Structures and stability of metal-doped Ge{sub n}M (n = 9, 10) clusters
- Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, and College of Physics, Qingdao University, Qingdao, Shandong 266071 (China)
- Department of Physics and Astronomy and Ames Laboratory-U.S. DOE and, Iowa State University, Ames, Iowa 50011 (United States)
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.
- OSTI ID:
- 22493918
- Journal Information:
- AIP Advances, Vol. 5, Issue 6; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
- Country of Publication:
- United States
- Language:
- English
Insights of the role of shell closing model and NICS in the stability of NbGen (n = 7–18) clusters: a first-principles investigation
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journal | August 2018 |
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