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 Aun (n=38,236,1514).
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jun 2 2010|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics