### 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 original | English |
---|---|

Páginas (desde-hasta) | 102-109 |

Número de páginas | 8 |

Publicación | Surface Science |

Volumen | 593 |

N.º | 1-3 |

DOI | |

Estado | Published - 20 nov 2005 |

### Huella dactilar

### ASJC Scopus subject areas

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

### Citar esto

*Surface Science*,

*593*(1-3), 102-109. https://doi.org/10.1016/j.susc.2005.06.051

}

*Surface Science*, vol. 593, n.º 1-3, pp. 102-109. https://doi.org/10.1016/j.susc.2005.06.051

**Hydrogen tunneling on a metal surface : A density-functional study of H and D atoms on Cu(001).** / Sundell, Per G.; Wahnström, Göran.

Resultado de la investigación: Article

TY - JOUR

T1 - Hydrogen tunneling on a metal surface

T2 - A density-functional study of H and D atoms on Cu(001)

AU - Sundell, Per G.

AU - Wahnström, Göran

PY - 2005/11/20

Y1 - 2005/11/20

N2 - 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.

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

KW - Vibrations of adsorbed molecules

UR - http://www.scopus.com/inward/record.url?scp=26444484977&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2005.06.051

DO - 10.1016/j.susc.2005.06.051

M3 - Article

VL - 593

SP - 102

EP - 109

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 1-3

ER -