ABSTRACT:New model of SiOH bond dissociation is proposed and tested in the cluster Si 10 H 16 by the simulation approach that combines classic molecular dynamics method and the self-consistent tight-binding electronic and total energy calculation one. It is shown that the monohydride SiOH bond is unstable with respect to silicon dangling bond and bend-bridge SiOHOSi bond formation when this cluster traps the single positive charge and that hydrogen migrates through a path involving rather rotation around the SiOSi bond than the center of this bond (the bond-centered position). These results can be useful for understanding hydrogen-related phenomena at surfaces, interfaces, and internal voids of various hydrogenated silicon systems: electronic devices, silicon solar cells, and nanocrystalline and porous silicon.

Structures of SinHm clusters in neutral, positive and double positive charge states have been calculated by nonconventional tight-binding method and molecular dynamics. An influence of the charge state and the termination by hydrogen of dangling bonds on cluster structures those are obtained as a result of chemical vapor precipitation in silane, is considered for the first time. Fully hydrogenated clusters have tetrahedral branched structures. Other isomers have forms of closed circles.

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