGANIC COMPOUNDS; SUPERCONDUCTORS; BAND THEORY; CONFIGURATION INTERACTION; DIMERS; EXPERIMENTAL DATA; MOLECULES; SLATER METHOD; DATA; HALOGEN COMPOUNDS; INFORMATION; NUMERICAL DATA; 360402* - Polymers & Plastics- Structure & Phase Studies- (-1987); 360404 - Materials- Polymers & Plastics- Physical Properties- (-1987); 400301 - Organic Chemistry- Chemical & Physicochemical Properties- (-1987)

Citation Formats

Whangbo, M H, Williams, J M, Leung, P C.W., Beno, M A, Emge, T J, and Wang, H H. 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/. United States: N. p., 1985. Web. doi:10.1021/ic00216a002.
Whangbo, M H, Williams, J M, Leung, P C.W., Beno, M A, Emge, T J, & Wang, H H. 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/. United States. doi:10.1021/ic00216a002.
Whangbo, M H, Williams, J M, Leung, P C.W., Beno, M A, Emge, T J, and Wang, H H. Wed . "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/". United States. doi:10.1021/ic00216a002.
@article{osti_5978967,
title = {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/},
author = {Whangbo, M H and Williams, J M and Leung, P C.W. and Beno, M A and Emge, T J and Wang, H H},
abstractNote = {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, the significance of the short interstack S...S contacts for the interactions between ET molecules will be examined. 18 references, 1 figure, 1 table.},
doi = {10.1021/ic00216a002},
journal = {Inorg. Chem.; (United States)},
number = ,
volume = 24:22,
place = {United States},
year = {1985},
month = {10}
}