The magnetic properties of Ce/Pd surface alloys investigated using DFT

Handle URI:
http://hdl.handle.net/10754/599932
Title:
The magnetic properties of Ce/Pd surface alloys investigated using DFT
Authors:
Shuttleworth, I.G.
Abstract:
The 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.
Citation:
Shuttleworth 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.
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
Jun-2014
DOI:
10.1016/j.cplett.2014.05.014
Type:
Article
ISSN:
0009-2614
Sponsors:
The 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.
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Full metadata record

DC FieldValue Language
dc.contributor.authorShuttleworth, I.G.en
dc.date.accessioned2016-02-28T06:32:43Zen
dc.date.available2016-02-28T06:32:43Zen
dc.date.issued2014-06en
dc.identifier.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.en
dc.identifier.issn0009-2614en
dc.identifier.doi10.1016/j.cplett.2014.05.014en
dc.identifier.urihttp://hdl.handle.net/10754/599932en
dc.description.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.en
dc.description.sponsorshipThe 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.en
dc.publisherElsevier BVen
dc.titleThe magnetic properties of Ce/Pd surface alloys investigated using DFTen
dc.typeArticleen
dc.identifier.journalChemical Physics Lettersen
dc.contributor.institutionNottingham Trent University, Nottingham, United Kingdomen
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