Realization of molecular interconnection for molecular electronics: Theoretical aspects

R. V. Belosludov, A. A. Farajian, Y. Kikuchi, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


The structural and electronic properties of conducting polymer covered with cyclodextrin molecules (CDs) have been investigated using quantum mechanical simulations. Thus, the results of calculations showed that the structure of polyaniline, in the cases of β-CDs and molecular nanotube of cross-linking α-CDs has near-planar geometry, with the electronic configuration of the optimized structure being practically same as the one in the planar conformation. It has also been found that in these cases, there are no charge transfer between polymer fragment and frameworks of CDs. The doping effect on the geometric and electronic properties of polyaniline encapsulated by CDs has been also investigated. It has been shown that the doped polymer chain can be stabilized inside the molecular nanotube of cross-linking α-CDs. These results support the realization of molecular electronic device based on this complex.

Original languageEnglish
Pages (from-to)130-134
Number of pages5
JournalComputational Materials Science
Issue number1-2
Publication statusPublished - 2006 May


  • Cyclodextrins
  • Molecular electronics
  • Molecular interconnection
  • Molecular nanotube
  • Polyaniline
  • Quantum mechanical simulations


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