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Optimization of chemical ordering in AgAu nanoalloys (Articolo in rivista)

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Optimization of chemical ordering in AgAu nanoalloys (Articolo in rivista) (literal)

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Manuella Cerbelaud 1,2, Riccardo Ferrando 1,2, Giovanni Barcaro 3 and Alessandro Fortunelli 3 (2011)
Optimization of chemical ordering in AgAu nanoalloys
in PCCP. Physical chemistry chemical physics (Print); Royal Society of Chemistry, Cambridge (Regno Unito)
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Manuella Cerbelaud 1,2, Riccardo Ferrando 1,2, Giovanni Barcaro 3 and Alessandro Fortunelli 3 (literal)

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[ 1 ] Dipartimento Fis, I-16146 Genoa, Italy; [ 2 ] CNR IMEM, I-16146 Genoa, Italy; [ 3 ] CNR IPCF, I-56124 Pisa, Italy (literal)

Titolo

Abstract

The determination of optimal chemical ordering in nanoalloys, i.e. of the most stable pattern in which atoms are arranged in bi- or multicomponent metallic clusters, is quite complex due to the enormous number of different possible configurations. This problem is very difficult to tackle by first-principle methods except for very small systems. On the other hand, the treatment at the atomistic potential level is complicated in many cases (such as AgAu) by charge transfer effects between atoms of different species in different coordination environments. Here an empirical atomistic model is developed to take into account such effects. The model is used to determine the optimal chemical ordering in AgAu nanoalloys. Charge transfer between atoms is taken into account by a modification of the charge equilibration method of Goddard and Rappe´ [J. Phys. Chem., 1991, 95, 3358], in which a coordination-dependent electronegativity and hardness are introduced. The model is applied to the determination of chemical ordering in AgAu nanoalloys. It is shown that the inclusion of charge transfer effects is important for improving the agreement of the atomistic model with density-functional calculations, leading to the determination of lower-energy chemical ordering patterns. (literal)

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