Length and end group dependence of the electronic transport properties in carbon atomic molecular wires

Carrying out theoretical calculations using the nonequilibrium Green's function method combined with the density functional theory, the transport properties of functionalized atomic chains of carbon atoms with different lengths are investigated. The results show that the I-V evolution and recti...

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Bibliographic Details
Published in:The Journal of chemical physics 2010-03, Vol.132 (12), p.124107-124107
Main Authors: Deng, Xiaoqing, Zhang, Zhenhua, Zhou, Jicheng, Qiu, Ming, Tang, Guiping
Format: Article
Language:English
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Summary:Carrying out theoretical calculations using the nonequilibrium Green's function method combined with the density functional theory, the transport properties of functionalized atomic chains of carbon atoms with different lengths are investigated. The results show that the I-V evolution and rectifying performance can be affected by the length of wire when both ends of it is capped with the benzene-thiol attached with an amino group and the pyridine attached with nitro group. But when capped with the benzene-thiol attached with an amino group and the nitro group, we can observe a surprised result that different systems show similar I-V characteristics and their transport properties are almost independent of molecular length, which suggests that this is a favorable way to design more ideal molecular interconnecting wires with a high length-independent conductance behavior.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3363894