期刊
CRYSTALS
卷 2, 期 2, 页码 393-412出版社
MDPI
DOI: 10.3390/cryst2020393
关键词
molecular conductors; tetrathiafulvalene derivatives; cation radical salts; crystal structure; band calculation
资金
- Ministry of Education, Culture, Sports, Science and Technology, Japan [15073215, 19740202, 20110006, 21750148, 23550155]
- Japan Society for the Promotion of Science
- Ehime University
- Advanced Low Carbon Technology Research and Development Program (ALCA) of Japan Science and Technology Agency (JST)
- Grants-in-Aid for Scientific Research [19740202, 24550026, 15073215, 21750148, 20110006, 23550155] Funding Source: KAKEN
Tetrathiafulvalene derivatives condensed with 2-alkylidene-1,3-dithiole moiety, MeDTES (2-isopropylidene-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene), EtDTES (2-(pentan-3-ylidene)-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene), and CPDTES (2-cyclopentanylidene-1,3-dithiolo[4,5-d]-4,5-ethylenediselenotetrathiafulvalene) have been synthesized. Crystal structure analysis of MeDTES salts with Au(CN)(4)(-), ReO4-, and I-3 and a CPDTES salt with I-3 reveals that the donor-anion ratios of all salts are 1:1. Band calculation of (MeDTES)[Au(CN)(4)] suggests a quasi-one-dimensional Fermi surface that could be the result of the uniform stack of donor molecules. In spite of this stacking, the salt is a Mott insulator because of a large on-site Coulomb interaction U. (MeDTES)(ReO4)(H2O)(0.5) possesses Fermi points and exhibits semiconducting behavior with small activation energy (E-a = 0.058 eV). I-3(-) ions form disordered infinite chain in (MeDTES)(I-3)(DCE)(0.25), but those in (CPDTES)(I-3) exist as discrete ions. They show low conductivity (10(-4)-10(-2) S cm(-1)) at room temperature and the band calculation suggests that they are band insulator.
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