Molecular Orbital Calculations of Adsorption of CO on Ni and Cu Metal Clusters

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概要

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• Adsorption of CO on Ni-and Cu-metal clusters is examined within the framework of the extended Huckel molecular orbital theory. The downward shifts of the CO 5σ level, which arise from the bonding interaction between the CO 5σ and the lowest levels of the 4s4p bands of metals, are similar for both metals. The adsorption energies are larger on Ni than on Cu because of the difference of the interactions between the CO π^* and the metal 3d bands. The present results are in qualitatively agreement with the experiments.

• 社団法人応用物理学会の論文
• 1977-12-05

著者

• Itoh Hiroyuki

  Research Division Komatsu Ltd.

• Itoh Hiroyuki

  Research Institute For Catalysis Hokkaido University:(present Address) Materials Research Laboratory

関連論文

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• Molecular Orbital Calculations of Adsorption of CO on Ni and Cu Metal Clusters
• Molecular Orbital Studies of Hydrogen Adsorption on Ni and Cu Surfaces

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