Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces

Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects are shown to change the width of the...

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Bibliographic Details
Published in:Physical review letters 2004-10, Vol.93 (15), p.156801.1-156801.4, Article 156801
Main Authors: KITCHIN, J. R, NØRSKOV, J. K, BARTEAU, M. A, CHEN, J. G
Format: Article
Language:English
Subjects:
BIMETALS
CHEMICAL PROPERTIES
Condensed matter: electronic structure, electrical, magnetic, and optical properties
ELECTRICAL PROPERTIES
Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Environmental Molecular Sciences Laboratory
Exact sciences and technology
LIGANDS
MATERIALS SCIENCE
Multilayers
Physics
STRAINS
SURFACE PROPERTIES
Thin films and multilayers
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Summary:Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects are shown to change the width of the surface d band, which subsequently moves up or down in energy to maintain a constant band filling. Chemical properties such as the dissociative adsorption energy of hydrogen are controlled by changes induced in the average energy of the d band by modification of the d-band width.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.93.156801