Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties.
AuRh
density functional calculations
multiscale modelling
nanoalloys
nanoclusters
synthesis
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
20 04 2022
20 04 2022
Historique:
revised:
09
02
2022
received:
15
01
2022
pubmed:
15
2
2022
medline:
22
4
2022
entrez:
14
2
2022
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 35156760
doi: 10.1002/cphc.202200035
pmc: PMC9314847
doi:
Substances chimiques
Gold
7440-57-5
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202200035Subventions
Organisme : EC Research Innovation Action
ID : INFRAIA-2016-1-730897
Organisme : UPV/EHU
Organisme : MIUR-FARE
Organisme : Grupos Consolidados UPV/EHU del Gobierno Vasco
ID : IT1249-19
Organisme : Grupos Consolidados UPV/EHU del Gobierno Vasco
ID : PID2020-112811GB-I00
Organisme : European Union
Organisme : Engineering and Physical Sciences Research Council (EPSRC)
ID : EP/L015854/1
Organisme : Royal Society
ID : RG120207
Organisme : EPSRC
ID : EP/P020194/1
Organisme : EPSRC
ID : EP/T022213/1
Organisme : EPSRC
ID : EP/R029431
Organisme : HPC-EUROPA3
ID : INFRAIA-2016-1-730897
Organisme : EC Research Innovation Action
Organisme : EPCC
Organisme : Plasmochem
Organisme : QuEST
ID : PID2020-112811GB-I00
Organisme : MCIN/AEI/10.13039/501100011033
Organisme : ERDF A way of making Europe
Organisme : Engineering and Physical Sciences Research Council (EPSRC)
Organisme : Centre for Doctoral Training Cross-Disciplinary Approaches to Non-Equilibrium Systems
ID : EP/L015854/1
Informations de copyright
© 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH.
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