How to create a 2D graphite structure in Avogadro?

General Discussion
2

There are a few ways to create a 2D sheet of graphite. Here’s how I’d do it, though:

  1. Use File ⇒ Import ⇒Crystal and search for “graphite” or “C” to import the graphite crystal structure.

  2. Generate the 6x6 supercell.

  • In Avogadro 2, this is under Crystal ⇒ Build Supercell… (a = 6 and b = 6)
  • In Avogadro 1.2, this is under Build ⇒ Super Cell Builder … (a = 6 and b = 6)

In Avogadro 1.98.1, this looks something like this. (I haven’t reset the bonds)

6x6Graphite
6x6Graphite1568×942 139 KB

  1. Increase the “c” axis distance to increase the vacuum region. In Avogadro 1.98, that’s Crystal ⇒ Edit Unit Cell … and change the “c” parameter to 21 Å (or whatever you want)

  2. Export as POSCAR for VASP or set up the calculations as you desire.

Hope that helps!