Nora H. de Leeuw and Stephen C. Parker
Atomistic simulation techniques using potentials verified against
the structure of ikaite, have been employed to study the molecular
adsorption of water onto the stepped and planar calcite
{104} surfaces as well as the {0001},
{10
0}, {10
1} and
{11
0} surfaces. It was found that physisorption of
water is energetically favourable on all surfaces although the
{10
4} planes remain the most stable surfaces, and the
stepped planes are found to be good models for growth steps on the
experimental {10
4} surface. Experimentally observed
1×1 surface symmetry of the {10
4} surface is
confirmed. On the partially hydrated surface, notionally equivalent
carbonate groups are shown to relax differently as inferred by
experiment. The hydrated {10
1} surface shows bulk
ordering with rotated carbonate groups in the surface layers in
agreement with experimental findings.