Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier: Geometric and electronic structures

Hiroshi Mizuseki, Kenji Niimura, Chiranjib Majumder, Yoshiyuki Kawazoe

Research output: Contribution to journalConference articlepeer-review

18 Citations (Scopus)


The realization of a molecular device with a unimolecular rectifying function is one of the most important requirements in nanotechnology. In the present study, the geometric and electronic structure of the alkyl derivative molecule C37H50N4O4 has been investigated theoretically using ab initio quantum mechanical calculations. This molecule has a donor-spacer-acceptor structure, and is a leading candidate for the creation of a molecular rectifying device. The results suggest that in donor-acceptor molecular complexes such as this, while the lowest unoccupied orbital is concentrated around the acceptor sub-unit, the highest occupied molecular orbital is localized on the donor sub-unit. The approximate potential differences for an optimized PNX molecule have been estimated to be 2.683 eV at the B3LYP/6-311g++(d,p) level of theory.

Original languageEnglish
Pages (from-to)161-165
Number of pages5
JournalComputational Materials Science
Issue number1-2
Publication statusPublished - 2003 Mar
EventE-MRS 2002, Symposium A - Strasbourg, France
Duration: 2002 Jun 182002 Jun 21


  • Donor-spacer-acceptor structure
  • Molecular device
  • Molecular electronics
  • Nanotechnology
  • Simulation

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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