Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
5 years ago

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

Study of the stability of small AuRh clusters found by a Genetic Algorithm methodology
A comparative theoretical study has been performed on Au m Rh n (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 Au:Rh 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.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304073

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