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Tensor LEED analysis for the Cu(111)-(root x root 7)R19.1 degrees-S surface structure

TitleTensor LEED analysis for the Cu(111)-(root x root 7)R19.1 degrees-S surface structure
Publication TypeJournal Article
Year of Publication1999
AuthorsSaidy, M, Mitchell, KAR
JournalSurface Science
Volume441
Pagination425-435
Date PublishedNov
Type of ArticleArticle
ISBN Number0039-6028
KeywordsADSORPTION, chemisorption, copper, ENERGY-ELECTRON-DIFFRACTION, LAYERS, low energy electron diffraction, LOW INDEX SINGLE CRYSTAL, METAL-SURFACES, MOLECULE, RAY STANDING-WAVE, RECONSTRUCTION, RU(0001), SUBSTRATE, SULFUR, sulphur, SURFACE, surface reconstruction
Abstract

A tensor LEED analysis is reported for the (root 7 x root 7)R19.1 degrees structure formed by S at the Cu(lll)surface. A new structural model is found which corresponds to a modified version of the copper sulphide overlayer model first proposed by Domange and Oudar. In that model, the topmost layer has 3/7 monolayer each of Cu and S atoms, but the modification involves one S atom per unit mesh moving down to displace a Cu atom from the second metal layer. Relaxations among the topmost Cu atoms result in one S atom being effectively three-fold coordinate while the other two are sixfold coordinate and 12-fold coordinate: the averaged S-Cu bond lengths are indicated to equal 2.19, 2.47 and 2.62 Angstrom respectively. Some discussion is included of factors that may influence this choice of surface structure. (C) 1999 Elsevier Science B.V. All rights reserved.

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