The adsorption of methyl nitrite on the Au(111) surface

The interaction of the methyl nitrite molecule (CH3ONO) with the gold(111) surface has been studied by means of density functional calculations. The p erfect Au(111) surface has been represented by a rather large cluster model , Au-22, that was in turn used to extract information about the preferred a dsorption geometry of the CH3ONO species. Vibrational frequencies and adsor ption energy are also reported. The calculated adsorption energies are 31.2 kJ/mol with respect to gas phase cis-conformer and 35.1 kJ/mol with respec t to transmethyl nitrite, very close to the experimental adsorption energy of 33.5 kJ/mol. From the analysis of vibrational frequencies of gas phase a nd adsorbed species it is concluded that only the cis-conformer is present at the Au(111) surface.