Quantitative determination of the adsorption site of the OH radicals in the H2O/Si(100) system

Article

关键词: MODE PHOTOELECTRON DIFFRACTION;    SCANNING-TUNNELING-MICROSCOPY;    DENSITY-FUNCTIONAL THEORY;    WATER;    ENERGY;    H2O;    SURFACES;    SI(100);    IDENTIFICATION;    APPROXIMATION;   

DOI  :  10.1103/PhysRevB.66.195322

来源: SCIE

【 摘 要 】

Using scanned-energy mode photoelectron diffraction from the O 1s level, the local structure around the adsorbed OH species resulting from the interaction of H2O with a Si(100)(2x1) has been determined, by a combination of direct data inversion using a projection method and multiple-scattering simulations. The O atom is bonded to a surface Si atom with a Si-O bond length of 1.67+/-0.03 Angstrom, the Si-O bond being tilted away from the surface normal by 19+/-4degrees. This bonding Si atom is at one end of a surface dimer, which lies parallel to the surface to within +/-9degrees, but there appears to be a lateral offset of the dimer along the dimer direction away from the fully symmetric position by approximately 0.3 Angstrom, possibly reflecting a residual asymmetry associated with the adsorbate bonding. The main structural parameters are in excellent agreement with the results of a previously published density-functional theory slab calculation.

【 授权许可】

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