期刊
CHEMPHYSCHEM
卷 23, 期 8, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.202200035
关键词
nanoclusters; nanoalloys; AuRh; synthesis; density functional calculations; multiscale modelling
资金
- EC Research Innovation Action under the H2020 Programme [INFRAIA-2016-1-730897]
- UPV/EHU
- MIUR-FARE
- Grupos Consolidados UPV/EHU del Gobierno Vasco [IT1249-19]
- Grant QuEST - MCIN/AEI [PID2020-112811GB-I00]
- ERDF A way of making Europe by the European Union
- Engineering and Physical Sciences Research Council (EPSRC) through the Centre for Doctoral Training Cross-Disciplinary Approaches to Non-Equilibrium Systems (CANES) [EP/L015854/1]
- Royal Society [RG120207]
- EPSRC [EP/P020194/1, EP/T022213/1, EP/R029431]
- Universita degli Studi di Milano within the CRUI-CARE Agreement
This study investigates the formation process of AuRh nanoalloys and the correlation between their structure and properties using Molecular Dynamics calculations and Density Functional Theory.
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.
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