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: Contribución a una revistaArtículo

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 originalInglés
Número de artículo157901
PublicaciónPhysical Review Letters
Volumen92
N.º15
DOI
EstadoPublicada - 16 abr 2004

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)

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