Effect of intermolecular distance and contact hollow-type on the transport properties of parallel atomic wires

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• 作者：Lihua Wang ; Yong Guo ; Chao Zhu ; Cuifeng Tian ; Xiaoping Song ; Bingjun Ding
• 关键词：Molecular electronics ; Density functional theory ; Non-equilibrium Green's function ; Quantum interference
• 刊名：Physics Letters A
• 出版年：2010
• 出版时间：18 January 2010
• 年：2010
• 卷：374
• 期：5
• 页码：778-781
• 全文大小：750 K

文摘

We use non-equilibrium Green's function combined with density functional theory to investigate the electronic transport properties of two parallel molecular wires made of carbon atomic chains (triynes) capped with thiol. The results show that the transport behaviors clearly depend on the intermolecular distance when the two wires are separated by a relatively small distance. However, with increasing the wire spacing, the transport properties are dramatically affected by the molecule–electrode contact hollow-type and insensitive to the intermolecular distance. A quantum interference mechanism is proposed to interpret the contact hollow-type dependence of transport properties at large intermolecular distance.