Dataset for the article "Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces"
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资源简介：
Results of optimized geomitries, energy, magnetic moments, vibrational frequencies, etc. from density functional theory calculations of Cu(100) and Cu(111) surfaces with one surface atom replaced by a 3d or 4d transition metal and up to 4 CO molecules adsorbed to the same single transition metal.
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Zenodo创建时间：
2025-06-20
