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LEED crystallographic analysis for the structure formed by 2 ML of O at the Zr(0001) surface

TitleLEED crystallographic analysis for the structure formed by 2 ML of O at the Zr(0001) surface
Publication TypeJournal Article
Year of Publication1997
AuthorsWang, YM, Li, YS, Mitchell, KAR
JournalSurface Science
Volume380
Pagination540-547
Date PublishedMay
Type of ArticleArticle
ISBN Number0039-6028
KeywordsENERGY-ELECTRON-DIFFRACTION, GROWTH, LEED crystallography, low index single crystal surface, OXIDE THIN-FILMS, OXYGEN, SINGLE-CRYSTAL SURFACES, STRUCTURE, SURFACE, ZIRCONIUM
Abstract

A tensor LEED analysis is reported for the Zr(0001)-(1 x 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 laver has the O atoms in tetrahedral hole sires 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 ZrO2, 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 Zr-Zr interlayer spacing to about 3.44 Angstrom from the bulk vaue of 2.57 Angstrom. The O-Zr bond lengths are estimated to equal 2.07 Angstrom for the overlayer O atoms, and 2.21 Angstrom 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. (C) 1997 Elsevier Science B.V.

URL<Go to ISI>://A1997XF84300044