Tight-binding molecular dynamics simulation of Si?H bond dissociation in silicon clusters

Abstract

New model of SiH bond dissociation is proposed and tested in the cluster Si10H16 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