Global minima and structural properties of Au Fe nanoalloys from a Mexican Enhanced Genetic Algorithm-based Density Functional Theory

Abstract The limited mutual solubility between Au and Fe in the bulk scale has inhibited the formation of their alloys. Here we report the lowest energy structures of AuFe alloys in subnanometre scale, employing the Mexican Enhanced Genetic Algorithm coupled with density functional theory. The energetics, structural transitions, and tendency of segregation have been analysed by different stability criteria. Physico-chemical properties for all compositions have been studied using Koopman’s approximation. The topological parameters for the metal-metal interactions have been calculated using QTAIM theory. Exploring such valuable theoretical insights is of great importance in investigating new AuFe nanoalloy-based materials for technological applications.