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Simulation approaches for studying the conductance behavior of gold nanowires during tensile deformation

Under tensile deformation at 0 K, gold nanowires progressively thin through a series of metastable ordered structures down to a single atom chain. The conductances of these one-, two- or three-dimensional evolving self-ordered atomic structures are examined and used as test cases to explore several critical factors that must be considered when performing such calculations. These factors include the level of theory (tight binding, density functional theory, choice of basis set), the electrode geometry, and finally, the correspondence between conductance properties and the electronic band structure. Several example cases are explored.