First principle investigation of transport properties of Lindqvist derivatives based molecular junction

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• 作者：Shizheng Wen^a ; Wei Guan^a ; Zhongmin Su^a ; ^{zmsu@nenu.edu.cn} ; Likai Yan^a ; Stefano Sanvito^b ; ^{sanvitos@tcd.ie}
• 关键词：Lindqvist ; Polyoxometalates ; Carbon nanotube ; Density functional theory (DFT) ; Non-equilibrium Green's function (NEGF) ; Quantum tunneling
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2012
• 出版时间：September, 2012
• 年：2012
• 卷：38
• 期：Complete
• 页码：220-225
• 全文大小：853 K

文摘

The transport properties of Lindqvist type-polyoxometalates H₂M₆O₁₉ (M = Mo, W) sandwiched between carbon nanotube electrodes are investigated by using density functional theory combined with the non-equilibrium Green's function method. It is found that the precise position of the protonation has little effect on the transport properties of H₂Mo₆O₁₉, as it is established by investigating two different geometries. Furthermore we have discovered that H₂Mo₆O₁₉ and H₂W₆O₁₉ display similar conduction profiles with the main conduction mechanism being quantum tunneling. With a large energy gap and robust structural stability these molecules appear to be good candidate for high bias applications.