Band structure analysis of (1×2)-H/Pd(110)-pr

A novel method of band structure analysis based on the atomic orbital (AO) coefficients in LCAO-DFT has been applied to the (1×2)-H/Pd(110)-pr system. The analysis has revealed symmetry-dependent Pd 4d band splitting due to H ligand effects; ensemble effects due to the (1×2) Pd reconstruction are sh...

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Vydáno v:Surface science Ročník 615; s. 119 - 124
Hlavní autor: Shuttleworth, I.G.
Médium: Journal Article
Jazyk:angličtina
Vydáno: Kidlington Elsevier B.V 01.09.2013
Elsevier
Témata:
Atomic structure
Band structure of solids
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science; rheology
Ensemble
Exact sciences and technology
Hydrogen
LCAO
Ligand
Ligands
Orbitals
Palladium
Physics
Reconstruction
Splitting
Reconstruction
Pd
Hydrogen
Ligand
LCAO
Ensemble
Band structure
LCAO method
ISSN:0039-6028, 1879-2758
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Shrnutí:A novel method of band structure analysis based on the atomic orbital (AO) coefficients in LCAO-DFT has been applied to the (1×2)-H/Pd(110)-pr system. The analysis has revealed symmetry-dependent Pd 4d band splitting due to H ligand effects; ensemble effects due to the (1×2) Pd reconstruction are shown to be relatively minor. [Display omitted] •A novel analysis method of projecting LCAO-DFT coefficients into the electronic band structure is presented.•Coefficient band structure analysis identifies regions of high and low H-Pd resonance in k-space.•Dominance of ligand over ensemble effects in the (1×2)-H/Pd(110)-pr is demonstrated.
Bibliografie:ObjectType-Article-2
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content type line 23
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2013.05.003