Estimation of πd-interactions in magnetic molecular conductors

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• 作者：Takehiko Mori ; Mao Katsuhara ; Hiroki Akutsu ; Koichi Kikuchi ; Jun-ichi Yamada ; Hideki Fujiwara ; Takuya Matsumoto and Toyonari Sugimoto
• 关键词：π ; d-interaction ; Ferrimagnetism ; Organic superconductor ; Charge-transfer salts
• 刊名：Polyhedron
• 出版年：2005
• 期刊代码：87_02775387
• 类别：ch
• 出版时间：2005
• 卷：24
• 期：16-17
• 页码：2315-2320
• 文件大小：337 K

摘要

In order to investigate molecular conductors containing magnetic anions, πd-interactions J_πd and dd-interactions J_d, have been estimated from the overlap of molecular orbitals by using the relation J = −2t²/U. In the present paper this method is applied to a new antiferromagnetic superconductor (BDA-TTP)₂FeCl₄, a semiconducting ferrimagnet (EDT-TTF-VO)₂FeBr₄, and a β′-type semiconductor (BEDT-TTF)₃(MnCl₄)₂. The dd interaction of (BDA-TTP)₂FeCl₄ is as large as λ-(BETS)₂FeCl₄, guaranteeing the relatively high T_N. The small J_πd of this compound is related to the steric effect of the outer trimethylene groups of the donor. The observed ferrimagnetism in (EDT-TTF-VO)₂FeBr₄ is related to the localization of the π-electrons associated with the charge order, as well as the fairy large πd-interactions bridging different anions. (BEDT-TTF)₃(MnCl₄)₂ is a characteristic compound due to the extraordinarily large πd-interactions to the donors incorporated in the anion layer.