Authors Referees APS Members |
November 2007, to be published in Physical Review B15
Conductance, contacts, and interface states in single alkanedithiol molecular
junctions
We calculate the conductance of Au-alkanedithiol-Au molecular junctions from first-principles, finding agreement with measured data [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. © 2008 The American Physical Society.
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