Reactive forcefield for simulating gold surfaces and nanoparticles

John A. Keith, Donato Fantauzzi, Timo Jacob, Adri C.T. Van Duin

Research output: Contribution to journalArticle

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Abstract

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 languageEnglish (US)
Article number235404
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number23
DOIs
Publication statusPublished - Jun 2 2010

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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