Water-saturated Si(100)-(2x1): Kinetic Monte Carlo simulations of thermal oxygen incorporation

An atomic scale model of thermal oxidation of Si(100) has been developed based on a kinetic Monte Carlo approach. This method makes it possible to analyze the effects of elementary mechanistic steps of oxidation on macroscopic surfaces. The initial thermal decomposition of chemisorbed hydroxyl groups resulting from water adsorption on Si(100)-(2x1) is investigated by utilizing extensive IR data and ab initio calculations. (C) 2001 American Institute of Physics.