Mechanism and energetics of dissociative adsorption of SiH3 on the hydrogen-terminated Si(001)-(2 x 1) surface

A comprehensive theoretical study is presented of the adsorption mechanism and energetics of the silyl (SiH3) radical on the Si(001)-(2 x 1) surface t erminated by one monolayer of hydrogen atoms. SiH3 adsorbs on the surface d issociatively through an insertion reaction that involves breaking of the S i-Si surface dimer bond and subsequent transfer of an H atom from the radic al to an atom of the broken dimer, thus leading to formation of two surface dihydride (SiH2) species. The structure and energies of the corresponding equilibrium and transition-state configurations are presented, as well as d etailed energetics along the reaction pathway. (C) 2000 Elsevier Science B. V.