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

Research output: Contribution to journalArticlepeer-review

Authors

  • Fernando Buendía
  • Jorge A. Vargas
  • Roy Johnston
  • Marcela R. Beltrán

Colleges, School and Institutes

External organisations

  • Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México

Abstract

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 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.

Details

Original languageEnglish
Pages (from-to)51-58
JournalComputational and Theoretical Chemistry
Volume1119
Early online date11 Sep 2017
Publication statusPublished - 1 Nov 2017