An ab initio study of acetone and formaldehyde monolayers adsorbed on ice

The periodic-Hartree-Fock method is used in order to determine adsorption s ites of formaldehyde and acetone on ice surfaces. For both molecules, at mo nolayer coverage, one minimum energy configuration is found: it corresponds to hydrogen bonding of the CO group with a ice surface dangling OH. In the particular case of formaldehyde, a second stable configuration is obtained : this minimum energy is due to adsorbate-substrate electrostatic interacti ons. These results are in good agreement with experimental data on acetone. Tests are made to explore the role of defects on the ice surface. (C) 2001 Elsevier Science B.V. All rights reserved.