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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Veröffentlicht in:The European physical journal. D, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2016-10, Vol.70 (10), p.1-8, Article 208
Hauptverfasser: Sosa-Hernández, Elisa Marina, Montejano-Carrizales, Juan Martin, Alvarado-Leyva, Pedro Gilberto
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Sprache:eng
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Zusammenfassung: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