Molecular dynamics simulations of stretched gold nanowires - the relative utility of different semiempirical potentials

Q. Pu, Y. Leng, L. Tsetseris, H. S. Park, S. T. Pantelides and P. T. Cummings, Journal of Chemical Physics, 126, 144707 (2007).

The mechanical elongation of a finite gold nanowire has been studied by molecular dynamics (MD) simulations using different semiempirical potentials for transition metals. These potentials have ben widely used to study the mechanical properties of finite metal clusters. Combining density functional theory (DFT) calculations along several atomic-configuration trajectories predicted by different semiempirical potentials, we conclude that the second-moment approximation of the tight-binding potential (TB-SMA) is the most suitable one to describe the energetics of finite Au clusters. We find that for the selected geometries of Au wires studied in this work, the ductile elongation of Au nanowires along 001 direction predicted by TB-SMA potential does not depend on temperature in the range of 0.01-298 K. The elongation leads to the formation of monatomic chains, as has been observed experimentally. The calculated force-versus-elongation curve is remarkably consistent with available experimental data.

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