Ab initio study of single-molecule rotation switch based on nonequilibrium Green's function theory

Y. Y. Liang, F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

The bistable molecular switches have been studied theoretically based on the first-principles calculation. The geometry structures of the switches studied in this paper can be triggered between two symmetrical structures by using an external applied electric field. I-V characteristic curves of the different molecule configurations have been calculated, and distinguishability of these characteristic curves indicates a switching behavior, the performance of which can be improved significantly by some suitable donors and acceptors.

Original languageEnglish
Article number084107
JournalJournal of Chemical Physics
Volume127
Issue number8
DOIs
Publication statusPublished - 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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