Large-scale density functional theory calculation for metal nanoparticles

Abstract

Metal nanoparticles show very interesting properties in solid solution metal systems. For example, Pd/Pt solid solution system can absorb larger amount of hydrogen compared with pure Pd nanoparticles, although Pd and Pt are phase separation system in bulk. However, the mechanism of phase change between core/shell and solid solution of PdPt nanoparticle is still unclear. However, it is difficult to solve above mechanism in metal nanoparticles by using only conventional first-principles approaches. In this study, we calculated electronic structure and optimized geometry of PdPt nanoparticles by using density functional theory.