Abstract
Intermolecular magnetic interaction of some donors, i.e. BEDT-TTF, BETS, TMTTF and TMTSF, in some organic superconductive crystals were studied theoretically by using ab initio MO and DFT methods. In addition, donor arrangements in both κ- and λ-phases crystals are also focused. For this purpose we employed κ-BETS2FeCl4 and λ-BETS2FeCl4 crystals for BETS salts; κ-(BEDT-TTF)2Cu[N(CN)2]X (X=Cl, Br and I) and κ-(BEDT-TTF)2Cu(NCS)2 crystals for BEDT-TTF salts; TMTTF2PF6 and TMTSF2PF6 crystals for TMTTF and TMTSF salts. For these systems all the effective exchange integral (Jab) values between two donors and between donor and counter anions were successfully evaluated. In addition the other effective parameters (tab, Ueff) were also obtained. Finally relationship between integral pair (J, J′) and transition temperature (TSC) was discussed. The two- and one-dimensional magnetic networks are essential for these crystals.
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