金刚石的晶体结构与表面化学稳定性的关系研究

基金项目:

国家自然科学基金资助项目(40172017)

详细信息

Study on Relationship between Crystal Structure and Its Surface Chemical Stability of Diamond

1. Faculty of Earth Sciences, China University of Geosciences, Wuhan 430074, China;
2. The Centre for Materials Research and Analysis, Wuhan University of Technology, Wuhan 430070, China;
3. Chow Tai Fook Jewellery Co. Ltd., Shenzhen 518081, China

摘要: 用量子化学密度泛函理论中的B3LYP方法，采用 6 311+G基组对金刚石的表面化学稳定性进行研究。通过对金刚石表面原子的分子轨道布居和轨道能量等进行计算以及对金刚石晶体结构上不同表面的相关性质进行分析，说明金刚石的表面结构与金刚石的颜色、解理、硬度等存在密切的关系
- 金刚石 /
- 密度泛函理论 /
- 量子化学 /
- 晶体结构 /
- 稳定性
Abstract: The surface chemical stability of diamond is investigated based on the density functional theories of quantum chemistry, by using B3LYP with the 6-311+G basis set. The molecular orbital populations and energies of the atoms on the diamond surfaces are calculated. The results show that colour, cleavage and hardness of diamond are depended closely on the surface structure.
- diamond /
- density functional theory /
- quantum chemistry /
- crystal structure /
- stability

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