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A detailed computational analysis has been performed, considering copperatomic contacts that are exposed directly to water molecules, hydroxyl groups,and monatomic as well as molecular hydrogen and oxygen species. The optimizedphysical bonding structure, electrical conductance and inelastic tunnelingspectra (IETS) have been determined theoretically for moderately largestructures by performing appropriate ab-initio and semi-empirical calculations.By considering the aforementioned properties, it has been possible to determinethat some of the molecular bridging structures may be regarded as beinghighly-probable outcomes, resulting from the exposure of copper electrodes tothe atomic/molecular contaminants. We specifically identify the conductanceproperties of a variety of configurations including examples with very high andvery low conductance values. This is done in order to identify junctiongeometries that may be realized experimentally and their conductance and IETSsignatures. By reporting geometries with very high and very low conductancevalues here, we intend to provide a wider perspective view than previousstudies of copper-molecular junctions that have focused on high conductancestructures. In addition, we explore the properties of metal junctions withmultiple molecules, a class of systems for which little theoretical work hasbeen available in the molecular electronics literature. We find that watermolecules surrounding the junction can influence the bonding geometry of themolecules within the junction and consequently can affect strongly thecalculated conductances of such junctions.

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