Global optimisation and growth simulation of AuCu clusters
Abstract
Global optimisation techniques and Molecular Dynamics simulations are employed to investigate the structure and the chemical order of AuCu clusters, with composition Au0.75Cu0.25, Au0.5Cu0.5 and Au0.25Cu0.75. Global optimisations by Parallel Excitable Walkers algorithm have located the global minimum configurations of clusters at size N = 100, 160 and 200 atoms. Stable clusters do not exhibit any alloy-like ordering, and combine the tendency to surface segregation of the gold atoms with the icosahedral structural motif. As unique exception to the icosahedral trend, an almost perfect decahedron is located at size N = 100, exhibiting
- This article is part of the themed collection: Nanoalloys