Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments

Jeremy Kua, Lincoln J. Lauhon, Wilson Ho, William A. Goddard

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

First principles nonlocal density functional calculations on slabs of metal atoms were carried out. Activated diffusion and tunneling rates were observed. Necessary parameters, including, the energy surface and the vibrational modes, were determined.

Original languageEnglish (US)
Pages (from-to)5620-5624
Number of pages5
JournalJournal of Chemical Physics
Volume115
Issue number12
DOIs
StatePublished - Sep 22 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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