Transport properties of nanoscale materials for molecular wire applications: A case study of ferrocene dimers

Hiroshi Mizuseki, Rodion V. Belosludov, Tomoki Uehara, Sang Uck Lee, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Recently, molecular electronics has been attracting significant attention as a post-silicon enabling technology for the fabrication of future nanoscale electronic devices. The geometric and the electronic structures of the proposed configurations of ferrocene-based dimer systems, such as bisferrocene-2,4- dithiolate, s-(bisferrocenyl)indacene-2,6-dithiolate and bis(ferrocenyl) pentalene-2,5-dithiolate, were examined using density functional theory. The transport properties were investigated using the nonequilibrium Green's function formalism for quantum transport. The results obtained indicate that the transmission coefficients of the dimers strongly depend on the metal-metal distance and on delocalization of the molecular levels. Thus, control of molecular orbital delocalization can be achieved by designing the metallocene-based polymer such that the metal-metal distance is optimal.

Original languageEnglish
Pages (from-to)1197-1201
Number of pages5
JournalJournal of the Korean Physical Society
Volume52
Issue number4 PART 1
DOIs
Publication statusPublished - 2008 Apr

Keywords

  • Molecular devices
  • Molecular electronics
  • Nanoelectronics
  • Nanostructure
  • Nonequilibrium Green's function formalism

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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