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

doi:10.1016/j.cplett.2004.03.038

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

Northwestern University

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	427-429
Number of pages	3
Journal	Chemical Physics Letters
Volume	388
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.03.038
Publication status	Published - Apr 21 2004

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Bauschlicher, C. W., Lawson, J. W., Ricca, A., Xue, Y., & Ratner, M. A. (2004). Current-voltage curves for molecular junctions: The effect of Cl substituents and basis set composition. Chemical Physics Letters, 388(4-6), 427-429. https://doi.org/10.1016/j.cplett.2004.03.038

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AU - Ratner, Mark A.

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Access to Document

10.1016/j.cplett.2004.03.038