Orbital views of the electron transport in molecular devices

Research output: Contribution to journalArticle

148 Citations (Scopus)

Abstract

Extended π-conjugated molecules are interesting materials that have been studied theoretically and experimentally with applications to conducting nanowire, memory, and diode in mind. Chemical understanding of electron transport properties in molecular junctions, in which two electrodes have weak contact with a π-conjugated molecule, is presented in terms of the orbital concept. The phase and amplitude of the HOMO and LUMO of π-conjugated molecules determine essential properties of the electron transport in them. The derived rule allows us to predict single molecules' essential transport properties, which significantly depend on the type of connection between a molecule and electrodes. Qualitative predictions based on frontier orbital analysis about the site-dependent electron transport in naphthalene, phenanthrene, and anthracene are compared with density functional theory calculations for the molecular junctions of their dithiolate derivatives, in which two gold electrodes have strong contact with a molecule through two Au-S bonds.

Original languageEnglish
Pages (from-to)9406-9413
Number of pages8
JournalJournal of the American Chemical Society
Volume130
Issue number29
DOIs
Publication statusPublished - Jul 23 2008

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Electron Transport
Electrodes
Equipment and Supplies
Molecules
Nanowires
Gold
Electron transport properties
Anthracene
Naphthalene
Transport properties
Density functional theory
Diodes
Derivatives
Data storage equipment

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Orbital views of the electron transport in molecular devices. / Yoshizawa, Kazunari; Tada, Tomofumi; Staykov, Aleksandar Tsekov.

In: Journal of the American Chemical Society, Vol. 130, No. 29, 23.07.2008, p. 9406-9413.

Research output: Contribution to journalArticle

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