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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
Date Published06
Type of ArticleArticle
ISBN Number2158-3226
Accession NumberWOS:000357608000059
Keywordsatom, cage clusters, pb, si, sn

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).

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Exploratory Theory