Simulation of SiH4 adsorption on H/Si(100) surfaces

Using quantum-chemical calculations, we have studied the adsorption mechanism, geometry and energy states of silane on H/Si(100) surfaces (with a monohydride phase). Adsorption can take place both with and without dimer bond rupture. As a result of the calculations, it has been established that adsorption of silane on the H/Si(100) surface can result in the formation of structures of different types. The SiH2-fragment can be adsorbed onto atoms of one surface dimer (models 1 and 3) and onto atoms of two neighboring dimers of one dimer row (models 2 and 4).