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    題名: Density functional study of structural and electronic properties of silane adsorbed Si(100) surface
    作者: 林志興;Lin, Jyh-shing;Chen, Cheng-ji;Lee, Ming-hsien;Lee, Kuo-hwa;Kuo, Yu-tzu
    貢獻者: 淡江大學化學學系
    關鍵詞: Density functional theory;Pseudopotential;Chemical vapor deposition;Silane;Si(100) surface;Density of state
    日期: 2000-01-01
    上傳時間: 2011-10-15 23:16:11 (UTC+8)
    摘要: Ab initio total energy calculations based on a norm-conserving optimized pseudopotential and density functional theory with a generalized gradient approximation (GGA) have been used to study the structures and energetics in connection with Si(100) surface and the silane (SiH4) adsorbed Si(100) surface. The electronic properties, i.e. layer-resolved density of state and atomic-resolved density of state, of Si(100)-(2×2) surface and Si(100)-(2×2) (SiH3:H) surface have been calculated. The surface electronic states arising from the buckled SiSi dimer are characterized to illustrate the bonding nature of Si(100)-(2×2) and Si(100)-(2×2) (SiH3:H).
    關聯: Journal of Molecular Structure : Theochem496, pp.163-174
    DOI: 10.1016/S0166-1280(99)00179-7
    顯示於類別:[化學學系暨研究所] 期刊論文

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