[ase-users] Cutting (110) surface for gamma alumina

[Hieu Doan]

Hi,
I have been trying to create the (110) surface from bulk gamma Al2O3 by using both the surface and cut functions in ase, however, none of the attempts was successful so far. Here is my script:
from ase.lattice.spacegroup import crystal
from ase.visualize import view
from ase.lattice.surface import surface
from ase import Atoms
from ase.utils.geometry import cut
import numpy as np
# Calculated values  
a = 5.577
b = 8.401
c = 8.069
beta = 90.535

gAl2O3 = crystal(['Al','Al','Al',
                 'Al','Al','Al',
                 'O','O','O','O',
                 'O','O','O','O'],
                 basis=[(0.377,3./4.,0.126),(0.868,1./4.,0.498),(0.875,3./4.,0.125),(0.615,3./4.,0.745),(0.367,0.075,0.612),(0.116,0.579,0.862),(0.881,3./4.,0.874),(0.614,1./4.,0.640),(0.364,3./4.,0.889),(0.132,1./4.,0.627),(0.889,0.406,0.899),(0.605,0.917,0.614),(0.357,0.406,0.853),(0.138,0.916,0.637)],
                 spacegroup=11,
                 cellpar=[a, b, c, 90, beta, 90])
#gAl2O3_110 = cut(gAl2O3,a=(0,0,1), b=(1,-1,0), c=(1,1,0),origo=(0.,0.,0)) # nlayers=9)
gAl2O3_110 = surface(gAl2O3, (1, 1, 0), 1)
view(gAl2O3_110)

The bulk structure was built based on this paper:
 Digne, M. 2004 Use of DFT to achieve a rational understanding of acid-basic properties of γ-alumina surfaces. J. Catal. 226, 54–68. (doi:10.1016/j.jcat.2004.04.020)

The top and side view of this surface can be seen clearly in this paper:
Wang, H., Chen, L., Lv, Y. & Ren, R. 2014 H2 dissociation on γ-Al2O3 supported Cu/Pd atoms: A DFT investigation. Appl. Surf. Sci. 290, 154–160. (doi:10.1016/j.apsusc.2013.11.019)

Any input would be greatly appreciated!
Hieu
---------------------------------------------------------------------------------------------------
Hieu A. Doan, Graduate Research Assistant 
Department of Chemical and Biomolecular Engineering
University of Houston
A Carnegie-designated Tier One public research university
832-434-4703
hadoan at uh.edu

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