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采用密度泛函理论(density functional theory,DFT)方法中的广义梯度近似(generalized gradient approximation,GGA),对H20@C80F60结构稳定性和电子性质进行了计算研究.结构稳定性研究表明:H20@C80F60的反应热为236.73e V,大于H20@C80H60的反应热,同时它具有一个3.57e V的较大能隙,说明H20@C80F60具有良好的稳定性.电子结构分析表明:H20@C80F60的最低未占据轨道主要由H原子贡献,而最高占据轨道主要由C原子和F原子贡献,H20@C80F60得电子能力较H20@C80H60有了显著增强.此外,H20@C80F60与H20@C80H60类似,都为闭壳层结构,所有电子均配对,表现为非磁性.
The structural stability and electronic properties of H20 @ C80F60 have been studied by using the generalized gradient approximation (GGA) method in density functional theory (DFT). The structural stability studies show that H20 @ C80F60 Has a heat of reaction of 236.73e V, which is higher than that of H20 @ C80H60, and has a larger energy gap of 3.57e V. This shows that H20 @ C80F60 has good stability.The electronic structure analysis shows that the lowest H20 @ C80F60 The occupancy orbitals are mainly contributed by H atoms, while the highest occupied orbitals are mainly contributed by C atoms and F atoms, and H20 @ C80F60 has a significantly higher electron capacity than H20 @ C80H60. In addition, H20 @ C80F60 is similar to H20 @ C80H60 Shell structure, all the electrons are paired, showing non-magnetic.