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: Contribución a una revistaArtículo

18 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 originalInglés
Páginas (desde-hasta)102-109
Número de páginas8
PublicaciónSurface Science
Volumen593
N.º1-3
DOI
EstadoPublicada - 20 nov 2005

Áreas temáticas de ASJC Scopus

  • Física de la materia condensada
  • Superficies e interfaces
  • Superficies, recubrimientos y láminas
  • Química de los materiales

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