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.