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

Per G. Sundell, Göran Wahnström

Research output: Contribution to journalArticle

30 Citations (Scopus)

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.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number8
DOIs
Publication statusPublished - Aug 2004

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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

Cite this

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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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Quantum motion of hydrogen on Cu(001) using first-principles calculations. / Sundell, Per G.; Wahnström, Göran.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 70, No. 8, 08.2004.

Research output: Contribution to journalArticle

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AB - 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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