Current-voltage curves for molecular junctions: The effect of Cl substituents and basis set composition

Charles W. Bauschlicher, John W. Lawson, Alessandra Ricca, Yongqiang Xue, Mark A Ratner

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Current-voltage characteristics of gold-benzene-1,4-dithiol-gold junctions are calculated using a combined density functional theory/non-equilibrium Green's functions approach with local atomic basis sets. Improving the basis set with the addition of polarization or diffuse functions has some effect on the computed I-V curves, but even the small valence double zeta sets yield reasonable results. The results obtained using the hybrid B3LYP functional give slightly smaller conductance than those obtained using the pure BPW91 approach. Substituting Cl for H on the bridging molecule has only a small effect on the I-V curves.

Original languageEnglish
Pages (from-to)427-429
Number of pages3
JournalChemical Physics Letters
Volume388
Issue number4-6
DOIs
Publication statusPublished - Apr 21 2004

Fingerprint

Gold
gold
Electric potential
electric potential
curves
Current voltage characteristics
Benzene
Chemical analysis
thiols
Green's function
Density functional theory
Green's functions
benzene
Polarization
density functional theory
valence
Molecules
polarization
molecules
dithiol

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Current-voltage curves for molecular junctions : The effect of Cl substituents and basis set composition. / Bauschlicher, Charles W.; Lawson, John W.; Ricca, Alessandra; Xue, Yongqiang; Ratner, Mark A.

In: Chemical Physics Letters, Vol. 388, No. 4-6, 21.04.2004, p. 427-429.

Research output: Contribution to journalArticle

Bauschlicher, Charles W. ; Lawson, John W. ; Ricca, Alessandra ; Xue, Yongqiang ; Ratner, Mark A. / Current-voltage curves for molecular junctions : The effect of Cl substituents and basis set composition. In: Chemical Physics Letters. 2004 ; Vol. 388, No. 4-6. pp. 427-429.
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