The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Au+ nCH3OH and AunCH3OH

Roger Rousseau, Dominik Marx

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53 Citations (Scopus)


Structural, dynamical, and electronic properties of adducts obtained by adsorbing one methanol molecule onto charged and neutral gold clusters, Au+ n-CH3OH and Aun-CH3OH, are investigated using Car-Parrinello ab initio molecular dynamics as a function of the cluster size n. The absorption process occurs by the formation of a Au(Black star)-0 coordination bond to one particular gold atom Au(Black star) without altering the structure of the underlying cluster. This chemical bond is much stronger for the charged metal clusters Au+ n than for the neutral analogs Aun. In the charged case, the C-O stretching vibration of the interacting methanol molecule is found to increase discontinuously as the underlying cluster structure changes from two-dimensional to three-dimensional. The weaker C-O bond in the neutral species however has "insufficient strength" to be sensitive to changes in coordination number and cluster structure. This leads to a constant C-O stretching frequency as the size of the cluster increases, including the regime where the Aun cluster changes from planar to three-dimensional.

Original languageEnglish
Pages (from-to)761-769
Number of pages9
JournalJournal of Chemical Physics
Issue number2
Publication statusPublished - Jan 8 2000

ASJC Scopus subject areas

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

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