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

Ab initio density functional theory calculations are performed to anal yze a regional reactivity index based on chemical concepts of local so ftness and electronegativity. This leads to the prediction of a genera l qualitative pattern for the interaction of the Si(111)-(7 x 7) surfa ce with atoms and molecules that preserve the reconstruction. We succe ssfully compare this general pattern with experimental information ava ilable. Based on this approach, we predict the reactivity behavior of the reconstruction with a wide range of chemical reactants.