English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 51296/86402 (59%)
造訪人次 : 8156669      線上人數 : 145
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/987654321/61554


    題名: Density functional study of the effect of SiH4/GeH4 and Si(001)/Ge(001) on gas-surface reactivity during Initial dissociative adsorption
    作者: Lin, Jyh-Shing;Lee, Lien-Feng;Chou, Wien-Chi;Lin, Jyh-Shing
    貢獻者: 淡江大學化學學系
    關鍵詞: Silane;Germane;Silicon surface;Germanium surface;Ultrasoft Pseudopotential;Density functional theory.
    日期: 2003-06-01
    上傳時間: 2013-07-11 11:29:51 (UTC+8)
    出版者: 臺北市:中國化學學會
    摘要: Ultrasoft pseudopotential total energy calculation based on density functional theory (DFT) with generalized gradient approximation (GGA) has been used to investigate 1) the energetic profile for the initial dissociative adsorption of XH4 (X = Si and Ge) onto Si(001) and Ge(001) surfaces to evaluate their gas-surface reactivity in comparison with relevant measured gas-surface reactivity using supersonic molecular beam techniques, and 2) the effect of different gaseous molecular precursors, i.e. XH4 (X = Si and Ge), and different surfaces, i.e. Si(001) and Ge(001), on their gas-surface reactivity during initial dissociative adsorption. Our evaluated gas-surface reactivity for GeH4 is approximately a factor of 18.45 better than that for SiH4 on Si(001)-(2’2) surface. This calculated result is about three to four times higher than observed gas-surface reactivity (as much as a factor of 5 depending on the incident kinetic energy) derived from measured gas-surface reactivity using supersonic molecular beam techniques. We believe that the better evaluated gas-surface reactivity for GeH4 than SiH4 is due to 1) the forming of a stronger bond of Si-H between H within GeH4 and buckled-down Si atom on the Si(001)-(2’2) surface and 2) the smaller distortion of Ge-H bond within GeH4 at the transition state. Additionally, our evaluated gas-surface reactivity for SiH4 on Si(001)-(2’2) surface is approximately a factor of 21.69 better than SiH4 on Ge(001)-(2’2) surface. This calculated result is about two times higher than observed gas-surface reactivity. We attributed this better evaluated gas-surface reactivity for SiH4 on Si(001)-(2’2) surface to 1) the smaller distortion of Si-H bond within SiH4 and 2) the nature of weaker bond of Ge-H between H within SiH4 and buckled-down Ge atom on Ge(001)-(2’2) surface in comparison with that of stronger bond of Si-H between H within SiH4 and buckled-down Si atom on Si(001)-(2’2) surface even though there is the slightly shorter bond length of Ge-H between H within SiH4 and buckled-down Ge atom on Ge(001)-(2’2) surface at the transition state.
    關聯: Journal of the Chinese Chemical Society=中國化學會會誌 50(3B), pp.611-620
    DOI: 10.1002/jccs.200300089
    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
    0009-4536_50(3B)p611-620.pdf410KbAdobe PDF338檢視/開啟
    index.html0KbHTML115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