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more..
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77951591631
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note
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The slab was from a model of H-Si(100)-2 - 1 that was optimized by a periodic boundary DFT (PBE) calculation, as described in ref 31.
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31
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44449121816
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32
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77951560925
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note
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The optimum structure of the styrene molecule when interacting with the surface has the vinyl group slightly out of the plane of the ring (calculated dihedral angle = 169°). Altering the dihedral angle and placing the molecule parallel to the surface decreased the binding energy by 0.01eV, or 4%.
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33
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77951607861
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note
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-I is acceptable.
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35
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0003516749
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40
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77951518265
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note
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We note that the surface area covered by a physisorbed styrene molecule corresponds roughly to the area defined as one lattice site.
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