From chemistry-request- at -ccl.net Thu May 26 12:54:21 2005 Received: from tiziano.phys.washington.edu (tiziano.phys.washington.edu [128.95.93.135]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4QGsIFH020177 for ; Thu, 26 May 2005 12:54:19 -0400 Received: from tiziano.phys.washington.edu (localhost.localdomain [127.0.0.1]) by tiziano.phys.washington.edu (8.12.11/8.12.11) with ESMTP id j4QGpM9w011078 for ; Thu, 26 May 2005 09:51:22 -0700 Received: from localhost (fer#* at *#localhost) by tiziano.phys.washington.edu (8.12.11/8.12.11/Submit) with ESMTP id j4QGpLmX011074 for ; Thu, 26 May 2005 09:51:22 -0700 Date: Thu, 26 May 2005 09:51:21 -0700 (PDT) From: "Fernando D. Vila" To: Computational Chemistry List Subject: Compact gamma-alumina (110) cell Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net 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. ******************************************************************************* 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 *******************************************************************************