Author/Authors :
Kawakami، نويسنده , , T. and Taniguchi، نويسنده , , T. and Kitagawa، نويسنده , , Y. and Matsumoto، نويسنده , , T. and Kamada، نويسنده , , Y. and Sugimoto، نويسنده , , T. and Okumura، نويسنده , , M. and Yamaguchi، نويسنده , , K.، نويسنده ,
Abstract :
Theoretical calculations for molecular-based magnetic materials have been carried out and successfully revealed magnetic interaction. Recently, Sugimoto and his co-workers reported synthesis and experimental studies for salts of TTF-derivative donors and CunBrm (S = 1/2) chains. In these crystals, their magnetic properties depend on structure changing. In this paper, we focus on magnetic interaction in one- dimensional CunBrm chains. Here, we introduced the universal model structure for their real crystals and four parameters (r, a, b and c) in it can fix the structure. The Jab values under each parameter value were studied by using of UHF, UB3LYP and UCCSD(T) methods. Magnetic interactions in all shapes of CunBrm chains were investigated.
Keywords :
Ab initio quantum chemical methods and calculations , Organic conductors based on radical cation and/or anion salts , Density functional calculation
