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  4. Efficiency of random search procedures along the silicon cluster series Sin (n=5-10, 15 and 20)
 
research article

Efficiency of random search procedures along the silicon cluster series Sin (n=5-10, 15 and 20)

Avaltroni, Fabrice  
•
Corminboeuf, Clemence  
2011
Journal of Computational Chemistry

The efficiency of the simplest isomeric search procedure consisting in random generation of sets of atomic coordinates followed by density functional theory geometry optimization is tested on the silicon cluster series (Si-5-10,Si-15,Si-20). Criteria such as yield, isomer distributions and recurrences are used to clearly establish the performance of the approach with respect to increasing cluster size. The elimination of unphysical candidate structures and the use of distinct box shapes and theoretical levels are also investigated. For the smaller Si-n (n = 5-10) clusters, the generation of random coordinates within a spherical box is found to offer a reasonable alternative to more complex algorithms by allowing straightforward identification of every known low-lying local minima. The simple stochastic search of larger clusters (i.e. Si-15 and Si-20) is however complicated by the exponentially increasing number of both low-and high-lying minima leading to rather arbitrary and non-comprehensive results. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1869-1875, 2011

  • Details
  • Metrics
Type
research article
DOI
10.1002/jcc.21769
Web of Science ID

WOS:000290531000009

Author(s)
Avaltroni, Fabrice  
Corminboeuf, Clemence  
Date Issued

2011

Publisher

Wiley-Blackwell

Published in
Journal of Computational Chemistry
Volume

2011

Issue

32

Start page

1869

End page

1875

Subjects

silicon clusters

•

isomer search

•

stochastic search

•

Global Geometry Optimization

•

Theoretical Chemistry

•

Empirical Potentials

•

Atomic Clusters

•

Stability

•

Gold

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
January 24, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/63279
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