Structure of a Si(100)2×2-Ga surface

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Abstract
The 2×2 structure formed on a Ga-adsorbed Si(100) surface is determined using tensor low-energy electron diffraction. I-V curves of the parallel dimer model are in excellent agreement with those of the experiment, indicating that the actual surface has parallel dimer structure. Specific displacements of the topmost two surface layers (the protrusion of the Ga dimer toward the vacuum, the increase of the bond length of the Ga dimer, the stretching of the Si dimer, and the movement of the Si dimer toward the Ga dimer) with the elongation of the Si dimer back bond are observed in the optimized geometry. The Ga-Si bond angle measured from the Si(100) surface plane is recovered with these displacements from that of the ideal geometry where each bond length is assumed to be the sum of Pauling covalent radii. Subsurface layers are also deformed to keep the bond lengths near their bulk values.