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

I.G. Shuttleworth

doi:10.1016/j.cplett.2014.05.014

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

I.G. Shuttleworth

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English (US)
Pages (from-to)	5-9
Number of pages	5
Journal	Chemical Physics Letters
Volume	605-606
DOIs	https://doi.org/10.1016/j.cplett.2014.05.014
State	Published - Jun 2014
Externally published	Yes

Bibliographical note

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.

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10.1016/j.cplett.2014.05.014

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title = "The magnetic properties of Ce/Pd surface alloys investigated using DFT",

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. {\textcopyright} 2014 Elsevier B.V. All rights reserved.",

author = "I.G. Shuttleworth",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The author is grateful for interesting discussions with Prof. Alfredo Juan from Departamento de F{\'i}sica, 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.",

year = "2014",

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doi = "10.1016/j.cplett.2014.05.014",

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journal = "Chemical Physics Letters",

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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.

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UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261414003807

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DO - 10.1016/j.cplett.2014.05.014

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SN - 0009-2614

VL - 605-606

SP - 5

EP - 9

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

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