Conductance, contacts, and interface states in single alkanedithiol molecular junctions

Chao-Cheng Kaun and Tamar Seideman

Phys. Rev. B 77, 033414 – Published 23 January 2008

Abstract

We calculate the conductance of Au-alkanedithiol-Au molecular junctions from first principles, finding agreement with measured data [B. Xu and N. J. Tao, Science 301, 1221 (2003)] for junctions where the terminal S atoms are attached to top sites of the gold electrodes. A major effect of the contact geometry on the conduction properties is found, whose origin is traced to the symmetry and spatial localization of the interface states. The implications of our finding to ongoing experiments are noted.

Received 4 November 2006

DOI:https://doi.org/10.1103/PhysRevB.77.033414

Authors & Affiliations

Chao-Cheng Kaun^* and Tamar Seideman^†

Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, USA

^*Present address: Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan, Republic of China.
^†Author to whom correspondence should be addressed; t-seideman@northwestern.edu

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Vol. 77, Iss. 3 — 15 January 2008

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