Systematic study of low energy geometries of copper nano-junctions exposed to water and to species that can result from dissociation of water.

A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical bonding structure, electrical conductance and inelastic tunneling spectra (IETS) have been determined theoretically for moderately large structures by performing appropriateand semi-empirical calculations. By considering the aforementioned properties, it has been possible to determine that some of the molecular bridging structures may be regarded as being highly-probable outcomes, resulting from the exposure of copper electrodes to the atomic/molecular contaminants.

Controlling the thermoelectric effect by mechanical manipulation of the electron's quantum phase in atomic junctions.

The thermoelectric voltage developed across an atomic metal junction (i.e., a nanostructure in which one or a few atoms connect two metal electrodes) in response to a temperature difference between the electrodes, results from the quantum interference of electrons that pass through the junction multiple times after being scattered by the surrounding defects.

Electrical conductance and structure of copper atomic junctions in the presence of water molecules.

We have investigated Cu atomic contacts in the presence of H2O both experimentally and theoretically. The conductance measurements showed the formation of H2O/Cu junctions with a fixed conductance value of around 0.1 G0 (G0 = 2e(2)/h).

Inelastic tunneling spectroscopy of gold-thiol and gold-thiolate interfaces in molecular junctions: the role of hydrogen.

It is widely believed that when a molecule with thiol (S-H) end groups bridges a pair of gold electrodes, the S atoms bond to the gold and the thiol H atoms detach from the molecule. However, little is known regarding the details of this process, its time scale, and whether molecules with and without thiol hydrogen atoms can coexist in molecular junctions. Here, we explore theoretically how inelastic tunneling spectroscopy (IETS) can shed light on these issues.

Identification of the atomic scale structures of the gold-thiol interfaces of molecular nanowires by inelastic tunneling spectroscopy.

We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy combined with theory can be used to determine these bonding geometries experimentally. With the help of density functional theory, we calculate the relaxed geometries and vibrational modes of extended molecules each consisting of one or two PDT molecules connecting two gold nanoclusters. We formulate a perturbative theory of inelastic tunneling through molecules bridging metal contacts in terms of elastic transmission amplitudes, and use this theory to calculate the inelastic tunneling spectra of the gold-PDT-gold extended molecules.