Theoretical study of donor-spacer-acceptor structure molecule for stable molecular rectifier

H. Mizuseki, K. Niimura, C. Majumder, R. V. Belosludov, A. A. Farajian, Y. Kawazoe, C. Majumder

研究成果: Conference article査読

28 被引用数 (Scopus)


Recently, field of molecular electronics has attracted strong attention as a "post-silicon technology" to enable future nanoscale electronic devices. To realize this molecular device, unimolecular rectifying function is one of the most fundamental requirements using nanotechnology. In the present study, the geometric and electronic structures of alkyl derivative C 37H50N4O4 (PNX) molecule, (donor - spacer - acceptor), a candidate for a molecular rectifying device, has been investigated theoretically using ab initio quantum mechanical calculations. The results suggest that in such donor-acceptor molecular complexes, while the lowest unoccupied orbital concentrates on the acceptor subunit, the highest occupied molecular orbital is localized on the donor subunit. After the optimization of the structure by B3LYP/6-31(d), the approximate potential differences for the optimized PNX molecule have been estimated at the B3LYP/6-311++G(d,p) level of theory, which achieves quite good agreement with experimentally reported results.

ジャーナルMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
出版ステータスPublished - 2003 12月 1
イベントProceedings of the 13th Korea-Japan Joint Forum on Organic Materials for Electronics and Photonics - Sendai, Japan
継続期間: 2002 10月 222002 10月 24

ASJC Scopus subject areas

  • 凝縮系物理学


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