Abstract
The fundamental processes of SiCl 2 desorption from Si(1 1 1) surfaces are investigated, by using the first-principles pseudopotential method in a local density approximation. It is shown that the surface diffusion of Cl and SiCl units have a small activation barrier around 0.9 eV, while the formation and the evaporation of SiCl 2 have a large activation energy around 2.3 eV. The rate equations based on these energies clarify that the desorption is a second order process of chloride coverage made up of two successive reactions.
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