Author/Authors :
Hu، نويسنده , , Chunli and Li، نويسنده , , Junqian and Zhang، نويسنده , , Yong-Fan and Hu، نويسنده , , Xiaolin and Lu، نويسنده , , Nai-Xia and Chen، نويسنده , , Yong، نويسنده ,
Abstract :
The adsorption of molecular oxygen on GaN (0 0 0 1) and ( 0 0 0 1 ¯ ) surfaces has been explored by employing density functional theory. Our calculations indicate that O2 prefers to be dissociated on these surfaces in parallel orientation, and the dissociated O atoms are combined in fcc site (on both surfaces) or in hcp site (only on GaN ( 0 0 0 1 ¯ ) surface). The lengths of the formed GaO bonds at the two polar surfaces agree with that in ideal Ga2O3 bulk, and these reactions are greatly exothermic. From the potential curve, no obvious energy barrier is found during the process of O2 dissociated adsorption on GaN (0 0 0 1) surface.
