Anomalous hydrogen adsorption sites found for the c(2x2)-3H phases formed on the Re(10(1)over-bar-0) and Ru(10(1)over-bar-0) surfaces

被引:0
作者
Döll, R
Hammer, L
Heinz, K
Bedürftig, K
Muschiol, U
Christmann, K
Seitsonen, AP
Bludau, H
Over, H
机构
[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
[2] Free Univ Berlin, Inst Phys & Theoret Chem, D-14195 Berlin, Germany
[3] Univ Erlangen Nurnberg, Lehrstuhl Festkorperphys, D-91058 Erlangen, Germany
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中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Hydrogen adsorption on the (10 (1) over bar 0) surfaces of Ru and Re leads to the formation of c(2x2)-3H phases. As determined by quantitative low-energy electron diffraction (LEED) and density functional theory calculations, hydrogen atoms, as expected, occupy threefold coordinated hcp sites along the densely packed rows and the unexpected short-bridge sites along the ridges in both c(2x2) phases. The Ru and Re substrates reconstruct only weakly and in a very similar fashion under hydrogen chemisorption. Most notably, there is a buckling in the third substrate layer of about 0.06 Angstrom. Probably (though not outside the limits of error), there are also slightly lateral displacements (0.02 Angstrom) of top-layer substrate atoms which are bridge-coordinated to hydrogen. The metal-hydrogen bond lengths determined for both surfaces correspond to hydrogen radii in the expected range of 0.4-0.7 Angstrom. (C) 1998 American Institute of Physics. [S0021-9606(98)01320-8].
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页码:8671 / 8679
页数:9
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