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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Published in:	Surface science Vol. 615; pp. 119 - 124
Main Author:	Shuttleworth, I.G.
Format:	Journal Article
Language:	English
Published:	Kidlington Elsevier B.V 01.09.2013 Elsevier
Subjects:	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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Abstract	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.
AbstractList	A novel method of band structure analysis based on the atomic orbital (AO) coefficients in LCAO-DFT has been applied to the (1 X 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 X 2) Pd reconstruction are shown to be relatively minor. 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. A novel method of band structure analysis based on the atomic orbital (AO) coefficients in LCAO-DFT has been applied to the (1 A 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 A 2) Pd reconstruction are shown to be relatively minor.
Author	Shuttleworth, I.G.
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Snippet	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... A novel method of band structure analysis based on the atomic orbital (AO) coefficients in LCAO-DFT has been applied to the (1 X 2)-H/Pd(110)-pr system. The... A novel method of band structure analysis based on the atomic orbital (AO) coefficients in LCAO-DFT has been applied to the (1 A 2)-H/Pd(110)-pr system. The...
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Title	Band structure analysis of (1×2)-H/Pd(110)-pr
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