Study of a Computational-Time-Saving Scheme for Quantitative Leed Analysis by the Matrix Inversion Method

Y. Y. Sun (), A. T. S. Wee and A. C. H. Huan
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Y. Y. Sun: Department of Physics, National University of Singapore, Kent Ridge, Singapore 119260, Singapore
A. T. S. Wee: Department of Physics, National University of Singapore, Kent Ridge, Singapore 119260, Singapore
A. C. H. Huan: Department of Physics, National University of Singapore, Kent Ridge, Singapore 119260, Singapore

Surface Review and Letters (SRL), 2003, vol. 10, issue 02n03, 493-497

Abstract: A computational-time-saving scheme for quantitative LEED analysis by the matrix inversion method was studied. Two computational-time-critical parameters, the number of atomic layers(Nl)in the surface slab and the number of ion-core scattering phase shifts(lmax), were tested for energy dependence. Our study on a Cu(210) surface shows that no dependence ofNlon the incident energy exists in the energy range of LEED (50–400 eV), i.e. using energy-dependentNlis not feasible. The effect of slab thickness reduction on the precision of the Pendry R-factor based best-fit structure search was then studied. This study provides a guide to the selection of surface slab thickness in quantitative LEED analysis by the matrix inversion method. Also, we show that using an energy-dependentlmaxcan save nearly half of the overall computational time for obtaining a set of I–V curves by the matrix inversion method.

Date: 2003
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DOI: 10.1142/S0218625X03005177

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