Reactive forcefield for simulating gold surfaces and nanoparticles

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

doi:10.1103/PhysRevB.81.235404

Reactive forcefield for simulating gold surfaces and nanoparticles

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

Research output: Contribution to journal › Article › peer-review

71 Scopus citations

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 language	English (US)
Article number	235404
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	81
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.81.235404
State	Published - Jun 2 2010

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.81.235404

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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).",

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doi = "10.1103/PhysRevB.81.235404",

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AU - Keith, John A.

AU - Fantauzzi, Donato

AU - Jacob, Timo

AU - Van Duin, Adri C.T.

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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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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

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Reactive forcefield for simulating gold surfaces and nanoparticles

Abstract

All Science Journal Classification (ASJC) codes

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