A reactive force field (ReaxFF) for zinc oxide

被引：140

作者：

Raymand, David ^{[1
]}

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

Baudin, Micael ^{[1
]}

Hermansson, Kersti ^{[1
]}

机构：

[1] Angstrom Lab, Dept Chem Mat, S-75121 Uppsala, Sweden

[2] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

来源：

SURFACE SCIENCE | 2008年 / 602卷 / 05期

关键词：

zinc oxide; construction and use of effective interatomic interactions; molecular dynamics; density-functional calculations; surface relaxation and reconstruction; surface energy;

D O I：

10.1016/j.susc.2007.12.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have developed a reactive force field (FF) within the ReaxFF framework, for use in molecular dynamics (MD) simulations to investigate structures and reaction dynamics for ZnO catalysts. The force field parameters were fitted to a training set of data points (energies, geometries, charges) derived from quantum-mechanical (QM) calculations. The data points were chosen to give adequate descriptions of (the equations of state for) a number of zinc metal and zinc oxide phases, a number of low-index ZnO surfaces and gas-phase zinc hydroxide clusters. Special emphasis was put on obtaining a good surface description. We have applied the force field to the calculation of atomic vibrational mean square amplitudes for bulk wurtzite-ZnO at 20 K, 300 K and 600 K and we find good agreement with experimental values from the literature. The force field was also applied in a study of the surface growth mechanism for the wurtzite(0001) surface. We find that the growth behavior depends on the presence of surface steps. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：1020 / 1031

页数：12

共 50 条

[41] Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials [J].

Sokol, AA ;

Bromley, ST ;

French, SA ;

Catlow, CRA ;

Sherwood, P .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 99 (05) :695-712

[42]

Somorjai G. A, 2010, Introduction to surface chemistry and catalysis

[43] Complex and oriented ZnO nanostructures [J].

Tian, ZRR ;

Voigt, JA ;

Liu, J ;

McKenzie, B ;

McDermott, MJ ;

Rodriguez, MA ;

Konishi, H ;

Xu, HF .

NATURE MATERIALS, 2003, 2 (12) :821-826

[44] ReaxFF: A reactive force field for hydrocarbons [J].

van Duin, ACT ;

Dasgupta, S ;

Lorant, F ;

Goddard, WA .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (41) :9396-9409

[45] ReaxFFSiO reactive force field for silicon and silicon oxide systems [J].

van Duin, ACT ;

Strachan, A ;

Stewman, S ;

Zhang, QS ;

Xu, X ;

Goddard, WA .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (19) :3803-3811

[46] DELFT MOLECULAR MECHANICS - A NEW APPROACH TO HYDROCARBON FORCE-FIELDS - INCLUSION OF A GEOMETRY-DEPENDENT CHARGE CALCULATION [J].

VANDUIN, ACT ;

BAAS, JMA ;

VANDEGRAAF, B .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1994, 90 (19) :2881-2895

[47] An ab initio study of ZnO(10(1)over-bar0) [J].

Wander, A ;

Harrison, NM .

SURFACE SCIENCE, 2000, 457 (1-2) :L342-L346

[48] Surface structure of zinc oxide (1010), using an atomistic, semi-infinite treatment [J].

Whitmore, L ;

Sokol, AA ;

Catlow, CRA .

SURFACE SCIENCE, 2002, 498 (1-2) :135-146

[49] Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method [J].

Yu, ZG ;

Gong, H ;

Wu, P .

JOURNAL OF CRYSTAL GROWTH, 2006, 287 (01) :199-203

[50] Adhesion and nonwetting-wetting transition in the Al/α-Al2O3 interface -: art. no. 045423 [J].

Zhang, Q ;

Çagin, T ;

van Duin, A ;

Goddard, WA ;

Qi, Y ;

Hector, LG .

PHYSICAL REVIEW B, 2004, 69 (04)

← 1 2 3 4 5 →