A theoretical measurement of the quantum transport through an optical molecular switch

Masakazu Kondo, Tomofumi Tada, Kazunari Yoshizawa

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

The quantum transport through a dithienylcyclopentene wire is investigated using a Green function method combined with density functional theory. For both of its closed and open forms, the delocalized HOMOs of the molecule lie near the Fermi level of gold electrodes and the LUMOs are further apart from the Fermi level than the HOMOs. Consequently, the contribution of the HOMO to their electrical transmission is found to be dominant. The transmission through the open form is smaller than that through the closed one is ascribed to the larger energy difference between the HOMO and the Fermi level for the open form than that for the closed one.

Original languageEnglish
Pages (from-to)55-59
Number of pages5
JournalChemical Physics Letters
Volume412
Issue number1-3
DOIs
Publication statusPublished - Aug 25 2005

Fingerprint

Fermi level
switches
Switches
Green's function
Gold
Density functional theory
Green's functions
wire
Wire
gold
density functional theory
Electrodes
Molecules
electrodes
molecules
energy

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

A theoretical measurement of the quantum transport through an optical molecular switch. / Kondo, Masakazu; Tada, Tomofumi; Yoshizawa, Kazunari.

In: Chemical Physics Letters, Vol. 412, No. 1-3, 25.08.2005, p. 55-59.

Research output: Contribution to journalArticle

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AB - The quantum transport through a dithienylcyclopentene wire is investigated using a Green function method combined with density functional theory. For both of its closed and open forms, the delocalized HOMOs of the molecule lie near the Fermi level of gold electrodes and the LUMOs are further apart from the Fermi level than the HOMOs. Consequently, the contribution of the HOMO to their electrical transmission is found to be dominant. The transmission through the open form is smaller than that through the closed one is ascribed to the larger energy difference between the HOMO and the Fermi level for the open form than that for the closed one.

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