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Role of physisorption states in molecular scattering: A semilocal density-functional theory study on O2/Ag (111)

AuthorsGoikoetxea, Itziar ; Meyer, Jörg; Juaristi Oliden, Joseba Iñaki ; Alducin Ochoa, Maite ; Reuter, Karsten
Issue Date2014
PublisherAmerican Physical Society
CitationPhysical Review Letters 112: 156101 (2014)
AbstractWe 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. © 2014 American Physical Society.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.112.156101
Identifiersdoi: 10.1103/PhysRevLett.112.156101
e-issn: 1079-7114
issn: 0031-9007
Appears in Collections:(CFM) Artículos
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