Bipyridinium molecular switch: Ab-initio electronic structure calculation

Chiranjib Majumder, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Density functional study has been carried out using B3PW91/6-311G(d,p) method for bi-pyridinium molecule connected with poly-methylene chains (upto n = 9), reported experimentally to behave like molecular switch. Fully optimized geometries, electronic structures, HOMO-LUMO gaps, Muliken point charge distribution and orbital orientation have been analyzed to understand the electronic behavior in this molecule. The electronic transport across the molecule has been. explained assuming that the incoming electron passes through the lowest unoccupied molecular orbitals. The conduction barrier is determined from the energy levels of HOMO and LUMO energy states. From the results it is predicted that a bias voltage of 1.66 V is required to transfer one electron from metal electrode to the LUMO energy state, quite good in agreement with the experimentally reported results.

Original languageEnglish
Pages (from-to)2276-2278
Number of pages3
JournalMaterials Transactions
Issue number11
Publication statusPublished - 2001 Nov


  • Electron transport
  • Electronic structure
  • Hybrid method
  • Molecular electronics
  • Molecular switch

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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