Computer modeling studies of several surface organometallic complexes
have been performed. These studies demonstrate the utility of the mode
ling technique as well as providing insight into the interaction betwe
en the surface organometallic species and the support surface. Models
for hydroxylated oxide supports for silica, gamma-alumina and magnesia
are described. The surface structures for =M-0-Rh(eta3-C3H5)2 (M=Al,
Si), =Mg/[HFeOS3(CO)13]-, and (mu-H)(mu-O-M=)Os3(CO)10 (M=Al, Si) are
modeled to determine the preferred arrangement of the organometallic s
pecies on the hydroxylated support. In the modeling procedures van der
Waals interaction energies and non-bonded contacts as a function of o
rientation of the cluster with respect to the surface are considered.
Relaxation of the cluster and Coulombic interaction energies are also
considered where appropriate.