Position of segregated Al atoms and the work function: Experimental low energy electron diffraction intensity analysis and first-principles calculation of the (√3×√3)R30° superlattice phase on the (111) surface of a Cu–9 at. %Al alloy

Yoshitake, M.; Karas, I.; Houfek, J.; Madeswaran, S.; Song, W.; Matolín, V.

doi:doi:10.1116/1.3273533

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Journal of Vacuum Science & Technology A / Volume 28 / Issue 1 / Articles

J. Vac. Sci. Technol. A 28, 152 (2010); http://dx.doi.org/10.1116/1.3273533 (7 pages)

Position of segregated Al atoms and the work function: Experimental low energy electron diffraction intensity analysis and first-principles calculation of the (√3×√3)R30° superlattice phase on the (111) surface of a Cu–9 at. %Al alloy

M. Yoshitake¹, I. Karas², J. Houfek², S. Madeswaran¹, W. Song¹, and V. Matolín²

¹National Institute for Materials Science, 3-13 Sakura, Tsukuba 305-0003, Japan
²National Institute for Materials Science, 3-13 Sakura, Tsukuba 305-0003, Japan and Department of Electronics and Vacuum Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 180 00 Prague 8, Czech Republic

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(Published online 30 December 2009)

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The position of segregated Al atoms in the ordered (√3×√3)R30° superlattice phase on the (111) surface of a Cu–9 at. %Al alloy was precisely determined by tensor low energy electron diffraction (LEED) analysis. Work function values of the superlattice phase, the alloy without Al segregation, and Cu (111) were measured and compared. Both the position of segregated Al atoms and the work function values were computed using first-principles calculations. The conclusion from the tensor LEED analysis that the segregated Al atoms, occupying substitutional positions in bulklike lattice sites within the top layer, were located outward by 6% with respect to the plane of the top layer Cu agreed well with the calculations. The results that the work function of the alloy surface with substitutional Al segregation was very close to that without Al segregation were obtained from both the experiments and the calculations. The effect of segregation of atoms and the position of segregants on the work function value was also discussed.

ACKNOWLEDGMENTS

The authors gratefully acknowledge the help of Dr. Kevin C. Prince both in useful comments and English corrections. One of the authors (M.Y) greatly appreciates the help of AdvanceSoft Corp. in running PHASE VER.5.0.

Article Outline

INTRODUCTION
METHODS
1. I-V LEED
2. Work function measurements
3. First-principles calculations
RESULTS AND DISCUSSIONS
1. Position of segregated Al atoms
2. Work function
3. Comparison between adsorption and segregation
CONCLUSION

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KEYWORDS and PACS

Keywords

ab initio calculations, aluminium alloys, copper alloys, low energy electron diffraction, metallic superlattices, surface segregation, work function, Cu alloy, Al segregation, single crystal

PACS

68.35.Dv

Composition, segregation; defects and impurities
68.65.Cd

Superlattices
61.05.jh

Low-energy electron diffraction (LEED) and reflection high-energy electron diffraction (RHEED)
73.30.+y

Surface double layers, Schottky barriers, and work functions
65.40.gh

Work functions

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History

Received 16 September 2009
Accepted 16 November 2009
Published online 30 December 2009

Digital Object Identifier

http://dx.doi.org/10.1116/1.3273533

PUBLICATION DATA

ISSN

0734-2101 (print)

1520-8559 (online)

Publisher

American Vacuum Society

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