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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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References

1 Woodruff, D.P., Norman, D., Holland, B.W., Smith, N.V., et al., Phys. Rev. Lett. 41, 1130(1978).Google Scholar
2 Barton, J.J., Bahr, C.C., Robey, S.W., Hussain, Z., Umbach, E. and Shirley, D.A., Phys. Rev. B 34, 3807(1986).Google Scholar
3 Robey, S.W., Barton, J.J., Bahr, C.C., Liu, G. and Shirley, D.A., Phys. Rev. B 35, 1108(1987).Google Scholar
4 Zhang, X.S., Terminello, L.J., Kim, S., Huang, Z.Q., Wittenau, A.E. Schach von and Shirley, D.A., J. Chem. Phys. 89, 6538(1988).Google Scholar
5 Huang, Z.Q., Hussain, Z., Huff, W.T., Moler, E.J. and Shirley, D.A., Phys. Rev. B 48, 1696(1993).Google Scholar
6 Barton, J.J., Bahr, C.C., Hussain, Z., Robey, S.W., Tobin, J.G., Klebanoff, L.E. and Shirley, D.A., Phys. Rev. Lett. 51, 272(1983).Google Scholar
7 Barton, J.J., Hussain, Z. and Shirley, D.A., Phys. Rev. B 35, 933(1987).Google Scholar
8 Slater, J.C., Phys. Rev. 81, 385(1951).Google Scholar
9 Johnson, K.H., J. Chem. Phys. 45, 3085(1966).Google Scholar
10 Johnson, K.H., Adv. Quantum Chem. 7, 143(1972).Google Scholar
11 Barton, J.J., Ph.D. Thesis, The University of California, Berkeley, LBL-19215(1985).Google Scholar
12 Barton, J.J., Robey, S.W. and Shirley, D.A., Phys. Rev. B 34, 778(1986).Google Scholar
13 Legg, K.O., Jona, F., Jepsen, D.W. and Marcus, P.M., Surf. Sci. 66, 25(1977).Google Scholar
14 DiDio, R.A., Plummer, E.W. and Graham, W.R., J. Vac. Sci. Technol. A2, 983(1984).Google Scholar
15 Chen, Y., Wu, H. and Shirley, D.A., MSSW Code - Unpublished, (1995).Google Scholar
16 Rehr, J. J. and Albers, R.C., Phys. Rev. B 41, 8139(1990).Google Scholar
17 Biagini, M., Phys. Rev. B 48, 2974(1993).Google Scholar
18 Sagurton, M., Bullock, E.L. and Fadley, C.S., Surf. Sci. 182, 287(1987).Google Scholar
19 Allen, R.E., Alldredge, G.P. and Wette, F.W. de, J. Chem. Phys. 54, 2605(1971).Google Scholar
20 Moruzzi, V.L., Janak, J.F. and Williams, A.R., Calculated Electronic Properties of Metals, (Pergamon Press, Inc., New York, 1978).Google Scholar
21 Tanuma, S., Powell, C.J. and Penn, D.R., Surf. Interface Anal. 20, 77(1993).Google Scholar
22 Press, W.H., Teukolsky, S.A., Vetterling, W.T. and Flannery, B.P., Numerical Recipes in Fortran: The Art of Scientific Computing, 2 ed., (University Press, Cambridge, 1992).Google Scholar
23 Cook, M. and Karplus, M., J. Chem. Phys. 72, 7(1980).Google Scholar
24 Case, D.A., Cook, M. and Karplus, M., J. Chem. Phys. 73, 3294(1980).Google Scholar
25 Eberhart, M. E., Johnson, K. H. and Adler, D., Phys. Rev. B 26, 3138(1982).Google Scholar
26 Chao, J.S.-Y. and Jordan, K.D.. J. Phys. Chem. 91, 5578(1987).Google Scholar
27 Cook, M. and White, C.T., Phys. Rev. B 38, 9674(1988).Google Scholar
28 Adachi, H. and Takano, M., J. Solid State Chem. 93, 556(1991).Google Scholar
29 Norman, Jr. J.G., Mol. Phys. 31, 1191(1976).Google Scholar
30 Schwarz, K., Phys. Rev. B 5, 2466(1972).Google Scholar