Theory of Electronic Structure of the Polar ZnO Surface by the Cluster Models
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概要
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The electronic structures or polar zno srufaces are investigated b7 the use orthe DV-Xa cluster calculations. The compensating charge of about 1Sx2S% ofinner ionic charge is found to be induced on the polar surface of the cluster. Theelectronic origin of the charge compensation is discussed in detail. Drastic reduc-tion of the tonic charge is revealed on the corner of the clusters, which is causedby the crossing of the surface level with the Fermi energy. Chemisorptions of oxygenand hydrogen on the Zn0 polar surface are also studied by the cluster model.
- 社団法人日本物理学会の論文
- 1981-09-15
著者
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Adachi Hirohiko
Hyogo University Of Teacher Education
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Miyazaki Eizo
Department Of Chemistry Tokyo Institute Of Technology
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Tsukada Masaru
Institute For Molecular Sciencce
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ADASHI Hirohiko
Hyogo University of Teacher Education
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