ADSORPTION OF HYDROGEN ON β-Ga2O3(100): A THEORETICAL STUDY

GONZALEZ, ESTELA ANDREA; JASEN, PAULA VERÓNICA; LUNA, CARLA ROMINA; JUAN, ALFREDO

SURFACE REVIEW AND LETTERS

WORLD SCIENTIFIC PUBL CO PTE LTD

Año: 2007 p. 79 - 86

0218-625X

We have modelled the (100) surface of β-Ga2O3 with a clear cut optimized from ab-initio calculations. The adsorption geometry of one hydrogen atom on this surface was determined by a semiempirical quantum chemistry method. H is found bonded to a tetrahedral Ga atoms and no bond with surface oxygens is detected. As a consequence of this Ga-H bond, the Ga-O overlap populations decreases. This result is in good agreement with recent spectroscopic determination of Ga-H IR frequencies on supported catalysts.  The orbital composition of the Ga-H bond and DOS of tetrahedral and octahedral gallium ions, Ga(I), Ga(II) and oxygen’s before and after H adsorption are also addressed.