Optical properties and chemical ordering of Ag-Pt nanoalloys: a computational study

A series of core@shell and layered ordered phases of AgPt bimetallic nanoparticles has been studied with Ag:Pt = 3:1 and 6:1 atomic compositions and sizes from 116 to 201 atoms. The elementary chemical order has been established by using a recent method (TOP), which assigns energy according to different topological degrees of freedom. The TOP lowest-energy structures, confirmed by density functional calculations, are then studied by time dependent density functional theory in order to calculate optical properties. The present study shows that for AgPt nanoparticles with core@shell structure the optical properties are sensitive to both the Pt concentration and system size. Spectral trends related to chemical order have also been identified