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伊利石1M 多型结构模型的构建及XRD 模拟

DOI: 10.14062/j.issn.0454-5648.2015.08.20

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Abstract:

基于伊利石的通用晶体化学式K1.43(Si6.90,Al1.10)(Fe0.40,Al3.27,Mg0.33)O20(OH)4,在MS软件下分别构建了1M-tv(顺式)和1M-cv(反式)的晶体结构,并运用UFF分子力场进行结构优化得到两种最优构型。对优化前后的构型进行X射线衍射模拟,并与实验值和文献中的理论值进行对比,结果发现有很好的一致性,这说明所构建的伊利石1M的两种晶体结构具有合理性。

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