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

Journal Article · · AIP Advances
DOI:https://doi.org/10.1063/1.4923316· OSTI ID:1222952
 [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)
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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.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
21203105; 21273122; 2014M561885; W-7405-ENG-82
OSTI ID:
1222952
Journal Information:
AIP Advances, Vol. 5, Issue 6; ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 15 works
Citation information provided by
Web of Science

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Cited By (1)

Insights of the role of shell closing model and NICS in the stability of NbGen (n = 7–18) clusters: a first-principles investigation journal August 2018

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