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LIANG QIAO,YI ZENG,CHAOQUN QU,XIAOYING HU,LIJUN SONG,YONGMING SUI 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2014 NANO Vol.9 No.1
The adsorption and difusion of oxygen atom on the O-terminated ZnO ð 000?1 Þ surface havebeen systematically investigated based on ¯rst-principles density functional theory. The resultsshow that the surface relaxation of the ZnO ð 000?1 Þ surface is signi¯cant. In the view of themaximization of the adsorption energy, the preferred site for the adsorption of oxygen atom is thetop-O site above the oxygen atom of the ¯rst Zn – O bilayer. There is chemical bond formedbetween the adsorbed oxygen atom and the oxygen atom on the surface, which will result in theredistribution of the charges. The charges transfer from the ZnO surface to the adsorbed oxygenatom, which will heighten the surface potential of ZnO surface and increase the surface workfunction. Moreover, the di®usion of the oxygen atom on the ZnO surface has also been investi-gated, and the potential barriers of the difusion have been identi¯ed to reveal the adsorptionstability