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The interplay between groups of water molecules and single-atom contacts, asreflected in the electrical conductances and mechanical forces of copper atomicjunctions, is explored by means of first-principles theory and semi-empiricalcalculations. We study the influence of the atomic geometries of copperelectrodes with pyramidal and non-crystalline structures in the presence andabsence of water on the conductance profiles as the electrodes approach eachother. It is shown that the atomic arrangements of nano-contacts have crucialeffects on the formation of plateaus and the conductance values. Groups ofhydrogen bonded water molecules bridge the junction electrodes before a directCu-Cu contact between the electrodes is made. However, the bridging of the twocopper electrodes by a single H$_{2}$O molecule only occurs in the junctionswith pyramidal electrodes. Our findings reveal that the presence of H$_{2}$Omolecules modifies strongly the conductance profile of these junctions. In theabsence of water molecules, the pyramidal junctions exhibit continuoustransitions between integer conductance plateaus, while in the presence ofH$_{2}$O molecules, these junctions show abrupt jump to contact behavior and nowell-defined conductance plateaus. By contrast, in the absence of H$_{2}$Omolecules, the non-crystalline junctions display jump to contact behavior andno well-defined plateaus, while in the presence of H$_{2}$O molecules theyexhibit a jump to contact and abrupt transitions between fractional and integerplateaus.

Mechanisms of jump to contact and conductance plateau formation in copper atomic junctions in vacuum and aqueous environments