期刊
PHYSICAL REVIEW B
卷 81, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.235404
关键词
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资金
- Alexander von Humboldt Foundation (AvH)
- Fonds der Chemischen Industrie (FCI)
- Deutsche Forschungsgemeinschaft (DFG)
- [KISK C000032472]
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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