کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1341098 | 1500295 | 2005 | 7 صفحه PDF | دانلود رایگان |
Inter-dimer magnetic interactions (Jab(D)) between BETS donors in the κ-BETS2FeCl4 crystal were studied theoretically by using of ab initio MO and DFT methods. These interaction parameters can describe spin properties. In cluster of four BETS molecules with two holes, more accurate Jab(D) values were evaluated directly, though such Jab(D) values were already evaluated from inter-molecular magnetic interaction (Jab(M)) with the approximate equation Jab(D) = Jab(M)/2. In cluster of six molecules with three holes, competition of three antiferromagnetic interaction was discussed. Necessity of calculation under periodic condition and for surrounding cluster was introduced.
Inter-dimer magnetic interactions (Jab(D)) between BETS donors in the κ-BETS2FeCl4 crystal were studied theoretically by using of ab initio MO and DFT methods. These interaction parameters can describe spin properties. In cluster of four BETS molecules with two holes, more accurate Jab(D) values were evaluated directly, though such Jab(D) values were already evaluated from inter-molecular magnetic interaction (Jab(M)) with the approximate equation Jab(D) = Jab(M)/2. In cluster of six molecules with three holes, competition of three antiferromagnetic interaction was discussed. Necessity of calculation under periodic condition and for surrounding cluster was introduced.Figure optionsDownload as PowerPoint slide
Journal: Polyhedron - Volume 24, Issues 16–17, 17 November 2005, Pages 2382–2388