CCL:G: Proxy for aluminum oxide surface

From: "Roanld L Cook" <cookrl%tda.com>
Subject: CCL:G: Proxy for aluminum oxide surface
Date: Fri, 22 Apr 2011 17:39:38 -0400

 Sent to CCL by: "Roanld L Cook" [cookrl_+_tda.com]
 Hi CCLers
 I have been studying the interactions between organic bases and Al(OH)3.  I
 would like to move onto Al(OAl(OH)2)3 and larger surface segments.  Furthermore,
 I would like the bond lengths and bond angles to be those found in the aluminum
 surface oxide boehmite (AlOOH).  For the Al(OH)3 sudies I am using Gaussian 09
 (which may be the wrong tool for the next series of calculations)to calculate
 the electron densities and then use the fch file as input into AIMALL to carry
 out atom in molecules electron density topology calculations.
 My question is (and I have searched the Gaussian manual, the literature and the
 CCL archives)...is there any way to specify that the Al(OAl(OH)2)3 proxy for the
 aluminum oxide surface not be (relaxed, energy minimized)but only carry out the
 energy minimization for the organic and the interaction of the organic with the
 static surface? Pointers to relevant articles or books would also be appreciated
 Rhanks
 Ronald Cook
 Principal Scientist
 TDA Research, Inc
 cookrl++tda.com