English, Article edition: ADSORPTION OF HYDROGEN ON β-Ga2O3(100): A THEORETICAL STUDY ESTELA A. GONZALEZ; PAULA V. JASEN; CARLA R. LUNA; ...

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Bookmark: http://trove.nla.gov.au/version/83721
Physical Description
  • article
Language
  • English

Edition details

Title
  • ADSORPTION OF HYDROGEN ON β-Ga2O3(100): A THEORETICAL STUDY
Author
  • ESTELA A. GONZALEZ
  • PAULA V. JASEN
  • CARLA R. LUNA
  • ALFREDO JUAN
Physical Description
  • article
Notes
  • We have modeled the (100) surface of β-Ga2O3 with 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 GaâH bond, the GaâO overlap population decreases. This result is in good agreement with the recent spectroscopic determination of GaâH IR frequencies on supported catalysts. The orbital composition of the GaâH 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.
  • RePEc:wsi:srlxxx:v:14:y:2007:i:01:p:79-86
Language
  • English
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