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Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties

We studied the formation of AuRh nanoalloys (between 20–150 atoms) in the gas phase by means of Molecular Dynamics (MD) calculations, exploring three possible formation processes: one‐by‐one growth, coalescence, and nanodroplets annealing. As a general trend, we recover a predominance of Rh@Au core‐...

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Detalles Bibliográficos
Autores principales: Vanzan, Mirko, Jones, Robert M., Corni, Stefano, D'Agosta, Roberto, Baletto, Francesca
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9314847/
https://www.ncbi.nlm.nih.gov/pubmed/35156760
http://dx.doi.org/10.1002/cphc.202200035
Descripción
Sumario:We studied the formation of AuRh nanoalloys (between 20–150 atoms) in the gas phase by means of Molecular Dynamics (MD) calculations, exploring three possible formation processes: one‐by‐one growth, coalescence, and nanodroplets annealing. As a general trend, we recover a predominance of Rh@Au core‐shell ordering over other chemical configurations. We identify new structural motifs with enhanced thermal stabilities. The physical features of those selected systems were studied at the Density Functional Theory (DFT) level, revealing profound correlations between the nanoalloys morphology and properties. Surprisingly, the arrangement of the inner Rh core seems to play a dominant role on nanoclusters’ physical features like the HOMO‐LUMO gap and magnetic moment. Strong charge separations are recovered within the nanoalloys suggesting the existence of charge‐transfer transitions.