Modified genetic algorithms to model cluster structures in medium-size silicon clusters

This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium size silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density-functional theory. For smal...

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Bibliographic Details
Published in:Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2004-05, Vol.69 (5), Article 053202
Main Authors: Bazterra, Victor E., Oña, Ofelia, Caputo, María C., Ferraro, Marta B., Fuentealba, Patricio, Facelli, Julio C.
Format: Article
Language:English
Subjects:
ALGORITHMS
ATOMIC AND MOLECULAR PHYSICS
ATOMIC CLUSTERS
DENSITY FUNCTIONAL METHOD
OPTIMIZATION
SILICON
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Summary:This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium size silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density-functional theory. For small clusters our results agree well with previously reported structures, but for larger ones different structures appear. This is the case of Si{sub 36} where we report a different structure, with significant lower energy than those previously found using limited search approaches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium-size silicon clusters.
ISSN:1050-2947
1094-1622
DOI:10.1103/PhysRevA.69.053202