Structure of N2O monolayer on Ag surface

The first-principle technique has been employed to determine the atomic structure of nitrous oxide (N2O) monolayer and the N2O/Ag system in different coverage. The potential structures of N2O monolayer on the virtual and real Ag(100), Ag(110) and Ag(111) surfaces have been proposed. The stable structure is N2O monolayer adsorbed on Ag(110) through the terminal N atom in the top site with the coverage is 0.50 ML, which is not agree with experimental work done with NEXAFS of N2O on Ag(110). The structural parameters are as follow: the adsorption height is 2.37 Å, the angle between the N-N bond of the molecule and the substrate is 37°, the bond angle of absorbed N2O is 177°. The interaction between the monolayer and the Ag surface is weak, and the chemisorption energy and the adsorption height confirm the conclusion.