The origin of soft vibrational modes of alkanes adsorbed on Cu: An experimental and theoretical investigation

Kari A. Fosser, Ralph G Nuzzo, Paul S. Bagus, Christof Wöll

Research output: Contribution to journalArticle

Abstract

A detailed experimental and theoretical analysis of the metal-induced softening of C-H vibrational modes commonly seen for alkanes adsorbed on metal surfaces was described. The results show that the significant mode softening was associated with only some of the bound states of these molecules. A theoretical analysis confirms the surprising experimental observation that cyclopropane on Cu(111) exhibits no soft modes and indicates that the occurrence of soft modes in the vibrational spectra of cyclohexane and propane correlates with a small, but still significant degree of charge transfer from the metal into the molecule.

Original languageEnglish (US)
Pages (from-to)5115-5131
Number of pages17
JournalJournal of Chemical Physics
Volume118
Issue number11
DOIs
StatePublished - Mar 15 2003

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Alkanes
alkanes
vibration mode
Metals
softening
Propane
Molecules
cyclopropane
Vibrational spectra
propane
cyclohexane
metals
vibrational spectra
metal surfaces
Charge transfer
molecules
charge transfer
occurrences

ASJC Scopus subject areas

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

Cite this

The origin of soft vibrational modes of alkanes adsorbed on Cu : An experimental and theoretical investigation. / Fosser, Kari A.; Nuzzo, Ralph G; Bagus, Paul S.; Wöll, Christof.

In: Journal of Chemical Physics, Vol. 118, No. 11, 15.03.2003, p. 5115-5131.

Research output: Contribution to journalArticle

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