Structure and electronic behavior of 26-atom Cu-Ag and Cu-Au nanoalloys

We hereby present a density functional theory (DFT) study of the structural, energetic, and electronic properties of the binary clusters Cu n X 26- n (with X = Ag and Au). Our electronic calculations were performed with the DFT package GAUSSIAN 09, and we chose the BPW91 exchange correlation functio...

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Bibliographic Details
Published in:The European physical journal. D, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2016-09, Vol.70 (9), p.1-7, Article 194
Main Authors: Guzmán-Ramírez, Gregorio, Robles, Juvencio, Aguilera-Granja, Faustino
Format: Article
Language:English
Subjects:
Applications of Nonlinear Dynamics and Chaos Theory
Atomic
Clusters
Copper base alloys
Core-shell structure
Density functional theory
Gold
Interatomic distance
Intermetallic compounds
Molecular
Nanoalloys
Optical and Plasma Physics
Organic chemistry
Physical Chemistry
Physics
Physics and Astronomy
Quantum Information Technology
Quantum Physics
Regular Article
Silver
Spectroscopy/Spectrometry
Spintronics
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Summary:We hereby present a density functional theory (DFT) study of the structural, energetic, and electronic properties of the binary clusters Cu n X 26- n (with X = Ag and Au). Our electronic calculations were performed with the DFT package GAUSSIAN 09, and we chose the BPW91 exchange correlation functional in combination with an effective core potential LANL2DZ basis set as our level of theory. We find that in the case of these clusters and in a completely different way – as compared to the bulk chemical order observed in both alloys CuAg (segregation) and CuAu (ordering) –, for small n both Ag and Au clusters exhibit a similar chemical order, finding the Cu atoms in the center of the cluster with the tendency to form core shell structures. On the other hand, for large n values the Ag and Au atoms tend to occupy surface positions forming separated surface islands that keep the two metal atoms separated as long as the concentration allows it. Concerning the structural properties, a clear increase in the interatomic distance of the Ag-Ag and Au-Au surface pairs is observed, particularly in the equiatomic region. In conclusion, both nanoalloys CuAg and CuAu behave quite similarly in contrast to their respective bulk cases. Graphical abstract
ISSN:1434-6060
1434-6079
DOI:10.1140/epjd/e2016-70021-1