高岭石结构的量化计算研究

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户：zdjige

【摘要】

：

高岭石广泛应用于化工填料和吸附材料等领域,是重要的非金属矿产物质.材料本身固有的原子电子结构决定了其宏观性能.本文首先在CASTEP中建立高岭石晶体结构.然后在500eV截断能和GGA-PW91交换关联函数下进行计算.结果表明:高岭石是一种绝缘体,其价带主要有O的sp态电子决定,导带主要有Si和Al的sp态电子和H的s态电子决定.高岭石中的Si-O和Al-O键,既有离子键又有共价键.为进一步分析高

【作者】

：

李文静周俊杰张成强周会品

【机构】

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郑州大学化工与能源学院河南郑州 450001 中国地质科学院郑州矿产综合利用研究所河南郑

【出处】

：

第十二届全国量子化学会议

【发表日期】

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2014年1期

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高岭石结构的量化计算研究

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