English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 49433/84396 (59%)
造訪人次 : 7459077      線上人數 : 87
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/987654321/96165

    題名: Ab Initio Molecular Dynamics Study of Ethylene Adsorption onto Si(001) Surface: Short-time Fourier Transform Analysis of Structural Coordinate Autocorrelation Function
    作者: Li, Yung-Ting;Lin, Jyh Shing
    貢獻者: 淡江大學化學學系
    關鍵詞: ab initio molecular dynamics;ethylene adsorption;Si(001) surface;autocorrelation function;short-time Fourier transform
    日期: 2013-12-05
    上傳時間: 2014-03-05 11:42:51 (UTC+8)
    出版者: Hoboken: Jossey Bass, Ed. & Pub.
    摘要: The reaction dynamics of ethylene adsorption onto the Si(001) surface have been studied by combining density functional theory-based molecular dynamics simulations with molecular adsorption sampling scheme for investigating all kinds of reaction pathways and corresponding populations. Based on the calculated results, three possible reaction pathways—the indirect adsorption, the direct adsorption, and the repelling reaction—have been found. First, the indirect adsorption, in which the ethylene (C2H4(ads)) forms the π-bonded C2H4(ads) with the buckled-down Si atom to adsorb on the Si(001) surface and then turns into the di-σ-bonded C2H4(ads), is the major reaction pathway. The short-time Fourier transform analysis of structural coordinate autocorrelation function is performed to further investigate the evolution of different vibrational modes along this indirect reaction pathway. This analysis illustrates that the Infrared (IR) inactive peak of the C[DOUBLE BOND]C stretching mode of the π-bonded C2H4(ads) shifts to the IR inactive peak of the C[BOND]C stretching mode of di-σ-bonded C2H4(ads), which is in a good agreement with the IR inactive peak of the C[DOUBLE BOND]C stretching mode vanished in the vibrational spectrum at 150 K (Nagao et al., J. Am. Chem. Soc. 2004, 126, 9922). Second, the direct adsorption, in which the di-σ-bonded C2H4(ads) is formed directly with the Si intradimer or the Si interdimer on the Si(001) surface, is the less significant reaction pathway. This reaction pathway leads to the C[BOND]C stretching mode and the C[BOND]H stretching mode of the di-σ-bonded C2H4(ads) appeared in the vibrational spectra at 48 and 150 K, respectively (Nagao et al., J. Am. Chem. Soc. 2004, 126, 9922). Finally, the repelling reaction, in which the C2H4(g) first interacts with the Si dimer and then is repelled by Si atoms, is the least important reaction pathway. Consequently, neither the π-bonded C2H4(ads) nor the di-σ-bonded C2H4(ads) is formed on the Si(001) surface.
    關聯: Journal of computational chemistry 34(31), pp.2697-2705
    DOI: 10.1002/jcc.23434
    顯示於類別:[化學學系暨研究所] 期刊論文


    檔案 描述 大小格式瀏覽次數
    JCC_23434.pdf1384KbAdobe PDF228檢視/開啟



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