Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations
Mohsen Doust Mohammadi, Nikolaos Patsalidis, Somnath Bhowmick, Vagelis Harmandaris, George Biskos
Abstract
atomic clusters, whereas the other gas molecules exhibit a much weaker interaction with them. The reported data can be used as input parameters for molecular dynamics simulations to study the selectivity of atomic clusters towards specific gases under ambient conditions, as well as to design materials that take advantage of the studied intermolecular interactions.
Topics & Concepts
Intermolecular forceAdsorptionNatural bond orbitalChemistryMoleculeDensity functional theoryAtoms in moleculesInteraction energyChemical physicsBasis setPhysical chemistryComputational chemistryOrganic chemistryCatalytic Processes in Materials ScienceAdvanced Chemical Physics Studiesnanoparticles nucleation surface interactions