Searching for the optimum structures of alloy nanoclusters.
Recent advances in computational methods for searching for the most stable structures of alloy nanoparticles are reviewed. A methodology based on extensive global optimization searches within an empirical potential model in conjunction with structure recognition algorithms and subsequent density-functional local relaxation of the lowest-energy structures pertaining to each different structural basin is proposed. Applications to different systems, including Cu-Ag, Cu-Au, Ni-Ag, Co-Ag, Co-Au, Ni-Au and Pd-Pt clusters, are presented.
Ferrando
Riccardo
R
Dipartimento di Fisica, Università di Genova, INFM and IMEM/ CNR, Via Dodecaneso 33, 116146 Genova, Italy. ferrando@fisica.unige.it
Fortunelli
Alessandro
A
Johnston
Roy L
RL