Resistive and rectifying effects of pulling gold atoms at thiol-gold nano-contacts

Batista, R. J. C. and Ordejon, P. and Chacham, H. and Artacho, E. (2007) Resistive and rectifying effects of pulling gold atoms at thiol-gold nano-contacts. Physical Review B, 75. 041402(R). DOI 10.1103/PhysRevB.75.041402

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Abstract

We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As the electrodes are pulled apart, we find that it becomes energetically favorable that Au atoms migrate to positions between the electrode surface and thiol terminations, with junction structures alternating between symmetric and asymmetric. As a result, the calculated IV curves alternate between rectifying and nonrectifying behaviors as the electrodes are pulled apart, which is consistent with recent experimental results.

Item Type: Article
Uncontrolled Keywords: 2007 AREP IA53 2007 P
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physical Review B
Volume: 75
Page Range: 041402(R)
Identification Number: 10.1103/PhysRevB.75.041402
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:01
Last Modified: 23 Jul 2013 10:01
URI: http://eprints.esc.cam.ac.uk/id/eprint/138

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