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Surface Segregation and Structural Features of Bimetallic Au−Pt Nanoparticles

2010; American Chemical Society; Volume: 114; Issue: 25 Linguagem: Inglês

10.1021/jp100194p

1932-7455

Lei Deng, Wangyu Hu, Huiqiu Deng, Shifang Xiao,

Advanced Chemical Physics Studies

Monte Carlo simulations were carried out to systematically investigate the effects of composition, size, and temperature on the surface segregation and structural features of Au−Pt nanoparticles in the present paper. A strong surface Au enrichment was observed in all of the nanoparticles, and the surface segregation of Au was promoted by increasing the particle sizes. It is found that the core−shell structure was preferred in the equilibrium Au−Pt nanoparticles with low Au composition, and three-shell onion-like structure was formed at high Au composition. The competitive multisite segregation was predicted in the core−shell nanoparticles in which Au atoms favor sites at the vertices, edges, and facets. The reverse temperature dependency of segregation for different surface sites has also been discussed.