The magnetic properties of Ce/Pd surface alloys investigated using DFT
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AbstractThe surface alloys that form between Ce and Pd(1 1 1), Pd(1 0 0) and both unreconstructed and missing-row type Pd(1 1 0) at low Ce coverage ( θCe=19ML) have shown permanent magnetism that is mediated in part by an RKKY-like delocalized Ce 6s-Pd 5s interaction. The Pd 4d states are significantly affected by alloying and their behavior cannot be explained by a purely spin-dependent Hamiltonian. Experimental observations of changes to the Pd 4d states are explained and the implications of Ce/Pd magnetism in reforming catalysis are discussed. © 2014 Elsevier B.V. All rights reserved.
CitationShuttleworth IG (2014) The magnetic properties of Ce/Pd surface alloys investigated using DFT. Chemical Physics Letters 605-606: 5–9. Available: http://dx.doi.org/10.1016/j.cplett.2014.05.014.
SponsorsThe author is grateful for interesting discussions with Prof. Alfredo Juan from Departamento de Física, Universidad Nacional del Sur &IFISUR (UNS-CONICET), Argentina. For computer time, parts of this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia – in particular, the assistance of Andrew Winfer and Samuel Kortas at KAUST are gratefully acknowledged.
JournalChemical Physics Letters