Hydrogen tunneling on a metal surface

A density-functional study of H and D atoms on Cu(001)

Per G. Sundell, Göran Wahnström

Resultado de la investigación: Article

17 Citas (Scopus)

Resumen

Using density-functional calculations, we present a theoretical investigation of the adsorption, self-trapping and diffusion of atomic hydrogen on Cu(0 0 1). The hydrogen motion is treated quantum-mechanically, by mapping out three-dimensional potential energy surfaces and solving a Schrödinger equation for H and D numerically. The ground-state energy levels and tunneling matrix elements are used to calculate the hop rate of hydrogen over a wide range of temperatures. We demonstrate how to include couplings of a tunneling adsorbate to the electronic and lattice degrees of freedom of the substrate on a first-principles basis. The results agree well with scanning tunneling microscopy data by Lauhon and Ho.

Idioma originalEnglish
Páginas (desde-hasta)102-109
Número de páginas8
PublicaciónSurface Science
Volumen593
N.º1-3
DOI
EstadoPublished - 20 nov 2005

Huella dactilar

metal surfaces
Hydrogen
Metals
Atoms
hydrogen
atoms
Potential energy surfaces
Electron tunneling
Scanning tunneling microscopy
Adsorbates
Electron energy levels
Ground state
Density functional theory
scanning tunneling microscopy
degrees of freedom
energy levels
potential energy
trapping
Adsorption
adsorption

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Citar esto

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abstract = "Using density-functional calculations, we present a theoretical investigation of the adsorption, self-trapping and diffusion of atomic hydrogen on Cu(0 0 1). The hydrogen motion is treated quantum-mechanically, by mapping out three-dimensional potential energy surfaces and solving a Schr{\"o}dinger equation for H and D numerically. The ground-state energy levels and tunneling matrix elements are used to calculate the hop rate of hydrogen over a wide range of temperatures. We demonstrate how to include couplings of a tunneling adsorbate to the electronic and lattice degrees of freedom of the substrate on a first-principles basis. The results agree well with scanning tunneling microscopy data by Lauhon and Ho.",
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Hydrogen tunneling on a metal surface : A density-functional study of H and D atoms on Cu(001). / Sundell, Per G.; Wahnström, Göran.

En: Surface Science, Vol. 593, N.º 1-3, 20.11.2005, p. 102-109.

Resultado de la investigación: Article

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AU - Wahnström, Göran

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AB - Using density-functional calculations, we present a theoretical investigation of the adsorption, self-trapping and diffusion of atomic hydrogen on Cu(0 0 1). The hydrogen motion is treated quantum-mechanically, by mapping out three-dimensional potential energy surfaces and solving a Schrödinger equation for H and D numerically. The ground-state energy levels and tunneling matrix elements are used to calculate the hop rate of hydrogen over a wide range of temperatures. We demonstrate how to include couplings of a tunneling adsorbate to the electronic and lattice degrees of freedom of the substrate on a first-principles basis. The results agree well with scanning tunneling microscopy data by Lauhon and Ho.

KW - Density-functional calculations

KW - Quantum effects

KW - Surface defects

KW - Surface diffusion

KW - Tunneling

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