abstract

• Abstract: We report DFT calculations about the global minimum structures, stability and electronicproperties of small free NixSny nanoalloys(x %2b y ≤5), by using the free SIESTA code. Our results show that the optimizedstructures of these binary nanoalloys prefer geometries with high coordination and showsignificant variations as compared to lower energies structures of the pure clusters. Theexcess energy reveals a favorable mixing of the constituent atoms for all the clustersstudied here. The electronic behavior is analyzed through the ionization potential,electron affinity and hardness. Graphical abstract: [Figure not available: see fulltext.] © 2016, EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.

authors

• Alvarado Leyva Pedro Gilberto
• Montejano Carrizales Juan Martin
• Sosa-Hernández E.M.

publication date

• 2016-01-01

published in

• European Physical Journal D  Journal

keywords

• Clusters and Nanostructures

Digital Object Identifier (DOI)

• 10.1140/epjd/e2016-70200-0

start page

end page

volume

• 70

issue

• 10