Quantum states of hydrogen (H, D, T) atoms on Cu(1 0 0) and (1 1 0) surfaces

N. Ozawa, T. A. Roman, H. Nakanishi, H. Kasai

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We investigate the quantum mechanical behavior of adsorbed hydrogen (H, D, T) on Cu(1 0 0) and (1 1 0) surfaces. We construct potential energy surfaces (PESs) for the motion of the hydrogen H atom on Cu(1 0 0) and (1 1 0) surfaces within the framework of density functional theory. The potential energy takes a minimum value on the hollow site of Cu(1 0 0) and on the short bridge site of Cu(1 1 0). Moreover, we calculate the quantum states of hydrogen atom motion on these calculated PESs. The ground state wave function of the hydrogen atom motion is strongly localized around the hollow site on the Cu(1 0 0) surface. On the other hand, the ground state wave function of the hydrogen atom motion on Cu(1 1 0) is distributed from the short bridge site to two neighboring pseudo-threefold sites. We finally show isotope effects on the quantum states of the motion of hydrogen on both surfaces.

Original languageEnglish
Pages (from-to)3550-3554
Number of pages5
JournalSurface Science
Volume600
Issue number18
DOIs
Publication statusPublished - 2006 Sep 15
Externally publishedYes

Keywords

  • Chemisorption
  • Copper
  • Density functional calculations
  • Hydrogen atom
  • Metal surfaces
  • Quantum effects

ASJC Scopus subject areas

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

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