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(Color online) A proposed mechanism for the P-assisted auto-catalytic reaction of alkene molecules on . (a) Hydrogenation of P-incorporated . (b) Selective associative desorption via the interdimer channel on the P-modified local surface. (c) Alkene molecule adsorption on an H-empty Si site. (d) H abstraction from an adjacent H–Si–Si–H dimer, leaving a new single Si dangling bond that will react with another incoming alkene molecule. By repeating the adsorption and abstraction, the one-dimensional molecule line continues to grow along a row. (e) Reaction termination. The inset shows an alkene molecular wire formed between two P atoms (with lone pairs) by the autocatalytic reaction.
(Color online) Reaction paths and energetics for associative desorption: (a) dopant-free surface, (b) P-incorporated surface. Solid and dashed lines indicate the intra- and interdimer channels, respectively. These calculations were performed using surface cells. The configurations of desorbing at the saddle points are also depicted above their corresponding energy maxima.
(Color online) Optimized structures and energetics for styrene adsorption followed by H-abstraction on (A) P-incorporated Si(001)–H and (B) P-free Si(001)–H: (a) and (d) single dangling bond creation by associative desorption and STM H abstraction, respectively; (b) and (e) styrene adsorption on a single Si dangling bond site; (c) and (f) H-abstraction from a neighboring monohydride Si–Si dimer. The corresponding energy gains are indicated. The isosurfaces in grey show highest occupied crystal orbitals (HOCOs), which clearly demonstrate the presence of single Si dangling bonds and C radicals.
(Color online) Termination of styrene molecular line growth. The H-empty P is rather inactive toward styrene adsorption. The energy gain from the H abstraction is indicated.
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