Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel (II) complex
Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel (II) complex
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一维三镍(II)配合物自旋结构与电子电导率关系的理论研究
DOI：
10.1016/j.poly.2017.02.020
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发表时间：
2017
期刊：
影响因子：
2.6
通讯作者：
Masayoshi Nakano
中科院分区：
文献类型：
--
作者：
Yasutaka Kitagawa;Mizuki Asaoka;Yoshiki Natori;Koji Miyagi;Rena Teramoto;Toru Matsui;Yasuteru Shigeta;Mitsutaka Okumura;Masayoshi Nakano
基于密度泛函理论（DFT）和绿色函数方法的计算研究表明，一维三镍配合物的电子电导率随其磁耦合态和结构的变化而显著变化.与反铁磁（AFM）状态相比，铁磁（FM）状态显示出高电导率（1.89倍）。通过对DFT计算的分子轨道的分析，我们发现轴向异硫氰酸酯（NCS）配体与Au电极之间的反键轨道在FM态下发生了广泛的离域，这是高电导率的来源。本研究结果有助于为实现基于开壳层一维金属配合物的新型分子开关铺平道路。
Computational investigation based on the density functional theory (DFT) and Green’s function methods reveals that electron conductivity of one-dimensional (1-D) tri-nickel(II) complex significantly change depending on their magnetic coupling states and structures. A ferromagnetic (FM) state shows a high conductivity (∼89 times) in comparison with an anti-ferromagnetic (AFM) state. From the analysis of the molecular orbitals of DFT calculations, we found that the anti-bonding orbitals between axial isothiocyanate (NCS) ligands and Au electrodes are widely delocalized in the FM state, the feature of which is the origin of the higher conductivity. The present results contribute to paving the way to realizing a novel molecular switch based on open-shell 1-D metal complexes.