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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Veröffentlicht in:	Surface science Jg. 615; S. 119 - 124
1. Verfasser:	Shuttleworth, I.G.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Kidlington Elsevier B.V 01.09.2013 Elsevier
Schlagworte:	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
Online-Zugang:	Volltext
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