DISSOCIATION OFPH3ANDAsH3ONGe(100)(2x1)SURFACE

Şenay Katircioğlu ()
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Şenay Katircioğlu: Physics Department, Middle East Technical University, Ankara 06531, Turkey

Surface Review and Letters (SRL), 2007, vol. 14, issue 03, 507-515

Abstract: The most stable structures for the dissociation of phosphine and arsine onGe(100)(2x1)surface have been investigated by relative total energy calculations based on Density Functional Theory. It has been found that the thermodynamically preferred structures in the dissociation path of phosphine and arsine are the same;PH2andAsH2products prefer to be on a singleGedimer bond, butPHandAsHprefer to be between the adjacentGedimers. According to the optimization calculations, the dissociation path started with the adsorption ofPH3(AsH3)on the electron deficient side of theGedimer bond is ended with the formation ofP–P(As–As) dimers parallel to the dimers ofGe.

Keywords: Phosphine (PH3); arsine (AsH3); Ge(100)(2x1); adsorption; dissociation; Density Functional Theory (DFT) (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1142/S0218625X07009451

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