Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters
Van‐Quan Vuong, Jenica Marie L. Madridejos, Bálint Aradi, Bobby G. Sumpter, Gregory F. Metha, Stephan Irle
Abstract
We report a parameterization of the density-functional tight-binding (DFTB) method for the accurate prediction of molecular, electronic and vibrational structure of phosphine-ligated nanoscale gold clusters, metalloids, and gold surfaces.
Topics & Concepts
PhosphineNanoscopic scaleTight bindingDensity functional theoryChemical physicsMaterials scienceComputational chemistryElectronic structureNanotechnologyChemistryOrganic chemistryCatalysisNanocluster Synthesis and ApplicationsGold and Silver Nanoparticles Synthesis and ApplicationsMolecular Junctions and Nanostructures