Structural studies of Au–Pd bimetallic nanoparticles by a genetic algorithm method

摘要: Abstract Metallic nanoparticles have attracted particular interests due to their excellent electronic, catalytic and optical properties over the past decades. Atomic-level understanding of structural characteristics metallic is great importance for syntheses applications because strongly determine chemical physical properties. In this article, we systematically investigated stability features Au–Pd by using genetic algorithm with quantum correction Sutton–Chen potentials. Layered coordinate ranking method an effective fitness function been introduced into enhance its searching ability low-energy configurations. Here were addressed eight representative nanoshapes including single-crystalline multiple-twinned structures. The results reveal that developed exhibits superior ability. all polyhedra, truncated octahedron possessed best stability, while icosahedron did worst. Moreover, segregation Au surface Pd core disclosed in these polyhedral nanoparticles. Particularly, composition 50%, optimized structures predicted exhibit core–shell