Electron transport through polyene junctions in between carbon nanotubes: An ab initio realization

Yiing Rei Chen*, Kai Yu Chen, Kun Peng Dou, Jung Shen Tai, Hsin Han Lee, Chao Cheng Kaun

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

3 引文 斯高帕斯(Scopus)

摘要

Using both tight-binding model and ab initio calculations, we investigate a system of polyene-bridged armchair carbon nanotube electrodes to address quantum transport through junctions with multiple conjugated molecules. Both one-polyene and two-polyene cases are considered. The ab initio results of the two-polyene cases show the interference effect in transmission and its strong dependence on the configuration of contact sites. This agrees with the tight-binding model. In addition, the discrepancy brought by ab initio relaxation provides an insight into how the junction's geometry, bonding, and effective potential influence the transmission spectra.

原文英語
頁(從 - 到)548-553
頁數6
期刊Carbon
94
DOIs
出版狀態已發佈 - 2015 8月 29

ASJC Scopus subject areas

  • 化學 (全部)
  • 材料科學(全部)

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