Journal of Chemical Physics, Vol.106, No.6, 2547-2550, 1997
The Monolayer and Multilayer Structure of CO2/NaCl(001)
Results of a Monte Carlo simulation of monolayer and multilayers of CO2 molecules adsorbed on the (001) surface of NaCl at temperature T=55 K are presented. It is found that the monolayer adopts a (2x1) structure; bilayers adopt either a (2x1) or a c(2x2) structure with the latter configuration energetically favored; and trilayers adopt a c(2x2) structure owing to the instability of the (2x1) structure. These results are in accord with recent helium scattering work.