Subject: Compact gamma-alumina (110) cell

From: "Fernando D. Vila" <fer-.at.-tiziano.phys.washington.edu>
Date: Thu, 26 May 2005 09:51:21 -0700 (PDT)

Hello everybody.

   I'm trying to do some simulations of the interaction of Re on athe (110) 
surface of gamma-Al2O3. The problem I have is that g-Al2O3 seems to be a 
pretty nasty system (At least for a surface simulations begginer like me 
:-). I have a paper by Wolverton where they declare that after checking 
the different options they have, they found a nice compact (i.e. similar 
axis lengths) and small cell to do the simulations on bulk alumina. I have 
been trying to create this cell for some time now without success.

What I'm wondering is if anybody here has some expertise with g-Al2O3, can 
maybe tell me how to build that cell. Maybe also send me some examples of 
cells that I could use to guide me. Any help would be very greatly 
appreciated.

Best regards and thanks in advance, Fer.

Ubi dubium ibi libertas.
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Fernando D. Vila                Voice    (206)543-9697
Department of Physics           Fax      (206)685-0635
University of Washington        E-mail   fdv-.at.-u.washington.edu
Seattle, WA 98195, USA          WWW      http://faculty.washington.edu/fdv
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