Chemical ordering in Pt–Au, Pt–Ag and Pt–Cu nanoparticles from density functional calculations using a topological approach
Lorena Vega, Hristiyan A. Aleksandrov, Riccardo Farris, Albert Bruix, Francesc Viñes, Konstantin M. Neyman
Abstract
Chemical orderings and properties of up to 4.4 nm large Pt-containing particles with coinage metals Au, Ag and Cu are modelled using a topological approach combined with density functional calculations.
Topics & Concepts
Density functional theoryNanoparticleMaterials scienceTopology (electrical circuits)Physical chemistryComputational chemistryChemistryNanotechnologyMathematicsCombinatoricsSurface Chemistry and CatalysisMachine Learning in Materials ScienceNanocluster Synthesis and Applications