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The structure of the mixed overlayer on Pt{111}
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Image of FIG. 1.
FIG. 1.

Tested model geometries. The black and gray circles represent inequivalent oxygen atoms while the open circles indicate Pt atoms in the first substrate layer. The solid lines in the left panel mark a , dashed lines a surface unit cell.

Image of FIG. 2.
FIG. 2.

Best-fit structure of the overlayer on Pt{lll}. Left: side view, cut along the direction. Right: top view: the dashed line indicates the direction. The labels of the atoms are the same as in Table II; all distances are given in angstroms.

Image of FIG. 3.
FIG. 3.

Selection of experimental (solid) and theoretical (dashed) LEED IV-curves for the structure on Pt{111}. The beam indices and individual factors are indicated for each pair of IV curves.

Image of FIG. 4.
FIG. 4.

Likely distribution of hydrogen atoms (open circles) along the O–O bonds. The black circles indicate oxygen atoms in OH, the gray circles oxygen atoms in molecules. The O–O bond lengths (in angstroms) are indicated on the left-hand side of the diagram. The bold numbers in the center of each O hexagon on the right-hand side refer to the central Pt atom in the topmost substrate layer (cf. Fig. 2). See text for more details.


Generic image for table
Table I.

Results of the first geometry screening step.

Generic image for table
Table II.

Geometry parameters of the best-fit structure for the clean Pt{111} surface and on Pt{111}. refers to the parallel displacement from the bulk position of the atom. The error bars refer to the simultaneous displacement of all symmetry-equivalent atoms.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The structure of the mixed OH+H2O overlayer on Pt{111}