Electronic structure of Ag-Pd heterostructures

Matthieu Verstraete; Jacques Dumont; Frederic Mirabella; Frederic Wiame; Kristiaan Temst; Johan Swerts; Jacques Ghijsen; Robert Sporken; Xavier Gonze

doi:10.1016/j.commatsci.2004.01.007

Electronic structure of Ag-Pd heterostructures

Matthieu Verstraete^*, Jacques Dumont, Frederic Mirabella, Frederic Wiame, Kristiaan Temst, Johan Swerts, Jacques Ghijsen, Robert Sporken, Xavier Gonze

^*Corresponding author for this work

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

Abstract

The electronic structure of silver-palladium heterostructures is investigated, both experimentally and through ab-initio simulations. Synchrotron-induced photoelectron spectroscopy characterisations of the work function and the valence band structure are compared to and explained by simulations of slab and bulk heterostructures. Work functions and equilibrium geometries are shown to be in agreement with XPS, XRD, and STM measurements, and confirm in particular the pseudomorphic growth of Ag on Pd. Further insight into the differing behavior of the two terminating metal surfaces is extracted from the simulations.

Original language	English
Pages (from-to)	34-43
Number of pages	10
Journal	Computational Materials Science
Volume	30
Issue number	1-2 SPEC ISS.
DOIs	https://doi.org/10.1016/j.commatsci.2004.01.007
Publication status	Published - 2004
Externally published	Yes

Funding

This work was supported by the Belgian Office for Scientific, Technical and Cultural Affairs (PAI 5.01), by the Belgian National Fund for Scientific Research, and by FRFC project 2.4556.99. J.D. is supported by the FRIA and J.G. and X.G. are supported by the NFSR, Belgium.

Funders	Funder number
Belgian Office for Scientific, Technical and Cultural Affairs	PAI 5.01
FRFC	2.4556.99
NFSR
Fonds De La Recherche Scientifique - FNRS
Fonds pour la Formation à la Recherche dans l’Industrie et dans l’Agriculture

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10.1016/j.commatsci.2004.01.007

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abstract = "The electronic structure of silver-palladium heterostructures is investigated, both experimentally and through ab-initio simulations. Synchrotron-induced photoelectron spectroscopy characterisations of the work function and the valence band structure are compared to and explained by simulations of slab and bulk heterostructures. Work functions and equilibrium geometries are shown to be in agreement with XPS, XRD, and STM measurements, and confirm in particular the pseudomorphic growth of Ag on Pd. Further insight into the differing behavior of the two terminating metal surfaces is extracted from the simulations.",

author = "Matthieu Verstraete and Jacques Dumont and Frederic Mirabella and Frederic Wiame and Kristiaan Temst and Johan Swerts and Jacques Ghijsen and Robert Sporken and Xavier Gonze",

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T1 - Electronic structure of Ag-Pd heterostructures

AU - Verstraete, Matthieu

AU - Dumont, Jacques

AU - Mirabella, Frederic

AU - Wiame, Frederic

AU - Temst, Kristiaan

AU - Swerts, Johan

AU - Ghijsen, Jacques

AU - Sporken, Robert

AU - Gonze, Xavier

PY - 2004

Y1 - 2004

N2 - The electronic structure of silver-palladium heterostructures is investigated, both experimentally and through ab-initio simulations. Synchrotron-induced photoelectron spectroscopy characterisations of the work function and the valence band structure are compared to and explained by simulations of slab and bulk heterostructures. Work functions and equilibrium geometries are shown to be in agreement with XPS, XRD, and STM measurements, and confirm in particular the pseudomorphic growth of Ag on Pd. Further insight into the differing behavior of the two terminating metal surfaces is extracted from the simulations.

AB - The electronic structure of silver-palladium heterostructures is investigated, both experimentally and through ab-initio simulations. Synchrotron-induced photoelectron spectroscopy characterisations of the work function and the valence band structure are compared to and explained by simulations of slab and bulk heterostructures. Work functions and equilibrium geometries are shown to be in agreement with XPS, XRD, and STM measurements, and confirm in particular the pseudomorphic growth of Ag on Pd. Further insight into the differing behavior of the two terminating metal surfaces is extracted from the simulations.

UR - http://www.scopus.com/inward/record.url?scp=1942420847&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2004.01.007

DO - 10.1016/j.commatsci.2004.01.007

M3 - Article

AN - SCOPUS:1942420847

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VL - 30

SP - 34

EP - 43

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1-2 SPEC ISS.

ER -

Electronic structure of Ag-Pd heterostructures

Abstract

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