Quantum motion of hydrogen on Cu(001) using first-principles calculations

Per G. Sundell, Göran Wahnström

Resultado de la investigación: Contribución a una revistaArtículo

30 Citas (Scopus)


Diffusion of atomic hydrogen on Cu(001) is studied theoretically using first-principles density-functional calculations. At low temperatures, our calculated quantum tunneling rates agree with experimental results if couplings to the lattice and the nonadiabatic response of the electronic degrees of freedom are properly taken into account. The apparent lack of tunneling from the lowest vibrationally excited state at elevated temperatures can be understood from a more detailed investigation of the relative contributions from different vibrational states as a function of temperature.

Idioma originalInglés
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
EstadoPublicada - ago 2004

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Física de la materia condensada

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