English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 63184/95884 (66%)
造訪人次 : 4554375      線上人數 : 278
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: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/72622


    題名: Ab initio total energy study of brucite, diaspore and hypothetical hydrous wadsleyite
    作者: Winkler, B.;Milman, V.;Hennion, B.;Payne, M.C.;李明憲;Lee, M.H.;Lin, J.S.
    貢獻者: 淡江大學物理學系
    日期: 1995-01-01
    上傳時間: 2011-10-24 10:42:50 (UTC+8)
    摘要: Ab initio total energy calculations based on the local density approximation (LDA) and the generalised gradient approximation (GGA) of density functional theory have been performed for brucite, Mg(OH)2, diaspore, AlOOH and hypothetical hydrous wadsleyite, Mg7Si4O14(OH)2. The use of a general gradient approximation (GGA) is essential to obtain a good agreement (≈ 1%) of the calculated lattice parameters to diffraction data. The calculated fractional coordinates of brucite and diaspore are in good agreement (≈ 1.5%) with experimental data. The angle of the non-linear hydrogen bond in diaspore is reproduced well, and the calculated Raman active OH stretching frequency in brucite is in very good agreement with spectroscopic data. There are no significant differences between the calculated fractional coordinates and the second derivative of the energy when GGA is used instead of standard LDA. It is concluded that the description of the static and the dynamic behavior of the OH groups in these hydroxides is very good. It is therefore inferred that the parameter free model is predictive and it has been used to evaluate a hypothetical structure of hydrous wadsleyite. The model reproduces the unusual Si-O bond length of 1.7 Å, observed in β-Mg2SiO4. It predicts an O-H distance of 0.97 Å, which is significantly shorter than the distance obtained from earlier model calculations.
    關聯: Physics and chemisty of minerals 22(7), pp.461-467
    DOI: 10.1007/BF00200324
    顯示於類別:[物理學系暨研究所] 期刊論文

    文件中的檔案:

    檔案 大小格式瀏覽次數
    index.html0KbHTML145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