Crystal Shapes with VESTA In this unit we take another step with VESTA. VESTA is a great tool to display crystal structures. But it can also be used to display the shapes of crystals. You have already learned that the faces of a crystal can be defined by

This goes well with bulk crystalline systems, but there are cases where one would want to simulate surface systems for, e.g., heterogeneous catalysis. The usual way to go is to prepare a “slab” model as shown below. Here, I will walk through using VES

Building slab geometries for catalysis with VESTA Tuesday, April 23, 2013 In order to study systems relevant to heterogeneous catalysis, extended supercells of slabs of bulk material must be set up and surrounded by vacuum in order to mimic the properties