The Electronic Structure of One-Dimensional (1-D), 2-D, and 3-D Silicon Clusters
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概要
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The electronic structure of one-dimensional (1-D), 2-D, and 3-D silicon clusters have been calculated using the Discrete Variational (DV)-Xα Molecular-Orbital method. The calculated results are discussed with respect to the effect of the size of the cluster on the energy level of molecular orbitals. The energy-gap (E_g) between the highest-occupied molecular orbital (HOMO) and the lowest-unoccupied molecular orbital (LUMO) decreases with the increase of cluster size and the number of dimensions. It is found that including silicon 3d orbitals as basis sets decreases the E_g value. The results also show that the components of silicon 3d orbitals in the unoccupied levels near LUMO are oven 50 per cent. The calculated results predict that the E_g value will be close to the band gap of crystalline silicon when a 3-D cluster contains more than 1000 silicon atoms.
- 社団法人日本物理学会の論文
- 1993-08-15
著者
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ADACHI Hirohiko
Department of materials science and engineering, Kyoto University
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HAYAFUJI Yoshinori
SONY CORPORATION Research Center
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Adachi Hirohiko
Department Of Metallurgy Faculty Of Engineering Kyoto University
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Kimura Hitoshi
Sony Corporation Research Center, Yokohama Technology Center
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Imanaga Syunji
Sony Corporation Research Center, Yokohama Technology Center
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Imanaga S
Sony Corp. Kanagawa Jpn
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Imanaga Syunji
Sony Corporation Frontier Science Laboratories
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Hayafuji Y
Sony Corporation Research Center Yokohama Technology Center
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Adachi Hirohiko
Department Of Chemistry Hyogo University Of Teacher Education
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Kimura Hitoshi
Sony Corporation Research Center Yokohama Technology Center
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