Chemical properties of Bimetallic (Au+Pt) using Density Functional Theory

Abstract

In this work, we present a systematic theoretical study based on the density function theory (DFT), Through which we aim to shed light on the potential effects of dopped gold Au clusters with a platinum Pt atom, and the search for the new structural, chemical properties that gold clusters will have thanks to this doping, Where the study is limited to the selection of clusters with the lowest energy among the other isomers for each cluster size. The resulting stable structures with lower energy reveal three dimensional structures starting at n = 6, Doping Aun clusters with platinum Pt atom leads to improvement in all properties calculated for these clusters. The chemical and electronic properties have been studied and discussed, for example Vertical electronic affinity, adiabatic electronic affinity, enthalpy and chemical hardness as a function of cluster size. All properties were calculated using generalized gradient density approximation (GGA) and locus density approximation (LDA) and compared them with each other. Where it turns out that the results obtained are close to previous theoretical and experimental studies somewhat similar to them. This type of study is presented for the first time using the density function theory.