Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems.
Genetic algorithm global optimization of Ag-Pd, Ag-Au, and Pd-Pt clusters is performed. The 34- and 38-atom clusters are optimized for all compositions. The atom-atom interactions are modeled by a semiempirical potential. All three systems are characterized by a small size mismatch and a weak tendency of the larger atoms to segregate at the surface of the smaller ones. As a result, the global minimum structures exhibit a larger mixing than in Ag-Cu and Ag-Ni clusters. Polyicosahedral structures present generally favorable energetic configurations, even though they are less favorable than in the case of the size-mismatched systems. A comparison between all the systems studied here and in the previous paper (on size-mismatched systems) is presented.
Rossi
Giulia
G
Istituto Nazionale per la Fisica della Materia (INFM) ed il Magnetismo/Consiglio Nazionale delle Ricerche (IMEM/CNR), Dipartimento di Fisica dell'Universita di Genova, via Dodecaneso, 33, 116146 Genova, Italy.
Ferrando
Riccardo
R
Rapallo
Arnaldo
A
Fortunelli
Alessandro
A
Curley
Benjamin C
BC
Lloyd
Lesley D
LD
Johnston
Roy L
RL