  In this letter, we performed molecular dynamics simulations of ice nucleation
on a rigid surface model of cubic zinc blende structure with different surface
dipole strength and orientation. It follows that, despite the excellent lattice
match between cubic ice and substrates, the ice nucleation happened only when
the interfacial water molecules (IWs) have the same or similar orientations as
that of the water molecules in cubic ice. The free energy landscapes revealed
that, for substrates with improper dipole strength/orientation, large free
energy barriers arose to prevent the dipole of IWs rotating to the right
orientation to trigger ice formation. Our results suggest that the traditional
concept of lattice match, the similarity of lattice length between a substrate
and the new-formed crystalline, should be extended to a broader match include
the similarity between the molecular orientations of the interfacial component
and the component in the specific new-formed crystalline face.
