Role of physisorption states in molecular scattering: a semilocal density-functional theory study on O2/Ag(111).
We simulate the scattering of O2 from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semilocal density-functional theory. The enigmatic experimental trends that originally required the conjecture of two types of repulsive walls, arising from a physisorption and chemisorption part of the interaction potential, are fully reproduced. Given the inadequate description of the physisorption properties in semilocal density-functional theory, our work casts severe doubts on the prevalent notion to use molecular scattering data as indirect evidence for the existence of such states.
Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, E-20018 San Sebastián, Spain.
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I
Goikoetxea
Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany.
J
J
Meyer
Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, E-20018 San Sebastián, Spain and Departamento de Física de Materiales, Facultad de Químicas, UPV/EHU, Apartado 1072, E-20080 San Sebastián, Spain and Donostia International Physics Center DIPC, Paseo Manuel de Lardizabal 4, E-20018 San Sebastián, Spain.
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JI
Juaristi
Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, E-20018 San Sebastián, Spain and Donostia International Physics Center DIPC, Paseo Manuel de Lardizabal 4, E-20018 San Sebastián, Spain.
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M
Alducin
Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany.
K
K
Reuter