A COMPARITIVE STUDY OF THE GEOMETRY OF CO2 MONOLAYERS ADSORBED ON THE IONIC SUBSTRATES NACL AND MGO(100)

Interaction potential calculations performed on the systems CO2/NaCl(100) and CO2/MgO(100) provide additional information on the adsorption characteristics deduced from data on low-energy electron diffraction, polarization infra-red spectroscopy, helium atom diffraction and thermodynamics. CO2 monolayer stability calculations agree fairly well with most of the experimental analyses which lead to stable (2 X 1) and (2 square-root 2 x square-root 2)R45-degrees structures on NaCl and MgO substrates, respectively, but they rule out some other assignments.