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

Per G. Sundell, Göran Wahnström

Resultado de la investigación: Article

30 Citas (Scopus)

Resumen

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 originalEnglish
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen70
N.º8
DOI
EstadoPublished - ago 2004

Huella dactilar

Hydrogen
hydrogen
vibrational states
degrees of freedom
Excited states
Temperature
Density functional theory
temperature
electronics
excitation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Citar esto

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abstract = "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.",
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