摘要采用密度泛函理论（DFT)中的ub31yp方法，在6-31g基组上优化C80内掺H2的结构，得到了C80内掺H2的稳定构型。最后选择能量最低的结构作为基态构型，并分析出C80内掺H2基态结构的物理化学性能，得到以下结果：86719

(1) 将C80内掺H2纳米管构型进行系统优化，最后得到基态结构，与C80纳米管相比，发现氢原子的介入使碳笼发生了轻微膨胀。

(2) 对C80内掺H2的结构稳定性进行分析，并和C80纳米管相比较，可以得知它的化学、热力学稳定性都降低了，化学活性明显增强。

(3) 通过对NBO进行分析：可以看到，当2p轨道获得电荷时，2s轨道相应的就会失去电荷；C80内掺H2的净电荷不为零，说明电荷转移不但发生在C原子之内，两个C原子之间也有发生；

(4) 在C80内掺H2的在红外光谱分析中，可以看到有好多振动峰，但是最高峰位于1360cm-1处，该处是呼吸振动，而其他振动的振动强度约在400km。mol-1处。拉曼光谱中，波峰处于波数1450cm-1的地方时是最强的，对应着纳米管的伸缩运动；

(5) 通过极化率能分析出C80内掺H2的结构的稳定性没有C80强，C80极化率的各向异性与C80内掺H2相比较低，说明它对外场的各向异性响应更弱，C80的密堆积性比C80内掺H2纳米管的高；

(6) 从能级轨道结论中能够清楚地看到C80内掺H2的纳米管的能隙值高于C80，说明C80内掺H2没有C80团簇的电离能高，而且电子数目容易减少；从LUMO的角度来看，C80团簇的值没有C80内掺H2值高，说明C80团簇电子亲和势比C80内掺H2团簇电子亲和势更强，而电离能偏低，更容易获得电子；

(7) 从芳香性可以看出C80内掺H2和C80纳米管在试探原子Bq位于在空间几何构型的中心(0。000nm)和到垂直距离为0。025nm、0。050nm、0。075nm、0。100nm时都为负值，所以具有芳香性，当考虑NICS绝对值时候，其越大，对应的芳香性就愈强。表中H2@C80的NICS值随垂直距离的增大而对应的绝对值逐渐减小，说明芳香性逐渐减弱。

毕业论文关键词：C80内掺H2；密度泛函理论；物理化学性

Abstract Density functional theory (DFT) in ub31yp method to optimize the structure of the inner H2@C80 on 6-31g basis set to obtain a stable structure within the C80 mixed in H2。 Finally, choose the lowest energy structure as the ground state configuration, and analysis of the inner structure of the ground state of H2@C80 mixed physical and chemical properties, the following results:

(1) Within the doped H2@C80 nanotube configurations for system optimization, and finally get the ground state structure, and compared with the C80 cluster was found involved in the hydrogen atom of the carbon cage slight swelling occurred。

(2) The structural stability of the mixed H2 analyzed within C80 and C80 clusters and comparing, you can learn its chemical, thermodynamic stability have reduced chemical activity was significantly enhanced。

(3) Through the analysis of NBO: it can be seen, when the harvest charge 2p orbital, 2s orbital corresponding charge will be reduced; within H2@C80 That s, p track changing, charge transfer occurs not only in the C atom , there are between C atoms。

(4) Mixed H2 in infrared spectroscopic analysis, you can see a lot of vibration peaks, but the maximum vibration peak in 1300 ~ 1400cm-1 at breathing vibration characteristics are there in the C80, while other basic vibration strength in 400km。mol-1 or so, there was stretching vibration mode。 Raman spectrum, the peak wavenumber 1450cm-1 is located at Chu is the strongest, it can do it with other atoms and telescopic movement。

(5) To the inner H2@C80 magnetic moment is: electronic orbital angular momentum and spin quantum number can determine a separate atomic magnetic moment。 Coulomb force is incompatible with the principle of atomic atoms determines the substance of the long-range magnetic order, not simply said before adding a factor independent atoms。