Role of structural evolution in the quantum conductance behavior of gold nanowires during stretching

Gold nanowires generated by mechanical stretching have been shown to adopt only three kinds of configurations where their atomic arrangements adjust such that either the [100], [111], or [110] zone axis lies parallel to the elongation direction. We have analyzed the relationship between structural rearrangements and electronic transport behavior during the elongation of Au nanowires for each of the three possibilities. We have used two independent experiments to tackle this problem: high-resolution transmission electron microscopy to observe the atomic structure and a mechanically controlled break junction to measure the transport properties. We have estimated the conductance of nanowires using a theoretical method based on the extended Huckel theory that takes into account the atom species and their positions. Aided by these calculations, we have consistently connected both sets of experimental results and modeled the evolution process of gold nanowires whose conductance lies within the first and third conductance quanta. We have also presented evidence that carbon acts as a contaminant, lowering the conductance of one-atom-thick wires.