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Structures and stability of metal-doped GenM (n=9, 10) clusters

TitleStructures and stability of metal-doped GenM (n=9, 10) clusters
Publication TypeJournal Article
Year of Publication2015
AuthorsQin, W, Lu, WC, Xia, LH, Zhao, LZ, Zang, QJ, Wang, CZ, Ho, KM
JournalAip Advances
Volume5
Pagination067159
Date Published06
Type of ArticleArticle
ISBN Number2158-3226
Accession NumberWOS:000357608000059
Keywordsatom, cage clusters, pb, si, sn
Abstract

The lowest-energy structures of neutral and cationic GenM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge-9 and Ge-10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Ge-n clusters. However, the neutral and cationic FeGe9,10, MnGe9,10 and Ge10Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Ge-n clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge9,10Fe and Ge9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities. (C) 2015 Author(s).

DOI10.1063/1.4923316
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Exploratory Theory