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

Roger Rousseau, Dominik Marx

Research output: Contribution to journalArticle

52 Citations (Scopus)

Abstract

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
Volume112
Issue number2
Publication statusPublished - Jan 8 2000

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Gold
Stretching
Stars
Methanol
Molecular dynamics
methyl alcohol
gold
molecular dynamics
Molecules
Chemical bonds
Electronic properties
molecules
Railroad cars
Metals
interactions
Atoms
stars
metal clusters
chemical bonds
coordination number

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The interaction of gold clusters with methanol molecules : Ab initio molecular dynamics of Au+nCH3OH and AunCH3OH. / Rousseau, Roger; Marx, Dominik.

In: Journal of Chemical Physics, Vol. 112, No. 2, 08.01.2000, p. 761-769.

Research output: Contribution to journalArticle

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