Current-voltage curves for molecular junctions: Pyrene vs diphenylacetylene

Charles W. Bauschlicher; Alessandra Ricca; Yongqiang Xue; Mark A. Ratner

doi:10.1016/j.cplett.2004.04.035

Current-voltage curves for molecular junctions: Pyrene vs diphenylacetylene

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

Northwestern University

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

Abstract

The I-V curves are computed for 2,7-dithiolpyrene and 4,4 ^′-dithiol-diphenylacetylene between two Au(111) surfaces. For a given bias, up to about 2.5 eV, the current for 2,7-dithiolpyrene is about half that for 4,4^′-dithiol-diphenylacetylene. However, the fused benzene rings in 2,7-dithiolpyrene eliminate the loss of current associated with rotation about the central C₂ that can occur for 4,4 ^′-dithiol-diphenylacetylene.

Original language	English
Pages (from-to)	246-249
Number of pages	4
Journal	Chemical Physics Letters
Volume	390
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.04.035
Publication status	Published - May 21 2004

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Current-voltage curves for molecular junctions: Pyrene vs diphenylacetylene",

abstract = "The I-V curves are computed for 2,7-dithiolpyrene and 4,4 ′-dithiol-diphenylacetylene between two Au(111) surfaces. For a given bias, up to about 2.5 eV, the current for 2,7-dithiolpyrene is about half that for 4,4′-dithiol-diphenylacetylene. However, the fused benzene rings in 2,7-dithiolpyrene eliminate the loss of current associated with rotation about the central C2 that can occur for 4,4 ′-dithiol-diphenylacetylene.",

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AU - Bauschlicher, Charles W.

AU - Ricca, Alessandra

AU - Xue, Yongqiang

AU - Ratner, Mark A.

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N2 - The I-V curves are computed for 2,7-dithiolpyrene and 4,4 ′-dithiol-diphenylacetylene between two Au(111) surfaces. For a given bias, up to about 2.5 eV, the current for 2,7-dithiolpyrene is about half that for 4,4′-dithiol-diphenylacetylene. However, the fused benzene rings in 2,7-dithiolpyrene eliminate the loss of current associated with rotation about the central C2 that can occur for 4,4 ′-dithiol-diphenylacetylene.

AB - The I-V curves are computed for 2,7-dithiolpyrene and 4,4 ′-dithiol-diphenylacetylene between two Au(111) surfaces. For a given bias, up to about 2.5 eV, the current for 2,7-dithiolpyrene is about half that for 4,4′-dithiol-diphenylacetylene. However, the fused benzene rings in 2,7-dithiolpyrene eliminate the loss of current associated with rotation about the central C2 that can occur for 4,4 ′-dithiol-diphenylacetylene.

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