Novel One-Dimensional Organometallic Half Metals: Vanadium-Cyclopentadienyl, Vanadium-Cyclopentadienyl-Benzene, and Vanadium-Anthracene Wires

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• 作者：Lu Wang ; Zixing Cai ; Junyu Wang ; Jing Lu ; Guangfu Luo ; Lin Lai ; Jing Zhou ; Rui Qin ; Zhengxiang Gao ; Dapeng Yu ; Guangping Li ; Wai Ning Mei ; Stefano Sanvito
• 刊名：Nano Letters
• 出版年：2008
• 出版时间：November 12, 2008
• 年：2008
• 卷：8
• 期：11
• 页码：3640-3644
• 全文大小：266K
• 年卷期：v.8,no.11(November 12, 2008)
• ISSN：1530-6992

文摘

By using the density functional theory, we find that organometallic multidecker sandwich clusters V_2n+1Cp_2n+2, V_n(FeCp₂)_n+1 (Cp = cyclopentadienyl), and V_2nAnt_n+1 (Ant = anthracene) may have linear structures, and their total magnetic moments generally increase with the cluster size. The one-dimensional (VCp)_∞, (VBzVCp)_∞ (Bz = benzene), and (V₂Ant)_∞ wires are predicted to be ferromagnetic half-metals, while the one-dimensional (VCpFeCp)_∞ wire is a ferromagnetic semiconductor. The spin transportation calculations show that the finite V_2n+1Cp_2n+2 and V_n(FeCp₂)_n+1 sandwich clusters coupled to gold electrodes are nearly perfect spin-filters.