Study of the stability of small AuRh clusters found by a Genetic Algorithm methodology

A comparative theoretical study has been performed on AumRhn, (6 <= m + n <= 10) clusters in the gas phase. The combined use of Density Functional Theory (DFT) calculations and the Mexican Enhanced Genetic Algorithm (MEGA) has been employed to efficiently explore the potential energy surface. Our results show interesting structural changes, such as the 2D-3D transformation on varying the AumRhn composition. New structures of high stability are obtained when compared with either gold or rhodium pure clusters. The results show that the cluster properties exhibit different kind of dependencies on both the Au:Rh ratio and the cluster size. (C) 2017 Elsevier B.V. All rights reserved.