THEORY OF ADSORPTION OF ATOMS AND MOLECULES ON SI(111)-(7X7)

Ab initio density functional theory calculations are performed to analyze a regional reactivity index based on chemical concepts of local softness and electronegativity. This leads to the prediction of a general qualitative pattern for the interaction of the Si(111)-(7 x 7) surface with atoms and molecules that preserve the reconstruction. We successfully compare this general pattern with experimental information available. Based on this approach, we predict the reactivity behavior of the reconstruction with a wide range of chemical reactants.