TM_2-TCNQ有机分子磁性第一性原理  

Ab-initio study on the magnetic properties of TM_2-TCNQ molecule

作　　者：孙运斌[1] 庞华[1] 李发伸[1] 

机构地区：[1]兰州大学物理科学与技术学院应用磁学研究所,甘肃兰州730000

出　　处：《兰州大学学报（自然科学版）》2008年第5期125-130,共6页Journal of Lanzhou University(Natural Sciences)

基　　金：国家自然科学基金(90505007;10774061)资助.

摘　　要：使用基于密度泛函理论的第一性原理平面波赝势方法对3d过渡金属(TM)-TCNQ分子的电子结构与磁性进行研究,结果显示TM原子与TCNQ分子间通过极性键连接,TM原子的加入对TCNQ分子的结构和分子内电荷分布影响很小.TM_2-TCNQ分子的磁矩主要源于TM原子;TM的3d电子与相邻氰基中C,N间存在类似超交换相互作用.同时发现V_2-TCNQ体系的基态是铁磁态,并具有半金属性质.The electronic structures and magnetic properties of 3d transition metal （TM）-TCNQ metalorganic molecules were investigated by plane wave pseudopotential methods based on density function theory （DIRT）. The calculation results show that the combination between TM atom and TCNQ is of polar bond and the addition of TM atoms results in little effect on the electronic structures in TCNQ. It is found that the V2-TCNQ system has half-metallic ferromagnetic ground state. The magnetic moments of TM2-TCNQ molecules mainly come, from the contributions of TM atoms. And the TM atom couples with the nearby C, N atom by super-exchange interaction.

关 键 词：TM2-TCNQ分子 有机分子磁性 超交换作用 

分 类 号：O469[理学—凝聚态物理]