Structure of CO2 monolayer on KCl(1Â 0Â 0)

The first-principle technique has been employed to determine the structure of carbon dioxide (CO2) dimers, molecular chains, monolayers and the CO2/KCl(1 0 0) system. Their potential structures have been proposed. CASTEP calculation shows that CO2 molecular chains and monolayers based on two stable dimers by the electric interaction are all self-assembly system. At the coverage of 1.00 ML, two stable structures have been proposed when CO2 monolayer on the KCl(1 0 0) surface. The best one is the monolayer adsorbed on the surface with the C atom in the bridge site, the angle α between the molecular bond and the surface is 24°. The better one is the monolayer horizontally adsorbed on the surface with the C atom in the top-Cl site. The structural parameters in the adsorption system are similar to those in the monolayer.