【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.TM₂-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V₂-TCNQ体系的基态是铁磁态,并具有半金属性质.更多还原

【Abstract】 The electronic structures and magnetic properties of 3d transition metal（TM）-TCNQ metal- organic molecules were investigated by plane wave pseudopotential methods based on density function theory （DFT）.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.更多还原