Hartree-Fock-Slater Model Cluster Calculations. : I. Transition Metal Surface Clusters
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概要
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Self-consistent Hartree-Fock-Slater model cluster calculations are made in order to investigate the electronic structure of transition metal surfaces. Orbital energies and results of Mulliken's population analysis are presented for Ni_5, Ni_9, Pd_9, Pd_<19> and W_9 clusters. The level structures of the clusters are given by density-of-states(DOS) curves. Total DOS's for Ni_9, Pd_9 and W_9 clusters are very similar to UPS spectra of the corresponding metals. The largest cluster of the Pd_<19> is found to have certain bulk properties in comparison with the bulk band, and is also in fine agreement with UPS spectra. Electron charge transfer among the constituent atoms of the cluster, and surface states of these metals are also discussed.
- 社団法人応用物理学会の論文
- 1977-07-05
著者
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ADACHI Hirohiko
Department of materials science and engineering, Kyoto University
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TANABE Tetsuo
Department of Energy Engineering and Science, Graduate School of Engineering, Nagoya University
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Tanabe Tetsuo
Department Of Nuclear Engineering Osaka University
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Tanabe Tetsuo
Department Of Advanced Energy Engineering Science Interdisciplinary Graduate School Of Engineering S
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IMOTO Shosuke
Department of Nuclear Engineering, Osaka University
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Imoto Shosuke
Department Of Nuclear Engineering Osaka University
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Imoto Shosuke
Department Of Nuclear Engineering Faculty Of Engineering
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Adachi Hirohiko
Department Of Chemistry Hyogo University Of Teacher Education
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