English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 57517/91034 (63%)
造訪人次 : 13444125      線上人數 : 371
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
搜尋範圍 查詢小技巧:
  • 您可在西文檢索詞彙前後加上"雙引號",以獲取較精準的檢索結果
  • 若欲以作者姓名搜尋,建議至進階搜尋限定作者欄位,可獲得較完整資料
  • 進階搜尋
    請使用永久網址來引用或連結此文件: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/24913


    題名: Density functional study of gas–surface reactivity: GeH4 dissociative adsorption onto semiconductor surfaces
    作者: 林志興;Lin, Jyh-shing;Chou, Wien-chi
    貢獻者: 淡江大學化學學系
    關鍵詞: Germane;Si(001) and Ge(001) surfaces;Ultrasoft pseudopotential;Density functional theory
    日期: 2003-09-18
    上傳時間: 2009-12-01
    出版者: Elsevier
    摘要: Ultrasoft pseudopotential total energy calculation based on density functional theory (DFT) with generalized gradient approximation (GGA) have been used to investigate (1) the possible energy pathway for direct dissociative adsorption of GeH4 onto both Si(001) and Ge(001) surfaces to evaluate their gas–surface reactivity in comparison with measured gas–surface reactivity using supersonic molecular beam techniques and (2) the coupling of internal distortion of GeH4 with SiSi dimer distortion on Si(001) and GeGe dimer distortion on Ge(001) surfaces, respectively, at their transition states to understand how experimental variables such as incident kinetic energy of GeH4 and substrate temperature govern their gas–surface reactivity. Firstly, our calculated transition state structures strongly indicate the gas–surface reactivity for direct dissociative adsorption of GeH4 onto both Si(001)-(2×2) and Ge(001)-(2×2) surfaces increases with both incident kinetic energy and substrate temperature. But the increase of gas–surface reactivity with increasing substrate temperature, i.e. inducing thermal vibration, is not as significant as that with increasing incident kinetic energy of GeH4, i.e. inducing bond-breaking distortion. Secondly, our evaluated gas–surface reactivity for direct dissociative adsorption of GeH4 onto Si(001) is approximately a factor of 6 better than that onto Ge(001). This calculated result is in reasonable agreement with its counterpart (approximately a factor of between 10 and 2 depending on the incident kinetic energy) derived from measured gas–surface reactivity using supersonic molecular beam techniques. Finally, we attribute this higher evaluated gas–surface reactivity for the direct dissociative adsorption of GeH4 onto Si(001) surface in comparison with that onto Ge(001) surface to (1) the less energy conversion from incident kinetic energy of GeH4 to the energy of internal distortion of GeH4 at the transition state and (2) the more populated vibrational levels of SiSi dimer on Si(001) surface than that of GeGe dimer on Ge(001) surface provided by the same substrate temperature to reach their transition states.
    關聯: Journal of Molecular Structure : Theochem 635(1-3), pp.115-124
    DOI: 10.1016/S0166-1280(03)00406-8
    顯示於類別:[化學學系暨研究所] 期刊論文

    文件中的檔案:

    檔案 描述 大小格式瀏覽次數
    0KbUnknown260檢視/開啟
    index.html0KbHTML87檢視/開啟

    在機構典藏中所有的資料項目都受到原著作權保護.

    TAIR相關文章

    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - 回饋