Wire-length dependence of the conductance of oligo(p-phenylene) dithiolate wires

A consideration from molecular orbitals

Masakazu Kondo, Tomofumi Tada, Kazunari Yoshizawa

Research output: Contribution to journalArticle

65 Citations (Scopus)

Abstract

The electrical transmission of a series of oligo(p-phenylene) dithiolate (PDT) wires coupled with gold electrodes is investigated using a Green function method combined with a hybrid density functional method. To investigate how the nonplanarity of the π-backbone affects the electrical transmission, two types of PDT wires with planar and nonplanar forms are compared. The exponential decay of conductance at the Fermi level, G(EF) = G 0 exp(-γL), is observed for both forms. The damping factors, γ's, for the planar and nonplanar PDT wires are 0.165 and 0.256 Å-1, respectively, these values being comparable with experimental data for analogous oligophenylene wires. A possible reason for the slower decay in the planar PDT wires is analyzed in terms of molecular orbitals.

Original languageEnglish
Pages (from-to)9143-9149
Number of pages7
JournalJournal of Physical Chemistry A
Volume108
Issue number42
DOIs
Publication statusPublished - Oct 21 2004

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Molecular orbitals
molecular orbitals
wire
Wire
Peptide Elongation Factor G
decay
Fermi level
Green's function
Gold
Green's functions
Damping
damping
gold
Electrodes
electrodes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Wire-length dependence of the conductance of oligo(p-phenylene) dithiolate wires : A consideration from molecular orbitals. / Kondo, Masakazu; Tada, Tomofumi; Yoshizawa, Kazunari.

In: Journal of Physical Chemistry A, Vol. 108, No. 42, 21.10.2004, p. 9143-9149.

Research output: Contribution to journalArticle

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