Abstract
We have modeled the (100) surface of β- Ga2O3with a clear-cut optimization from ab initio calculations. The adsorption geometry of one hydrogen atom on this surface was determined by a semi-empirical quantum chemistry method. H is found bonded to a tetrahedral Ga atom and no bond with surface oxygen atoms is detected. As a consequence of this Ga – H bond, the Ga – O overlap population decreases. This result is in good agreement with the recent spectroscopic determination of Ga – H IR frequencies on supported catalysts. The orbital composition of the Ga – H bond and density of states of tetrahedral and octahedral gallium ions, Ga ( I ), Ga ( II ), and that of oxygen before and after H adsorption are also addressed.
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