Spin Polarized Density Functional Theory Applied to the Study of Nanoalloys

Abstract

The electronic properties and reactivity of Ag Pt. (1 ≤ x ≤ 10) nanoalloys were investigated by spin polarized calculations within the framework of density-functional theory (SP-DFT). Both the most energetically stable structures and the most reactive nanoalloys were determined through global reactivity indicators: chemical potential and chemical hardness. Our results revealed that the energy stability of nanoalloys increased with the number of Pt-Pt interactions, while the Ag6Pt4 structure was the most reactive of the series under study.