TY - JOUR
T1 - The magnetic properties of Ce/Pd surface alloys investigated using DFT
AU - Shuttleworth, I.G.
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
PY - 2014/6
Y1 - 2014/6
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/599932
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261414003807
UR - http://www.scopus.com/inward/record.url?scp=84901419967&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.05.014
DO - 10.1016/j.cplett.2014.05.014
M3 - Article
SN - 0009-2614
VL - 605-606
SP - 5
EP - 9
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -