Theoretical study of donor - Spacer - Acceptor structure molecule for stable molecular rectifier

H. Mizuseki, K. Niimura, C. Majumder, Rodion Vladimirovich Belosludov, A. A. Farajian, Yoshiyuki Kawazoe

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

Recently, molecular electronics has attracted much attention as a "post-silicon technology" for future nanoscale electronic devices. One of the most important elements in molecular electronic devices, is the realization of a unimolecular rectifier. In the present study, the geometric and electronic structure of the alkyl derivative C37H50N 4O4 (PNX), (donor - spacer - acceptor), a leading 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 is concentrated on the acceptor subunit, the highest occupied molecular orbital is localized on the donor subunit. The approximate potential differences for the optimized PNX molecule have been estimated at the HF/6-311g++(d,p) level of theory, which achieves quite good agreement with experimentally reported results.

Original languageEnglish
Title of host publication2003 Nanotechnology Conference and Trade Show - Nanotech 2003
EditorsM. Laudon, B. Romanowicz
Pages94-97
Number of pages4
Publication statusPublished - 2003 Dec 1
Event2003 Nanotechnology Conference and Trade Show - Nanotech 2003 - San Francisco, CA, United States
Duration: 2003 Feb 232003 Feb 27

Publication series

Name2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Volume2

Other

Other2003 Nanotechnology Conference and Trade Show - Nanotech 2003
CountryUnited States
CitySan Francisco, CA
Period03/2/2303/2/27

Keywords

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

ASJC Scopus subject areas

  • Engineering(all)

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