The investigation of structural properties of metal nanoalloys with computational methods

In this study, the global minimum structures of Co-Pd bimetalic ComPdn nanoalloys with all compositions for 34 and 38 atoms have been determined in gas phase with the Monte Carlo simulation method. Basin-Hopping algorithm was used for the global structural optimization and Gupta many body potential energy function was used for the description of the interatomic interactions. In addition to this, the global minimum structures of Co-Pd bimetalic ComPdn nanoalloys for 34 and 38 atoms supported on MgO(001) are investigated by the aim of determining the stable structural motifs between different epitaxies. Metal-metal interactions are modeled by a second moment approximation tight binding potential, while metal-okside interactions are modeled by an analitic function to the first principles calculations. Stability structures were obtained by the analysis of excess energy and second difference energy calculations. The obtained global minimum structures have CocorePdshell.