Investigation of structural properties of Co-Pd-Au ternary nanoalloys with simulation method

Nanoalloys are of great scientific and practical importance for understanding the electrical, mechanical, optical, catalytic, magnetic and thermal properties of materials produced at nano scale. In this study, structural properties of Co-Pd-Au ternary nanoalloys with core-shell structure were investigated by simulation techniques. In the investigation of nanoalloys, interatomic interactions were modelled by using Gupta many-body potential energy function. The geometry optimization of the nanoalloys were obtained by Monte Carlo simulation method using Basin Hopping algorithm. The global minimum structures of Co-Pd-Au nanoalloys were obtained by keeping the number of Co atoms constant and changing the number of Au and Pd atoms. After geometry optimization, when we investigated the structures of nanoalloys, it is found that, core was occupied by Co atoms and surface were occupied by Au and Pd atoms for all compositions. The most stable compositions of nanoalloys were obtained by using the excess energy and second difference energy analyses.