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Title: Structures and stability of metal-doped Ge nM (n = 9, 10) clusters

The lowest-energy structures of neutral and cationic Ge nM (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 FeGe 9,10,MnGe 9,10 and Ge 10Al 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 Ge 9,10Fe and Ge 9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [2]
  1. Qingdao Univ. (China)
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
21203105; 21273122; 2014M561885; W-7405-ENG-82
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 5; Journal Issue: 6; Journal ID: ISSN 2158-3226
American Institute of Physics (AIP)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States