Global minimum structures, stability and electronic properties of small NixSny (x + y ≤ 5) bimetallic clusters; a DFT study

We report DFT calculations about the global minimum structures, stability and electronic properties of small free Ni x Sn y nanoalloys ( x + y ≤ 5), by using the free SIESTA code. Our results show that the optimized structures of these binary nanoalloys prefer geometries with high coordination and s...

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Published inThe European physical journal. D, Atomic, molecular, and optical physics Vol. 70; no. 10; pp. 1 - 8
Main Authors Sosa-Hernández, Elisa Marina, Montejano-Carrizales, Juan Martin, Alvarado-Leyva, Pedro Gilberto
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer Berlin Heidelberg 01.10.2016
Springer Nature B.V
Subjects
Applications of Nonlinear Dynamics and Chaos Theory
Atomic
Bimetals
Clusters
Electron affinity
Ionization potentials
Molecular
Nanoalloys
Optical and Plasma Physics
Physical Chemistry
Physics
Physics and Astronomy
Quantum Information Technology
Quantum Physics
Regular Article
Spectroscopy/Spectrometry
Spintronics
Structural stability
Clusters and Nanostructures
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Summary:We report DFT calculations about the global minimum structures, stability and electronic properties of small free Ni x Sn y nanoalloys ( x + y ≤ 5), by using the free SIESTA code. Our results show that the optimized structures of these binary nanoalloys prefer geometries with high coordination and show significant variations as compared to lower energies structures of the pure clusters. The excess energy reveals a favorable mixing of the constituent atoms for all the clusters studied here. The electronic behavior is analyzed through the ionization potential, electron affinity and hardness. Graphical abstract
ISSN:1434-6060
1434-6079
DOI:10.1140/epjd/e2016-70200-0