Geometry and Electronic Structure of Cl on the Cu {001} Surface
1982; American Physical Society; Volume: 49; Issue: 23 Linguagem: Inglês
10.1103/physrevlett.49.1712
ISSN1092-0145
AutoresP. H. Citrin, D. R. Hamann, L. F. Mattheiss, J. E. Rowe,
Tópico(s)Surface Chemistry and Catalysis
ResumoThe atomic geometry of $\mathrm{Cu}{001}c(2\ifmmode\times\else\texttimes\fi{}2)$-Cl has been determined by surface extended x-ray-absorption fine structure to consist of a simple Cl overlayer in fourfold Cu hollows with a (2.37 \ifmmode\pm\else\textpm\fi{} 0.02)-\AA{} bond length. With use of this geometry, self-consistent electronic structure calculations were performed and compared with angle-resolved photoemission data, giving excellent agreement for the position and dispersion of several Cl-induced surface states and resonances. These results have resolved previously reported discrepancies for the $\mathrm{Ag}{001}c(2\ifmmode\times\else\texttimes\fi{}2)$-Cl system.
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