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Title: Structures and stability of metal-doped Ge{sub n}M (n = 9, 10) clusters

The lowest-energy structures of neutral and cationic Ge{sub n}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{sub 9} and Ge{sub 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{sub n} clusters. However, the neutral and cationic FeGe{sub 9,10},MnGe{sub 9,10} and Ge{sub 10}Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Ge{sub n} clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge{sub 9,10}Fe and Ge{sub 9}Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.
Authors:
; ; ;  [1] ;  [1] ;  [2] ; ;  [3]
  1. Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, and College of Physics, Qingdao University, Qingdao, Shandong 266071 (China)
  2. (China)
  3. Department of Physics and Astronomy and Ames Laboratory-U.S. DOE and, Iowa State University, Ames, Iowa 50011 (United States)
Publication Date:
OSTI Identifier:
22493918
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 6; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ADSORPTION; ALGORITHMS; ALUMINIUM COMPOUNDS; ATOMIC CLUSTERS; ATOMS; DOPED MATERIALS; DYSPROSIUM COMPOUNDS; GERMANIUM SILICIDES; GROUND STATES; IRON COMPOUNDS; LITHIUM COMPOUNDS; MANGANESE COMPOUNDS; MOLECULAR CLUSTERS; NANOMATERIALS; PHASE STABILITY; SURFACES; YTTERBIUM COMPOUNDS