화학공학소재연구정보센터
Chemical Physics Letters, Vol.686, 103-110, 2017
Large scale structural optimization of trimetallic Cu-Au-Pt clusters up to 147 atoms
The stable structures of Cu-Au-Pt clusters up to 147 atoms are optimized by using an improved adaptive immune optimization algorithm (AIOA-IC method), in which several motifs, such as decahedron, icosahedron, face centered cubic, sixfold pancake, and Leary tetrahedron, are randomly selected as the inner cores of the starting structures. The structures of Cu(8)AunPt(30-n) (n = 1-29), Cu(8)AunPt(47-n) (n = 1-46), and partial 75-, 79-, 100-, and 147-atom clusters are analyzed. Cu12Au93Pt42 cluster has onion-like Mackay icosahedral motif. The segregation phenomena of Cu, Au and Pt in clusters are explained by the atomic radius, surface energy, and cohesive energy. (C) 2017 Elsevier B.V. All rights reserved.