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Optimization of bimetallic Cu–Au and Ag–Au clusters by using a modified adaptive immune optimization algorithm
Author(s) -
Wu Xia,
Cai Wensheng,
Shao Xueguang
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21197
Subject(s) - bimetallic strip , icosahedral symmetry , cluster (spacecraft) , atom (system on chip) , crystallography , cluster size , chemistry , materials science , computational chemistry , molecular dynamics , computer science , metallurgy , metal , programming language , embedded system
A modified adaptive immune optimization algorithm (AIOA) is designed for optimization of Cu–Au and Ag–Au bimetallic clusters with Gupta potential. Compared with homoatom clusters, there are homotopic isomers in bimetallic cluster, so atom exchange operation is presented in the modified AIOA. The efficiency of the algorithm is tested by optimization of Cu n Au 38‐ n (0 ≤ n ≤ 38). Results show that all the structures with the putative global minimal energies are successfully located. In the optimization of Ag n Au 55‐ n (0 ≤ n ≤ 55) bimetallic clusters, all the structures with the reported minimal energies are obtained, and 36 structures with even lower potential energies are found. On the other hand, with the optimized structures of Cu n Au 55‐ n , it is shown that all 55‐atom Cu–Au bimetallic clusters are Mackay icosahedra except for Au 55 , which is a face‐centered cubic (fcc)‐like structure; Cu 55 , Cu 12 Au 43 , and Cu 1 Au 54 have two‐shell Mackay icosahedral geometries with I h point group symmetry. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009