| TM2-TCNQ有机分子磁性第一性原理 |
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| 引用本文： | 孙运斌,庞华,李发伸. TM2-TCNQ有机分子磁性第一性原理[J]. 兰州大学学报(自然科学版), 2008, 44(5) |
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| 作者姓名： | 孙运斌 庞华 李发伸 |
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| 作者单位： | 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;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;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 |
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| 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.
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| 关 键 词： | TM2-TCNQ分子 有机分子磁性 超交换作用 |
Ab-initio study on the magnetic properties of TM_2-TCNQ molecule |
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| SUN Yun-bin,PANG Hua,LI Fa-shen. Ab-initio study on the magnetic properties of TM_2-TCNQ molecule[J]. Journal of Lanzhou University(Natural Science), 2008, 44(5) |
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| Authors: | SUN Yun-bin PANG Hua LI Fa-shen |
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| Affiliation: | SUN Yun-bin PANG Hua LI Fa-shen (Institute of Applied Magnetics,School of Physical Science , Technology,Lanzhou University,Lanzhou 730000,China) |
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| 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 V_2-TCNQ system has half-metallic ferromagnetic ground state.The magnetic moments of TM_2-TCNQ molecules m... |
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| Keywords: | TM_2-TCNQ molecule metal-organic magnet super-exchange interaction |
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