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

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 $\text{IV}$ curves alternate between rectifying and non-rectifying behaviors as the electrodes are pulled apart, which is consistent with recent experimental results.

References in corpus (5)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Density functional method for nonequilibrium electron transport
• Driving current through single organic molecules
• Mechanical properties and formation mechanisms of a wire of single gold atoms

Cited by in corpus (2)

• Modeling Single Molecule Junction Mechanics as a Probe of Interface Bonding
• Iron oxide doped boron nitride nanotubes: structural and magnetic properties