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首页> 外文期刊>Physica, B. Condensed Matter >First principles study of the electron transport through cis-polyacetylene based molecular wires
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First principles study of the electron transport through cis-polyacetylene based molecular wires

机译：电子通过顺-聚乙炔基分子线传输的基本原理研究

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摘要

The electron transport properties of cis-polyacetylene and cis-polyacetylene based molecular wires (oligo(cyclopentadiene), oligo(pyrrole), and oligo(furan)) have been studied theoretically using a combination of density-functional theory and non-equilibrium Green′s functions method. The results demonstrate that the introduction of bridging group X (X=CH _2, NH, and O) in cis-polyacetylene has a profound effect on the electron transport behavior of the molecules. The conductance of the four molecular wires decreases in the order of polyacetylene> oligo(cyclopentadiene)>oligo(furan)>oligo(pyrrole). In particular, the conductances of oligo(furan) and oligo(pyrrole) are much lower than those of polyacetylene and oligo(cyclopentadiene). The mechanism of this difference of electron transport properties of these four molecular systems is analyzed in terms of their geometric structures, electronic structures, transmission spectra, and spatial distribution of frontier orbitals. It is found that the energy levels of frontier molecular orbitals and the evolution of spatial distribution of frontier molecular orbitals with the applied bias are the essential reason for generating this difference of electron transport behaviors of the four molecular systems.
机译：结合密度泛函理论和非平衡Green'理论研究了基于顺-聚乙炔和基于顺-聚乙炔的分子线（低聚（环戊二烯），低聚（吡咯）和低聚（呋喃））的电子输运性质。的函数方法。结果表明，在顺式聚乙炔中引入桥连基X（X = CH _2，NH和O）对分子的电子传输行为具有深远的影响。四个分子线的电导以聚乙炔>低聚（环戊二烯）>低聚（呋喃）>低聚（吡咯）的顺序降低。特别地，低聚呋喃和低聚吡咯的电导比聚乙炔和低聚环戊二烯的低得多。根据这四个分子系统的几何结构，电子结构，透射光谱和前沿轨道的空间分布，分析了这四种分子系统电子传输性质差异的机理。发现边界分子轨道的能级和边界分子轨道的空间分布随偏压的变化是产生这四个分子系统电子传输行为差异的根本原因。

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