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

48 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

Access to Document

10.1103/PhysRevB.81.235404

Fingerprint Dive into the research topics of 'Reactive forcefield for simulating gold surfaces and nanoparticles'. Together they form a unique fingerprint.

Cite this

@article{408ba00de0eb4b2f9dd6dad3e62ae50a,

title = "Reactive forcefield for simulating gold surfaces and nanoparticles",

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).",

author = "Keith, {John A.} and Donato Fantauzzi and Timo Jacob and {Van Duin}, {Adri C.T.}",

year = "2010",

month = jun,

day = "2",

doi = "10.1103/PhysRevB.81.235404",

language = "English (US)",

volume = "81",

journal = "Physical Review B-Condensed Matter",

issn = "1098-0121",

publisher = "American Physical Society",

number = "23",

}

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).

UR - http://www.scopus.com/inward/record.url?scp=77956324714&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77956324714&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.81.235404

DO - 10.1103/PhysRevB.81.235404

M3 - Article

AN - SCOPUS:77956324714

VL - 81

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 23

M1 - 235404

ER -