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

Published

Author(s)

Francesca M. Tavazza, Lyle E. Levine, Anne M. Chaka

Abstract

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.
Citation
Modelling and Simulation in Materials Science and Engineering
Volume
19

Citation

Tavazza, F. , Levine, L. and Chaka, A. (2011), 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 April 22, 2024)
Created September 30, 2011, Updated November 10, 2018