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Title: Structures and stability of metal-doped GenM (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 Ge9 and Ge10 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 Gen 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 Gen 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.
 [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