C50纳米管的结构特性研究
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
上一篇：超声法研究多孔介质的力学性能