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 of an exposed surface. Today, I’ll go over how you can use the program VESTA to set up the initial coordinates for your supercell.

The example we’ll build up to today is fcc Pt(111).  We’ll use the experimental lattice parameter of 3.92 Angstroms.

First, start by downloading VESTA.

Next, go to the File>New Structure... menu to start building your structure.

Let’s rename our structure to something useful, e.g. Pt(111). Then, click on the “Unit cell” tab.

Our material is of the F m -3 m space group or #225 and it is Cubic. Select this by first clicking Cubic for the Crystal system then entering the space group.  Next, set a = 3.92 Angstroms to match the experimental lattice parameter. You should see something like the window below:

To continue reading click on the link below:

http://hjkgrp.mit.edu/content/building-slab-geometries-catalysis-vesta