Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 15, Pages 7179-7192Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp1094678
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Funding
- German Research Foundation (DFG) [Sp439/24]
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The structure of the global total-energy minimum for all bimetallic NimAgn nanoalloys with m + n = N = 2-60 atoms has been identified theorectically by combining the embedded-atom model for the total-energy evaluation with the basin-hopping algorithm for global structure optimization. All global minima structures are found to be related to icosahedra and polyicosahedra, except for some Ni- or Ag-rich clusters for N = 38. Through a careful analysis of the total energy as a function of (m,n), various particularly stable structures can be identified. The results show in most cases that Ag-rich structures are more favored and stable compared with the Ni-rich structures. By analyzing the bond-order parameter and the radial distances, we can demonstrative the existence of core-shell structures with a partial segregation of Ag to the surface of the Ni-Ag clusters.
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