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摘要采用密度泛函理论 （简称DFT)中的杂化密度泛函方法研究了C50纳米管并且对其进行了结构上的优化；得到了 C50纳米管的基态的构型，并对其稳定性，电子性质以及光谱进行了计算分析；此外还就C50纳米管的储氢性能进行计算和优化。本文的主要研究内容如下：(1) 对 C50纳米管进行结构优化； 对 C50纳米管的储氢性能进行计算和优化；构造 C50的不同构型并进行结构优化，然后对优化后的这几种结构的频率和能量进行相应的分析， 从而得到了这几种结构对应的基态构型，并且确定了 C50纳米管的基态结构是具有对称性的。(2)在 C50纳米管基态构型基础上，对其及其它相应构型整理分析。(3)对基态构型的能隙、平均结合能、反应热作了分析。能隙为：0.03380ev。平均结合能为：0.29662ev,反应热为：-0.29662ev。(4)在基态构型基础上，分析了 C50纳米管的电子性能。通过使用自然键轨道(简称 NBO)的方法分析了 C50纳米管的基态结构的电荷分布特性和部分的成键性质， 在分析中， 能够发现 C50纳米管的电荷转移，也就是所谓的 s、p 轨道杂化，不仅仅是发生在 C原子的内部区域，而且在其 C原子之间同样的也出现了杂化的现象。(5)计算了分子的红外光谱及拉曼光谱并作出了分析。C50纳米管的红外光谱图中，最强的振动峰位于波数为 415.38cm-1处，拉曼光谱中活性最强的峰位于波数 1228.96cm-1处。58976
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毕业论文关键词：C50纳米管；密度泛函理论；结构与稳定性；电子性质
natural electron configuration by the NBO method we can learn that theorbit hybridization phenomenon happens not only in the interior of Catoms as for C50 nanotubes but also among the C atoms.(5)Also, we can learn that IR spectrum and Raman spectrum of C50nanotubes and its polymers has been calculated. In the picture of IRspectrum, the strongest vibration peak located in 415.38cm-1.In thepicture of Raman spectrum, the strongest vibration peak located in1228.96cm-1.Key words: DFT; C50 nanotubes; structure and stability; electronicproperty.Abstract As you can see, in this article, we use density functional theory(DFT) to study C50 nanotubes structural optimization, calculation andoptimization of C50 nanotubes for hydrogen storage performance, and C50construction of a different configuration, and optimization calculation.Meanwhile, the stable calculation and analysis of the electronic propertiesand spectra of C50 nanotubes had be finished. We also studied thechemical and physical properties of the state structures of them. And wealso identified the ground state configurations and calculated theelectronic properties of them on the basis of it. The research contents andresults are as follows:(1)First, we do research about the geometry optimization, and then westart to do the energy and frequency analysis of the optimized geometryand then we get the ground state configuration .It can be seen that it hassymmetry.(2)What’s more, on the basis of the ground-state configuration, wecontinue do some structure analysis of C50 nanotubes.(3)Furthermore, we do the analysis of energy gap for the ground-stateconfiguration, and the average binding energy and reaction heat for thegroud-state configuration. Eg is 0.03380ev ,Eb is 0.29662ev,ΔE is-0.29662ev.(4)There is no doubt that from the analysis of charge distribution
目录
第一章 绪论1
1.1 团簇简介.1
1.2 C纳米管的概念及意义.IX
1.3 自然键轨道..5
1.4 拉曼光谱.5
第二章 理论基础和计算方法. 6
2.1 量子化学..6
2.2 Gaussian09 程序...IX
2.3 密度泛函理论（DFT)....7
第三章 C50纳米管的结构特性研究...8
3.1 引言....8
3.2 计算方法.8
3.3 计算结果与讨论....8
3.3.1 C50的几何结构构建...8
3.3.2 C50纳米管的几何结构分析... 10