Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations
Mohsen Doust MohammadiClimate and Atmosphere Research Centre, The Cyprus Institute, Nicosia 2121, CyprusNikolaos PatsalidisComputation-based Science and Technology Research Centre, The Cyprus Institute, Nicosia 2121, CyprusSomnath BhowmickClimate and Atmosphere Research Centre, The Cyprus Institute, Nicosia 2121, CyprusVagelis HarmandarisComputation-based Science and Technology Research Centre, The Cyprus Institute, Nicosia 2121, CyprusGeorge BiskosClimate and Atmosphere Research Centre, The Cyprus Institute, Nicosia 2121, Cyprus
2023en
ABI
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.
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