DFT Global Optimization of Gas-Phase Subnanometer Ru-Pt Clusters

Abstract

The global optimization of subnanometer Ru-Pt binary nanoalloys in the size range 2-8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru-Pt nanoalloys are discussed. The results revealed that the maximum mixing tendency is achieved for 40-50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru-Ru bonds.