Tight‐binding molecular dynamics simulation of SiH bond dissociation in silicon clusters

Abstract New model of SiH 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 SiH bond is unstable with respect to silicon dangling bond and bend‐bridge SiHSi bond formation when this cluster traps the single positive charge and that hydrogen migrates through a path involving rather rotation around the SiSi 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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 351–359, 2003

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