Molecular dynamics simulations of fluorine molecules interacting with a Si{100}(2×1) surface at 1000 K

Abstract

Molecular dynamics simulations are performed to examine the adsorption of fluorine molecules, having incident translational kinetic energies between 0.0195 and 1.67 eV, on a clean Si{100}(2×1) surface at 1000 K. Results using the Stillinger and Weber potential energy function and the Weakliem, Wu, and Carter parameterization of this potential energy function are compared to each other and to experimental results. The initial sticking probability increases as the incident kinetic energy increases. As the incident kinetic energy increases, more difluorination and less monofluorination is observed as barriers to adsorption are overcome. For difluorination, a time delay between the two atom adsorption events is quantified.