Reactive forcefield for simulating gold surfaces and nanoparticles

被引：66

作者：

Keith, John A. ^{[1
]}

Fantauzzi, Donato ^{[1
]}

Jacob, Timo ^{[1
]}

van Duin, Adri C. T. ^{[2
]}

机构：

[1] Univ Ulm, Inst Elektrochem, D-89069 Ulm, Germany

[2] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16801 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 23期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; CORRECTED EFFECTIVE-MEDIUM; EMBEDDED-ATOM-METHOD; FCC METALS; INTERATOMIC POTENTIALS; ENERGY; FIELD; CLUSTERS; REAXFF; ALLOYS;

D O I：

10.1103/PhysRevB.81.235404

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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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页数：8

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