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Surface structure determination by a one-stop search method for the deepest minimum

Z. X. Yu and S. Y. Tong
Phys. Rev. B 71, 161404(R) – Published 26 April 2005

Abstract

We report results of a one-stop automated search method for the deepest minimum in surface structure determination. Starting from known chemical bond lengths, the deepest minimization frozen low-energy electron diffraction (LEED) method locates the deepest minimum in a single run without any human intervention. This is achieved by using an approximation method, the frozen LEED, which has a radius of convergence of over 0.8Å, together with a simulated annealing algorithm that hops out of local minima until a deepest minimum is found. Demonstrations are presented using simulated and experimental results.

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  • Received 15 March 2005

DOI:https://doi.org/10.1103/PhysRevB.71.161404

©2005 American Physical Society

Authors & Affiliations

Z. X. Yu1 and S. Y. Tong2,*

  • 1Department of Physics, Zhongshan University, Guangzhou 510275, China
  • 2Department of Physics and Materials, City University of Hong Kong, Hong Kong

  • *Corresponding author: Electronic address: apdtong@cityu.edu.hk

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Vol. 71, Iss. 16 — 15 April 2005

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