Theoretical study of insulated wires based on polymer chains encapsulated in molecular nanotubes

Rodion V. Belosludov, Hiroyuki Sato, Amir A. Farajian, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalConference articlepeer-review

14 Citations (Scopus)


The structural and electronic properties of a molecular wire (polythiophene (PT)) inside a molecular nanotube (cyclodextrin (CD) molecules) have been investigated. It has been found that the configuration of PT in a CD molecular nanotube is a nearly planar structure and the electronic structure of the polymer chains is almost the same as that of the planar conformation of PT in free space. Moreover, density functional calculations have been performed to investigate the effect of metal contacts on the electronic structure of an insulated molecular wire. The results of the calculations show that attached Au clusters do not modify the electronic properties of the polymer chain and hence do not affect the conductance properties of the studied molecular wires. This indicates that these CD complexes can be used as insulated molecular nanotubes for stabilization of the isolated near-planar configuration of PT.

Original languageEnglish
Pages (from-to)80-84
Number of pages5
JournalThin Solid Films
Publication statusPublished - 2003 Aug 22
EventThe 5th International Conference on Nano-Molecular Electronics - Kobe, Japan
Duration: 2002 Dec 102002 Dec 12


  • Cyclodextrin
  • Insulated molecular wire
  • Metal contact
  • Molecular electronics
  • Molecular nanotube
  • Polythiophene


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