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/content/aip/journal/adva/5/6/10.1063/1.4923316
2015-06-26
2016-09-29

Abstract

The lowest-energy structures of neutral and cationic Ge M (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 and Ge 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 clusters. However, the neutral and cationic FeGe,MnGe and Ge Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Ge clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge Fe and Ge Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.

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