Semiempirical Band Calculation of Pd-Adsorbed SnO_2 Surface
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概要
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The electronic structure of a Pd-adsorbed SnO_2 (001) surface is calculated using a semiempirical tight-binding method. When a Pd atom bridges two oxygen atoms on the SnO_2 (001) surface, bonding and antibonding states arising from the admixture of Pd 4d and O 2p orbitals are formed around -15 eV and -8.35 eV. The energy levels of these bonding and antibonding states are overlapped with those of the valence and conduction bands. Nonbonding states originating from Pd 4d are calculated to be -9.2 eV and are located near the bottom of the conduction band of SnO_2. The Fermi level of -8.37 eV is pinned at the nonbonding states with a large state density. When two Pd atoms are bound to two oxygen atoms on SnO_2 (001), Pd-related states exhibit a bandlike character in spite of less than one monolayer coverage.
- 社団法人応用物理学会の論文
- 1999-09-15
著者
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Matsushima Shigenori
Department Of Applied Chemistry Ehime University
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KOHYAMA Masanori
Department of Material Physics, Osaka National Research Institute, AIST
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KOBAYASHI Kenkichiro
Department of Materials Science, Shizuoka University
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Kohyama Masanori
Department Of Material Physics Osaka National Research Institute
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Kobayashi Kenkichiro
Department Of Applied Chemistry Faculty Of Engineering Ehime University
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