Dresden 2011 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 54: Particles and clusters I

O 54.4: Vortrag

Mittwoch, 16. März 2011, 15:45–16:00, WIL C307

Reactive forcefield for simulating gold surfaces and nanoparticles — •Donato Fantauzzi, John Keith, Josef Anton, and Timo Jacob — Ulm University, Albert-Einstein-Allee 47, D-89069 Ulm, Germany

Due to its special physicochemical properties Gold has reached a wide range in modern-day applications, e.g. in electronics, nanotechnology, and catalysis. This has stimulated many experimental and theoretical studies in the past decades. Unfortunately, theoretical contributions on the QM level of theory are restricted by the computational expense, motivating the development of empirical atomistic interaction potentials to rapidly simulate atomic-level phenomena on larger-scale systems [1]. However, the parametrization of these (semi-)empirical potentials to specific physical data often limits their transferability.

In our work we report how to construct a ReaxFF (reactive forcefield) potential from first-principles for broad material applications. After comparing this reactive forcefield to other available forcefields reported in literature, we show that this potential is capable of reproducing qualitatively and quantitatively binding energies and diffusion barrier profiles for surface processes, as well as bulk equations of state. A strict transferability test on effective cohesive energies of molecular clusters indicated the capability to not only study bulk and single crystal surfaces, but also the morphology of Au nanoparticles [2].

[1] M. S. Daw, and M. I. Baskes, Phys. Rev. Lett 50, 1285 (1983) [2] J. A. Keith, D. Fantauzzi, T. Jacob, A. C. T. van Duin, Phys. Rev. B 81, 235404 (2010)