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The temperature-dependent phase behavior of the reconstructed Au(100) surface is studied using molecular-dynamics simulation based on a well tested many-body force scheme. We present the first theoretical description of the three distinct surface structural phases identified by recent x-ray-scattering measurements. Our calculation predicts critical temperatures of the rotational and surface-disordering transitions in good agreement with experimental results, and sheds light on the nature of these phases.
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Xiaoqian Wang (1991) studied this question.
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