Structure determination of chemisorbed c(2x2)P/Fe(100) using angle-resolved photoemission extended fine structure and self-consistent-field X alpha scattered-wave calculations: Comparison with c(2x2)S/Fe(100)

Angle-resolved photoemission extended fine structure (ARPEFS) was used to determine the structure of c(2 x 2)P/Fe(100). Photoemission data were collected normal to the (100) surface and 45 degrees off-normal along the [011] direction at room temperature. A close analysis of the autoregressive linear-prediction-based Fourier transform indicates that the P atoms adsorb in the high-coordination fourfold hollow sites. Curved-wave multiple-scattering calculations confirmed the fourfold hollow adsorption site. The P atoms were determined to bond 1.02 Angstrom above the first layer of Fe atoms and the Fe-P-Fe bond angle is 140.6 degrees. Additionally, it was determined that there was no expansion of the Fe surface. Self-consistent-field X alpha scattered-wave calculations were performed for the c(2 x 2)P/Fe(100) and the c(2 x 2)S/Fe(100) systems. These independent results are in excellent agreement with this P/Fe structure and the S/Fe structure previously published, confirming the ARPEFS determination that the Fe-1-Fe-2 interlayer spacing is contracted from the bulk value for S/Fe but not for P/Fe. Finally, this structure is compared to structures from the literature of atomic nitrogen, atomic oxygen, and sulfur adsorbed on the Fe(100) surface.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
1997-04
Language
ENG
Keywords

ONE-ELECTRON PROPERTIES; PHOTOELECTRON DIFFRACTION; MAGNETIC-PROPERTIES; ADSORBATE-GEOMETRY; GRAIN-BOUNDARY; SURFACE; PHOSPHORUS; IRON; FE(001); SULFUR

Citation

PHYSICAL REVIEW B, v.55, no.16, pp.10830 - 10840

ISSN
0163-1829
DOI
10.1103/PhysRevB.55.10830
URI
http://hdl.handle.net/10203/11329
Appears in Collection
CH-Journal Papers(저널논문)
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