2015/02/25 by Kayoung Yun, Pil-Ryung Cha, Yun, Kayoung +7
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1502.07372
7 Pages in two-column mode. 8 figures
arxiv created 2015/02/25 · arxiv updated 2015/02/27
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely recognized as catalysts and hydrogen sensors. Compared to unary systems, alloys present more structural complexity with various compositional configurations. Therefore, it is important to understand energetically preferred atomic structures of bimetallic nanoalloys. In this study, we performed a series of simulated annealing Monte Carlo simulations to predict the energetically stable atomic arrangement of Pd-Pt nanoparticles and nanowires as a function of composition based on a set of carefully designed empirical potential models. Both the Pd-Pt nanoparticles and nanowires exhibit quasi-ordered configurations, quite similar to bulk alloy phases such as the \rm L10 and the \rm L12 structures with substantial surface segregation effects. We believe that this study can provide a theoretical guide for the design of various bimetallic nanomaterials.