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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=38, 236, 1514).
Keith et al. (Wed,) studied this question.