A MOLECULAR-DYNAMICS STUDY OF THE CO2 NACL(001) SYSTEM/

A molecular dynamics study of the adsorption of CO2 on NaCl (100) is p resented. The model potential includes short-range Buckingham atom-ato m and charge-charge terms for the molecule-molecule interaction and Le nnard-Jones atom-atom and charge-charge terms for the molecule substra te interactions. Calculations have been performed for finite patches a nd for samples with periodic boundary conditions. The adlayer can form domains with the 2x1 herringbone arrangement. The structure of the ad layer as a function of temperature is discussed in terms of various di stribution functions. The vibrational properties of the adlayer (inter nal and external vibrations) are calculated and compared with availabl e experimental data. (C) 1997 American Institute of Physics.