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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Vydané v:	Surface science Ročník 615; s. 119 - 124
Hlavný autor:	Shuttleworth, I.G.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Kidlington Elsevier B.V 01.09.2013 Elsevier
Predmet:	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
On-line prístup:	Získať plný text
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