TY - JOUR
T1 - Reactive forcefield for simulating gold surfaces and nanoparticles
AU - Keith, John A.
AU - Fantauzzi, Donato
AU - Jacob, Timo
AU - Van Duin, Adri C.T.
PY - 2010/6/2
Y1 - 2010/6/2
N2 - 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).
AB - 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).
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U2 - 10.1103/PhysRevB.81.235404
DO - 10.1103/PhysRevB.81.235404
M3 - Article
AN - SCOPUS:77956324714
SN - 1098-0121
VL - 81
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 23
M1 - 235404
ER -