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

Estela A. Gonzalez, Paula V. Jasen, Carla R. Luna and Alfredo Juan ()
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Estela A. Gonzalez: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina
Paula V. Jasen: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina
Carla R. Luna: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina
Alfredo Juan: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina

Surface Review and Letters (SRL), 2007, vol. 14, issue 01, 79-86

Abstract: We have modeled the (100) surface ofβ-Ga2O3with a clear-cut optimization fromab initiocalculations. The adsorption geometry of one hydrogen atom on this surface was determined by a semi-empirical quantum chemistry method.His found bonded to a tetrahedralGaatom and no bond with surface oxygen atoms is detected. As a consequence of thisGa–Hbond, theGa–Ooverlap population decreases. This result is in good agreement with the recent spectroscopic determination ofGa–HIR frequencies on supported catalysts. The orbital composition of theGa–Hbond and density of states of tetrahedral and octahedral gallium ions,Ga(I),Ga(II), and that of oxygen before and afterHadsorption are also addressed.

Date: 2007
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DOI: 10.1142/S0218625X07009098

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