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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. ÄÄλ¸ßÊÖÄܸø½âÊÍÒ»ÏÂÕâ·ùͼ£¿£¿£¿£¿ [ Last edited by wuli8 on 2008-11-23 at 19:38 ] |
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