Abstract

In general, searching the lowest-energy structures is considerably more time-consuming for bimetallic clusters than for monometallic ones because of the presence of an increasing number of homotops and geometrical isomers. In this article, a basin hopping genetic algorithm (BHGA), in which the genetic algorithm is implanted into the basin hopping (BH) method, is proposed to search the lowest-energy structures of 13-, 38-, and 55-atom PtCo bimetallic clusters. The results reveal that the proposed BHGA, as compared with the standard BH method, can markedly improve the convergent speed for global optimization and the possibility for finding the global minima on the potential energy surface. Meanwhile, referencing the monometallic structures in initializations may further raise the searching efficiency. For all the optimized clusters, both the excess energy and the second difference of the energy are calculated to examine their relative stabilities at different atomic ratios. The bond order parameter, the similarity function, and the shape factor are also adopted to quantitatively characterize the cluster structures. The results indicate that the 13- and the 55-atom systems tend to be icosahedral despite different degrees of lattice distortions. In contrast, for the 38-atom system, Pt10Co28, Pt11Co27, Pt17Co21, Pt19Co19, Pt20Co18, and Pt30Co8 tend to be disordered, while Pt21Co17 presents a defected face-centered cubic (fcc) structure, and the remaining clusters are perfect fcc. The methodology and results of this work have referential significance to the exploration of other alloy clusters.