Structures of Al-n (n=27, 28, 29 and 30) clusters with double-tetrahedron structures

TitleStructures of Al-n (n=27, 28, 29 and 30) clusters with double-tetrahedron structures
Publication TypeJournal Article
Year of Publication2008
AuthorsZhang W, Lu WC, Sun J, Wang CZ, Ho KM
Journal TitleChemical Physics Letters
Volume455
Pages232-237
Date PublishedApr
Type of ArticleArticle
ISBN Number0009-2614
Accession NumberISI:000255552800021
Keywordsal-77, binding, electronic-structure, METAL-CLUSTERS, small aluminum clusters
Abstract

Global search for lowest-energy structures of neutral aluminum clusters Al-n (n = 27, 28, 29 and 30) was performed using a genetic algorithm (GA) coupled with a tight-binding (TB) method. Structural candidates obtained from our GA search were further optimized with first-principles calculations. It is found that the medium-sized aluminum clusters Al-27 to Al-30 favor double-tetrahedron structures. (C) 2008 Elsevier B.V. All rights reserved.

DOI10.1016/j.cplett.2008.01.070
Alternate JournalChem. Phys. Lett.