Activation energies for quantum diffusion of hydrogen in metals and on metal surfaces using delocalized nuclei within the density-functional theory

Per G. Sundell, Göran Wahnström

Resultado de la investigación: Article

39 Citas (Scopus)

Resumen

The quantum diffusion of hydrogen on the Cu(001) and in bulk Nb and Ta was studied using first-principles electronic-structure calculations. A direct density-functional calculation of the activation energy required to establish the quantum-mechanically delocalized hydrogen coincidence configuration and of the corresponding tunneling matrix element was also performed. A direct comparison can be made with nuclear magnetic resonance data for the two bulk systems. The results show an excellent agreement for both the coincidence energy and the tunneling matrix element.

Idioma originalEnglish
Número de artículo157901
PublicaciónPhysical Review Letters
Volumen92
N.º15
DOI
EstadoPublished - 16 abr 2004

Huella dactilar

metal surfaces
activation energy
density functional theory
nuclei
hydrogen
matrices
metals
electronic structure
nuclear magnetic resonance
configurations
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Citar esto

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AB - The quantum diffusion of hydrogen on the Cu(001) and in bulk Nb and Ta was studied using first-principles electronic-structure calculations. A direct density-functional calculation of the activation energy required to establish the quantum-mechanically delocalized hydrogen coincidence configuration and of the corresponding tunneling matrix element was also performed. A direct comparison can be made with nuclear magnetic resonance data for the two bulk systems. The results show an excellent agreement for both the coincidence energy and the tunneling matrix element.

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