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

• Published in: Chemphyschem Vol. 23; no. 8; pp. e202200035 - n/a
• Main Authors: Vanzan, Mirko, Jones, Robert M., Corni, Stefano, D'Agosta, Roberto, Baletto, Francesca
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 20-04-2022; John Wiley and Sons Inc
• Subjects: AuRh; Charge transfer; Coalescing; density functional calculations; Density functional theory; Gold - chemistry; Magnetic moments; Magnetics; Molecular dynamics; Molecular orbitals; multiscale modelling; Nanoalloys; Nanoclusters; Physical properties; Rhodium; synthesis; Vapor phases; nanoalloys; synthesis; density functional calculations; nanoclusters; AuRh; multiscale modelling
• ISSN: 1439-4235; 1439-7641; 1439-7641
• DOI: 10.1002/cphc.202200035

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.
The synthesis and physical properties of AuRh nanoalloys, with size range between 20–150 atoms, are studied by means of molecular dynamics and density functional theory calculations. The best synthetic route towards stable nanosystems is reported along with their physical features, which show unique characteristics that have active potential in photocatalytic applications.