| 高岭石电子结构计算及键络分析 |
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| 引用本文： | 张伟,张寿庭,王彦春,刘伟东. 高岭石电子结构计算及键络分析[J]. 材料导报, 2009, 23(2) |
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| 作者姓名： | 张伟 张寿庭 王彦春 刘伟东 |
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| 作者单位： | 中国地质大学地质过程与矿产资源国家重点实验室和地下信息探测技术与仪器教育部重点实验室,北京,100083;辽宁工业大学材料与化学工程学院,锦州,121001 |
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| 基金项目： | 地质过程与矿产资源国家重点实验室基金，国家地质调查局项目，教育部高等学校博士学科点专项科研基金，教育部科学技术研究重点项目 |
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| 摘 要： | 基于"固体与分子经验电子理论(EET)"计算了高岭石的价电子结构,分析了相的空间键络分布,指出了存在的薄弱环节.硅氧四面体中最强键nA=1.37457和次强键nB=1.45692构成了坚固的网状结构;相对而言,铝氧八面体的键合较弱,键强分别为nC=0.38433、nD=0.39188;弱键集中于八面体与四面体的一侧连接上,造成了OI-OⅢ层间键合强度最弱,易于拆散.
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| 关 键 词： | 高岭石 价电子结构 键络结构 |
Bond Network Analysis and Calculation of Valence Electron Structure of Kaolinite |
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| ZHANG Wei,ZHANG Shouting,WANG Yanchun,LIU Weidong. Bond Network Analysis and Calculation of Valence Electron Structure of Kaolinite[J]. Materials Review, 2009, 23(2) |
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| Authors: | ZHANG Wei ZHANG Shouting WANG Yanchun LIU Weidong |
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| Affiliation: | 1 State Key Laboratory of Geological Processes and Mineral Resources;Key Laboratory of Underground Information Detection Technique and Instrument of Ministry of Education;China University of Geosciences;Beijing 100083;2 Department of Materialsand Chemical Engineering;Liaoning Institute of Technology;Jinzhou 121001 |
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| Abstract: | The valence electron structure and the space distribution of bond of kaolinite are calculated,and the weak links of the whole bond network are pointed out based on the empirical electron theory of solids and molecules(EET).The strongest bond(nA=1.37457) and the second strongest(nB=1.45692) in silicon-oxygen tetrahedron constitute a solid network structure.Relatively speaking,in aluminum-oxygen octahedron the bonds of(nC=0.38433) and(nD=0.39188) are weak.Weaker bonds focus on the octahedron connected to the ... |
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| Keywords: | kaolinite valence electron structure bond network structure |
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