Efficient conducting channels formed by the pi-pi stacking in single   [2,2] paracyclophane molecules

doi:10.1063/1.3692184

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	Efficient conducting channels formed by the pi-pi stacking in single [2,2] paracyclophane molecules
	Bai, Meilin ; Liang, Jinghong ; Xie, Liqiang ; Sanvito, Stefano ; Mao, Bingwei ; Hou, Shimin
刊名	journal of chemical physics
	2012
关键词	ELECTRONIC TRANSPORT JUNCTIONS DEVICES
DOI	10.1063/1.3692184
英文摘要	The electronic transport properties of single [2,2]paracyclophane molecules directly connected to gold and platinum electrodes have been investigated both theoretically and experimentally by using first-principles quantum transport simulations and break-junction experiments. For comparison, investigations on [3,3]- and [4,4]-paracyclophanes have also been performed. Our calculations show that the strength of the pi-pi interaction in paracyclophanes is critically dependent on the inter-ring distance. In contrast to [4,4] paracyclophane in which the pi-pi interaction is very weak due to the large inter-ring distance, the pi-pi interaction in [2,2]- and [3,3]-paracyclophanes is rather strong and dominates the electronic transport properties. In particular, for the asymmetric Au-[2,2]paracyclophaneAu junction in which the [2,2] paracyclophane molecule is connected to each gold electrode through a Au adatom and the two Au adatoms are attached in eta(1)-fashion to two carbon atoms in the benzene backbones connecting with different ethylene groups, the transmission coefficient at the Fermi level is calculated to be 1.0 x 10(-2), in excellent agreement with experiments. When the gold electrodes are replaced by platinum, the calculated transmission coefficient at the Fermi level of the symmetric Pt-[2,2]paracyclophane-Pt junction with one Pt adatom used as the linker group is increased to 0.83, demonstrating that the pi-pi stacking in [2,2] paracyclophane is efficient for electron transport when the molecule-electrode interfaces are electronically transparent. This is confirmed by our preliminary experimental studies on the Pt-[2,2] paracyclophane-Pt junctions, for which the low-bias junction conductance has reached 0.40 +/- 0.02 G(0) (G(0) is the conductance quantum). These findings are helpful for the design of molecular electronic devices incorporating pi-pi stacking molecular systems. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692184]; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000301664600032&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 10; ARTICLE; 10; 104701; 136
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/291412]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Bai, Meilin,Liang, Jinghong,Xie, Liqiang,et al. Efficient conducting channels formed by the pi-pi stacking in single [2,2] paracyclophane molecules[J]. journal of chemical physics,2012.
APA	Bai, Meilin,Liang, Jinghong,Xie, Liqiang,Sanvito, Stefano,Mao, Bingwei,&Hou, Shimin.(2012).Efficient conducting channels formed by the pi-pi stacking in single [2,2] paracyclophane molecules.journal of chemical physics.
MLA	Bai, Meilin,et al."Efficient conducting channels formed by the pi-pi stacking in single [2,2] paracyclophane molecules".journal of chemical physics (2012).