Structural distribution in mixed ternary noble gas and Lennard-Jones clusters

The geometrical structures and energies of mixed 38- and 55-atom Ar-Kr-Xe clusters are investigated. The interaction is described by ternary Lennard-Jones (TLJ) potential. The stable structures are optimized by adaptive immune optimization algorithm. Results show that in Ar12KrmXen (m + n = 26) clusters, there exist amorphous and polytetrahedral configurations, and in Ar13KrmXen (m + n = 42) clusters, structures are categorized into four classes, i.e., 8 Mackay icosahedra, 19 amorphous structures, 4 sixfold pancake structures, and 10 ring-like structures. Furthermore, strain energies in Ar-Kr-Xe clusters are studied to propose the possible ways of reducing strain. To investigate the potential energy surface of Ar-Kr-Xe clusters in TLJ model potential, the bond numbers of the Ar12Kr13Xe13 cluster and A12B13C13 TLJ model potential are compared, and the case of the former one is studied in the bond number phase diagram of the latter one.

Highlights► The structures of Ar-Kr-Xe clusters are studied by ternary Lennard-Jones potential. ► Reduced strain energies are studied to propose the ways of reducing strain. ► The structures of A12B13C13 model with different finite distance parameters are located. ► The bond number phase diagram of A12B13C13 and Ar12Kr13Xe13 cluster is studied.