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The hydrogenation of C atom
results in unpaired electrons in the three nearest Si atoms,
which distribute around the C atom prior to hydrogenation,
as revealed by the difference electron density contours fFig.
1scdg. These unpaired electrons will occupy the lowest unoccupied
states which mainly localizes to Si atoms in pristine
SiCNT, resulting in partially occupied doping states in proximity
of LUCB. The hydrogenation of Si atom, on the other
hand, introduces holes into the nearest C atoms caused by the
electron redistribution fas shown in Fig. 1sddg and eventually
gives rise to partially occupied doping states near the HOVB.

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