| Abstract
| - Adsorption of two model fragments, Fe(CO)4 and PdCl3-, on a cluster model of the Si(100) surfaceand disilene was studied by means of density functional calculations. The reconstructed silicon−silicon surfacedimer forms a strong bond to metal fragments, analogous to ethylene π-bond complexation to a transitionmetal complex. This bond can be described in terms of the Dewar−Chatt−Duncanson model. The Fe(CO)4fragment binds to the surface cluster model in two geometrical configurationsin a geometry in which theSi−Si bond is in the equatorial plane of an approximate trigonal bipyramid at Fe and another, less stablegeometry with the Si−Si bond perpendicular to the equatorial plane. PdCl3- also binds well, forming a squareplanar complex with the Si−Si bond in the plane of the complex. Since the Cl- ligands in PdCl3- are labile,adsorption in a geometry with the Si−Si bond perpendicular to the plane of the square planar complex leadsto two unusual structures in which Si−Cl bonds are formed. The possibility of formation of one-dimensionalchains of transition metal fragments on the surface, using O2- and H- bridging ligands has been explored.
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