| 李平.固体结合方式的电荷分布辨识[J].安徽建筑大学学报,2018,26(6):92-94 |
| 固体结合方式的电荷分布辨识 |
| The Identification of the Binding Manner of Solids from Charge Distribution |
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| DOI：10.11921/j.issn.2095-8382.20180617 |
| 中文关键词: 化学键 电荷密度 电荷密度差 |
| 英文关键词: chemical bonds charge density charge density difference |
| 基金项目:安徽省自然科学基金(1308085QA05)；安徽建筑大学博士启动基金(2017QD19) |
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| 中文摘要: |
| 固体材料的物理和化学性质与其结合方式密切相关，因此研究固体结合是研究材料性质的基础。用第一性原理方法计算了氯化钠、金刚石和锂晶体的电荷密度和电荷密度差，并以此为基础分析了实际材料中离子结合、共价结合和金属结合的电荷分布特征，介绍了依据电荷密度图和电荷密度差图判断固体结合方式的方法。 |
| 英文摘要: |
| The chemical and physical nature of solids are closely related to their binding manner，thus the study of the binding manner is the base to study the materials properties. The charge density and the charge-density difference of Na- Cl，diamond and lithium crystals are calculated using a first-principles method，based on which the ionic binding，the covalent binding and metal binding are analyzed， and the method to identify the binding manner of solids through charge density and charge-density difference maps is discussed. |
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