Dear All,

I am new to this software so I have a lot of questions to ask. I am from experimental side so many things are unfamiliar to me. I am using Materials Studio 5.0 try to simulate absorption of certain molecules on substrate surface of a metal oxide.

So I loaded an .cif file of this oxide from web and built single crystal on MS.

I start with periodic unit cell.

How can I create an infinitely large 2D surface out of it? lets say {1 1 1} or {1 0 0}, should I cleave a new surface or build surface. I believe after a new surface is created, it should deform to a lower energy configuration.

How can I do that for my new surface.

Then I added absorbates to my system by loading molecules .cif file too. Should I then go straight to do the calculation by now? How to interpret the results.

I also have a minor problem, as I tried to display my structure I selected Ball and stick but somehow, it only displays balls/spheres but not the sticks.

Many thanks for your help.

It is the best if somebody can share their step by step simulation for similar problem. In fact, I tried to look for examples in help documents of MS but could not find one.