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3 on the flat and stepped Co(0001). Different surface Monkhorst Pack meshes of k-point sampling in the surface Brillouin zone were used for the p(2×2) and p(4×2) unit cells. The results are listed in the table below. As can be seen, the chemisorption energy differences using these different k-point samplings are small. In this work, we reported results using the k-point samplings of (5×5×1) for p(2×2) unit cells and (2×5×1) for p(4×2) unit cells (stepped surfaces), respectively.
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note
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3 on the flat and stepped Co(0001). In the calculations, the top two layers of the metal atoms on both flat and stepped surfaces were relaxed, as well as the adsorbates. The TSs geometries from surface relaxed systems are almost identical to those of unrelaxed systems. The chemisorption energies and the barriers are listed in the table below. As can be seen, the differences of chemisorption energies and barriers between surface relaxed and unrelaxed systems are very small. In addition, the surface relaxation effect has been tested for other systems in our group and it has been found that it is indeed small [Refs. 34 (a), 38].
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