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

研究成果: Conference article

18 引用 (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.

ジャーナルComputational Materials Science
出版物ステータスPublished - 2003 3 1
イベントE-MRS 2002, Symposium A - Strasbourg, France
継続期間: 2002 6 182002 6 21

ASJC Scopus subject areas

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

フィンガープリント Theoretical study of the alkyl derivative C<sub>37</sub>H<sub>50</sub>N<sub>4</sub>O<sub>4</sub> molecule for use as a stable molecular rectifier: Geometric and electronic structures' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

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