Reactive forcefield for simulating gold surfaces and nanoparticles
JA Keith and D Fantauzzi and T Jacob and ACT van Duin, PHYSICAL REVIEW B, 81, 235404 (2010).
We present a ReaxFF reactive forcefield designed to reproduce first- principles density-functional theory (DFT) calculations on gold bulk structures, surfaces, and nanoparticles. We compare the ReaxFF results with those obtained from other atomistic potentials along with results from Perdew-Burke-Ernzerhof-generalized gradient approximation (PBE-GGA) DFT. The new ReaxFF gold force field, which has been trained against various bulk and surface properties calculated by DFT, is subsequently applied to simulated annealing simulations on a range of gold nanoparticles Au(n) (n=38, 236, 1514).
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