Abstract
A tensor LEED analysis is reported for the Zr(0001)-(1 × 1)-O surface which involves oxygen at a total coverage of 2 monolayers. The structure is indicated to have two layers of O: one forms an overlayer in which the O atoms bond to hollow sites of three-fold coordination on the regular metal surface, while the other layer has the O atoms in tetrahedral hole sites between the first and second metal layers. The stacking sequence, designated as (C)B(A)AB... corresponds to the first three layers of anion-terminated cubic ZrO 2, although some lateral compression is needed for superposition on the regular hcp Zr structure. The absorption of O in the tetrahedral holes results in a significant expansion in the first-to-second ZrZr interlayer spacing to about 3.44 Å from the bulk vaue of 2.57 Å. The OZr bond lengths are estimated to equal 2.07 Å for the overlayer O atoms, and 2.21 Å for the O atoms in tetrahedral hole sites. Comparisons are made with the structures of the corresponding 0.5 and 1 ML surfaces formed by the O Zr(0001) system.
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