摘要本次采用密度泛函理论（DFT）中的B3LYP方法和6-3 1G(d)基组计算优化Hn@C30得到稳定构型，然后选择能量最低的构型作为基态构型，并计算它们的物理化学性质。分别为C30-1；C30H4-3(out)；C30H8-2(out)；C30H6-4(out)；C30H12-1(in)。主要研究内容概括如下：86715

（1）通过优化Hn@C30的几何构型，得到Hn@C30的基态构型，确定它的对称性。与C30相比，氢原子的介入使得碳笼发生了轻微膨胀。

（2）通过分析结构稳定性，可知Hn@C30比C30的化学稳定性和热力学稳定性弱，化学活性增强。

（3）通过自然键轨道（NBO）的分析表明了：C原子的NBO电荷主要集中分布在2p轨道，且在C原子内部和C原子之间均有杂化现象。

（4）通过对Hn@C30的振动光谱分析，普遍在频率为3500cm-1左右出现峰值。红外光谱图中有多个较强的振动峰。最强峰值表明该原子是连接碳笼的其他原子做伸缩运动。

（5）磁性分析：C30H6的磁矩为4，其他基态结构为0。

（6）极化率分析：Hn@C30的稳定性比C30弱些 ，离域效应较大一些。

（7）NICS分析：通过对Hn@C30的NICS分析发现，Hn@C30普遍具有芳香性，其中C30H6具有多重芳香性。

毕业论文 关键词： H2@C30；物理化学性质；密度泛函理论

Abstract   The geometric structures of Hn@C30 clusters are all optimized systematically by the method of B3LYP on 6-31g basis set, and the stable structures are obtained。 And the physical and chemical properties of the ground state structures are investigated。 They are C30-1；C30H4-3(out)；C30H8-2(out)；C30H6-4(out)；C30H12-1(in)。The research contents and results are as follows:

  (1) The geometric structures of Hn@C30 clusters are optimized and we obtains the stable structures of Hn@C30 and its symmetry。 Compared with C30 molecules,it occurres that carbon cage with hydrogen atom involved in slight swells。

  (2) By analyzing the structural stability, chemical stability seen Hn@C30 than C30 and thermodynamic stability of weak chemical activity increased。

  (3) By analyzing the natural bond orbital (NBO) indicates:NBO charge C atoms mainly concentrated in orbit 2p, s, p orbital hybridization occurs not only in the C atom inside, while in C there is also the phenomenon of hybrid between atoms。

  (4) By Hn@C30’s vibrational spectroscopy, the peak shows generally at a frequency of about 3500cm-1。 Infrared spectra have many strong vibration peaks。 The strongest peak indicates that the carbon atom is connected to other atoms cage doing stretching exercise。

  (5) Magnetic Analysis: C30H6’s magnetic moment is 4, other state structures are zero。

  (6) The polarization ratio analysis: the stability of the electronic structure of Hn@C30 trimer is weaker than C30, Hn@C30 trimer have large number of delocalization。

  (7) NICS analysis: by the NICS analysis of Hn@C30, Hn@C30 are generally aromatic,of which C30H6 is multiple aromatic。

Keywords: Hn@C30; physical and chemical properties; density functional theory

目录

第一章 绪论 1

1。1 团簇物理简介 1

1。1。1 团簇的基本概念 1

1。1。2 团簇研究的主要内容 1

1。1。3 团簇研究的意义 2

1。2 小富勒烯的研究进展 2

1。3 本论文研究内容和意义 3

1。3。1 本论文的研究内容 3

1。3。2 本论文的研究意义