[jeffmoonchop]

Hi has anyone used UNI potential calculations on Mercury before? Especially for comparing polymorphs.

I am currently writing a paper comparing a 4 phase polymorphic system I discovered and Ive been doing some calculations to compare stability by discovering growth rate at different faces.

Firstly Ive simulated the morphology and identified the fast and slow growing faces.

Ive then calculated the attachment energies for the faces which gives me the next step in discovering why each face grows at the rate it does.

I then calculated the UNI potentials for the structures and drawn the fast and slow faces as planes on the diagram to look at the specific bonding to explain why fast faces grow because of strong interactions. I used Gavezotti's program but Im not sure about the theory behind UNI potentials and how are they different to intermolecular interactions if there is a difference at all?

I thought that UNI potentials are the total sum energy of all interactions including all types of intermolecular bonding. But I cant seem to find a proper definition online.

Anyone used it before and would care to enlighten me? Id be much obliged.