利用第一性原理方法研究了化合物[CuⅡ CuⅠ (trz)cl2](trz=triazole)的电子结构和磁性质,计算了化合物的磁矩和态密度.结果显示,自旋磁矩主要来源于Cu离子,而Cl、N1、N2和C原予也有较小的自旋磁矩分布.化合物中Cu离子与三唑配体和μ3配体之间存在铁磁耦合.铁磁性质来源于自旋退局域化效应.Cul(即CuⅡ)离子与三唑配体之间的铁磁相互作用比Cu2(即CuⅠ)离子与三唑配体之间的铁磁相互作用强.
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