Theoretical Studies of Chemisorption and Surface Reactions on Nickel and Silicon
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Published: 1990
Total Pages: 8
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DOWNLOAD EBOOKThe research is part of a theoretical program on the structure of molecules adsorbed on solid surfaces and dissociative chemisorption which emphasis on transition metal substrates and electronic materials. An embedding theory for treating chemisorption on metals is further developed and applied to the reaction of hydrocarbon fragments and hydrogen coadsorbed on nickel, the dissociation of water on nickel, and the system H/Ni, NH3/Ni, and C6H6/Ni. The main emphasis of the work is on the energetics of adsorption as a function of surface site, the potential energy for adsorbate motion between surface sites and the energetics of surface reactions. Equilibrium geometries, vibrational frequencies and ionization potentials are also calculated. Preliminary work on the description of Si(100) surfaces has been completed in preparation of H/Si and N/Si adsorption studies. Studies of [pi] bonding on Si(111) were also completed and work was begun on the Auger ionization of F/Si. The original form of the embedding theory has been extended to make use of an effective potential representation of the bulk electrons interacting with the embedded surface region. Effective core potentials for Fe have been developed.
