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Angle-Resolved Photoemission Extended Fine Structure Study Of Chemisorbed c(2×2)P/Fe(100): Comparison With Self-Consistent-Field Xα Scattered Wave Calculations

Published online by Cambridge University Press:  15 February 2011

W.R.A. Huff ,
Y. Chen ,
X.S. Zhang ,
L.J. Terminello ,
F.M. Tao ,
Y.K. Pan ,
S.A. Kellar ,
E.J. Moler ,
Z. Hussain  and
H. Wu
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W.R.A. Huff
Affiliation:
Lawrence Berkeley National Laboratory, Berkeley, CA 94720 The University of California, Dept. of Chemistry, Berkeley, CA 94720
Y. Chen
Affiliation:
The Pennsylvania State University, Dept. of Chem. and Physics, University Park, PA 16802
F.M. Tao
Affiliation:
Boston College, Dept. of Chemistry, Chestnut Hill, MA 02167
Y.K. Pan
Affiliation:
Boston College, Dept. of Chemistry, Chestnut Hill, MA 02167
S.A. Kellar
Affiliation:
Lawrence Berkeley National Laboratory, Berkeley, CA 94720 The University of California, Dept. of Chemistry, Berkeley, CA 94720
E.J. Moler
Affiliation:
Lawrence Berkeley National Laboratory, Berkeley, CA 94720 The University of California, Dept. of Chemistry, Berkeley, CA 94720
Z. Hussain
Affiliation:
Lawrence Berkeley National Laboratory, Berkeley, CA 94720
X. Zhou
Affiliation:
The Pennsylvania State University, Dept. of Chem. and Physics, University Park, PA 16802
D.A. Shirley
Affiliation:
The Pennsylvania State University, Dept. of Chem. and Physics, University Park, PA 16802
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Abstract

Angle-resolved photoemission extended fine structure (ARPEFS) was used to determine the structure of c(2×2)P/Fe(100) for the first time. P 1s core-level photoemission data were collected normal to the (100) surface and 45° off-normal along the [011] direction at room temperature. A close analysis of the auto-regressive linear prediction based Fourier transform and multiple-scattering spherical-wave calculations indicate that the P atoms adsorb in the high-coordination four-fold hollow sites. The P atoms bond 1.02 Å above the first layer of Fe atoms and the Fe-P-Fe bond angle is 140.6°. Additionally, it was determined that there is no expansion of the Fe surface. Self-consistent-field Xα scattered wave calculations were performed for the c(2×2)P/Fe(100) and the c(2×2)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 Fe1-Fe2 interlayer spacing is contracted from the bulk value for S/Fe but not for P/Fe.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 437: Symposium DD – Applications of Synchrotron Radiation to III , 1996 , 9
Copyright
Copyright © Materials Research Society 1996

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