Simulation approaches for studying the conductance behavior of gold nanowires during tensile deformation.
Francesca M. Tavazza, Lyle E. Levine, Anne M. Chaka
Under tensile deformation, gold nanowires thin progressively through a series of metastable ordered structures down to a single atom chain. The conductance of these 1D, 2D or 3D 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 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.
Modelling and Simulation in Materials Science and Engineering
, Levine, L.
and Chaka, A.
Simulation approaches for studying the conductance behavior of gold nanowires during tensile deformation., Modelling and Simulation in Materials Science and Engineering, [online], https://doi.org/10.1088/0965-0393/19/7/074001
(Accessed June 5, 2023)