A theoretical study is presented of the adsorption mechanisms and energetics of the silyl (SiH3) radical on the pristine Si(001)-(2×1) surface based on density functional theory and molecular-dynamics (MD) simulations. Adsorption mechanisms include: (i) SiH3 attachment to a surface dangling bond, (ii) dissociative adsorption that involves insertion between dimer atoms and breaking of the dimer bond, (iii) bonding to two surface dimer atoms of neighboring pairs in the same dimer row, and (iv) bridging of neighboring dimer rows. The dissociative adsorption where the Si-Si surface dimer bond is broken is the most exothermic mechanism.
Bibliographical noteFunding Information:
Support for this work was provided by the Universities Space Research Association under Cooperative Agreement No. NCC 2-1006 (Award No. 8008-003-001-001), the NSF/DoE Partnership for Basic Plasma Science and Engineering (Awards No. DMR-9713280 and ECS-0078711), and the Camille and Henry Dreyfus Foundation through a Camille Dreyfus Teacher-Scholar Award to one of the authors (D.M.). Another author (S.P.W.) was supported by NASA Contracts No. NAS2-14031 and NAS2-99092 to ELORET.
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