【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更多还原

【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.更多还原