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- W2465642602 abstract "We present the first ab initio molecular dynamics (AIMD) trajectories of two competing mechanisms proposed for H2 desorption from Si(100)-2 × 1. We show that silicon dihydride species are the most likely desorption precursors and that surface corrugation is responsible for focusing desorbing trajectories, based on comparisons with experimental dynamical data. The equal roles played by the transition state (TS) structure and post-detachment dynamics is emphasized." @default.
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- W2465642602 date "1997-06-01" @default.
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- W2465642602 title "Ab initio molecular dynamics of H2 desorption from Si(100)-2 × 1" @default.
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- W2465642602 doi "https://doi.org/10.1016/s0039-6028(97)00124-6" @default.
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