How To Build Slabs
2009-05-04 17:11:56

This topic covers how to build slabs using Gaussview (Gview).
Example 1: Build an FCC Pt slab of 5x5-4 layers + 5 vacuum layers with (111) surface.

Example 2: Build an FCC Pt slab with 321 surface

Example 3: Add O2 adsorbates to Pt(111) 2x2x4 slab surface

Procedure:
  • Use Gview to generate the slab with Cartesian coordinate.
  • Make use of the properties of FCC and 111 surface to determine the supercell vectors a, b, c.
  • Convert Gaussian format file to VASP POSCAR using vasp-gview.nb.
    		•   l91
    Use Gview to generate the slab  
    1 Step 1
    2  
    3  
    4  
    5 Step 5
    6  
    7  
    Compute supercell a,b,c using Mathematica Auxiliary
    8  
    9  
    10 Step 10
    11 Final Step