Structure determination of chemisorbed c(2{times}2)P/Fe(100) using angle-resolved photoemission extended fine structure and self-consistent-field X{alpha} scattered-wave calculations: Comparison with c(2{times}2)S/Fe(100)
- Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
- Department of Chemistry and Physics, Pennsylvania State University, University Park, Pennsylvania 16802 (United States)
- Department of Physics, Zhejiang University, Hangzhou, Peoples Republic of (China)
- Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)
- Department of Chemistry, Boston College, Chestnut Hill, Massachusetts 02167 (United States)
- Department of Physics, The University of Hong Kong (Hong Kong)
- Oplink, San Jose, California 95131 (United States)
- Korea Institute of Technology, Taejon, Choongchungnam-do 300-31 (Republic of Korea)
- James Franck Institute, University of Chicago, Chicago, Illinois 60637 (United States)
- Institute of Theoretical Chemistry, Jilin University, Changchun, Peoples Republic of (China)
Angle-resolved photoemission extended fine structure (ARPEFS) was used to determine the structure of c(2{times}2)P/Fe(100). Photoemission data were collected normal to the (100) surface and 45{degree} 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{degree}. 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{times}2)P/Fe(100) and the c(2{times}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{sub 1}-Fe{sub 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. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 554239
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 16 Vol. 55; ISSN 0163-1829; ISSN PRBMDO
- Country of Publication:
- United States
- Language:
- English
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