DOI: 10.1063/1.1898223. Global optimization of bimetallic cluster structures. I. Size-mismatched Ag–Cu, Ag–Ni, and Au

Global optimization of bimetallic cluster structures. I. Size-mismatched Ag–Cu, Ag–Ni, and Au–Cu systems

10.1063/1.1898223

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A genetic algorithm approach is applied to the optimization of the potential energy of a wide range of binary metallic nanoclusters, Ag–Cu, Ag–Ni, Au–Cu, Ag–Pd, Ag–Au, and Pd–Pt, modeled by a semiempirical potential. The aim of this work is to single out the driving forces that make different structural motifs the most favorable at different sizes and chemical compositions. Paper I is devoted to the analysis of size-mismatched systems, namely, Ag–Cu, Ag–Ni, and Au–Cu clusters. In Ag–Cu and Ag–Ni clusters, the large size mismatch and the tendency of Ag to segregate at the surface of Cu and Ni lead to the location of core-shell polyicosahedral minimum structures. Particularly stable polyicosahedral clusters are located at size N=34 (at the composition with 27 Ag atoms) and N=38 (at the composition with 32 and 30 Ag atoms). In Ag–Ni clusters, Ag32Ni13 is also shown to be a good energetic configuration. For Au–Cu clusters, these core-shell polyicosahedra are less common, because size mismatch is not reinforced by a strong tendency to segregation of Au at the surface of Cu, and Au atoms are not well accommodated upon the strained polyicosahedral surface.

Bibliography

Rapallo, A., Rossi, G., Ferrando, R., Fortunelli, A., Curley, B. C., Lloyd, L. D., Tarbuck, G. M., & Johnston, R. L. (2005). Global optimization of bimetallic cluster structures. I. Size-mismatched AgâCu, AgâNi, and AuâCu systems. The Journal of Chemical Physics, 122(19).

Authors 8

Arnaldo Rapallo (first)
Giulia Rossi (additional)
Riccardo Ferrando (additional)
Alessandro Fortunelli (additional)
Benjamin C. Curley (additional)
Lesley D. Lloyd (additional)
Gary M. Tarbuck (additional)
Roy L. Johnston (additional)

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Dates

Type	When
Created	20 years, 3 months ago (May 13, 2005, 6:08 p.m.)
Deposited	2 years ago (Aug. 4, 2023, 6:30 a.m.)
Indexed	2 weeks, 2 days ago (Aug. 6, 2025, 9:21 a.m.)
Issued	20 years, 3 months ago (May 15, 2005)
Published	20 years, 3 months ago (May 15, 2005)
Published Online	20 years, 3 months ago (May 17, 2005)
Published Print	20 years, 3 months ago (May 15, 2005)

Funders 0

None

BibTeX

@article{Rapallo_2005, title={Global optimization of bimetallic cluster structures. I. Size-mismatched Ag–Cu, Ag–Ni, and Au–Cu systems}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1898223}, DOI={10.1063/1.1898223}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rapallo, Arnaldo and Rossi, Giulia and Ferrando, Riccardo and Fortunelli, Alessandro and Curley, Benjamin C. and Lloyd, Lesley D. and Tarbuck, Gary M. and Johnston, Roy L.}, year={2005}, month=may }

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