Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles

被引：14

作者：

Barcaro, Giovanni ^{[1
]}

Monti, Susanna ^{[2
]}

Sementa, Luca ^{[1
]}

Carravetta, Vincenzo ^{[1
]}

机构：

[1] Inst Chem & Phys Proc, CNR IPCF, Via G Moruzzi 1, I-56124 Pisa, Italy

[2] Inst Chem Organometall Cpds, CNR ICCOM, Via G Moruzzi 1, I-56124 Pisa, Italy

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2017年 / 13卷 / 08期

关键词：

SIZED SILICON CLUSTERS; GLOBAL GEOMETRY OPTIMIZATION; ALGORITHM; CYSTEINE; GLYCINE; CATIONS; DISSOCIATION; CHALLENGES; ENERGIES; CARBIDE;

D O I：

10.1021/acs.jctc.7b00445

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：

A novel computational approach, based on classical reactive molecular dynamics simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for modeling large Si nanopartides. The force field parameters, which can describe bond breaking and formation, are derived by reproducing energetic and structural properties of a set of Si clusters increasing in size. These reference models are obtained through a new protocol based on a joint high temperature RMD/low temperature Basin Hopping QC search. The different procedures of estimating optimal force field parameters and their performance are discussed in detail.

引用

页码：3854 / 3861

页数：8

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