Decomposition ofGe2H6on theSi(100)(2 × 1)Surface

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

Surface Review and Letters (SRL), 2003, vol. 10, issue 04, 577-583

Abstract: The decomposition ofGe2H6on Si(100)(2 × 1) was investigated on different adsorption models of fragments using the density functional theory method. The most probable adsorption models of fragments for low and high surface coverage ofGe2H6have been obtained by geometry optimization and single value relative energy calculations. It has been found that,Ge2H4makes a bridge between the adjacent surface dimers,Ge2H5–His bound to the same dimer bond with an unbroken Ge–Ge bond inGe2H6, and twoGeH3sticks to the same surface dimer bond by a broken Ge–Ge bond inGe2H6. The parallel dimer bond structure of Si(100) was conserved in these models after geometry optimization.

Keywords: Ge2H6; Ge2H4; Ge2H5; GeH3; decomposition; density functional theory; B3LYP (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1142/S0218625X03005335

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