(4) The IR and Raman spectrum of C20 tetramer and C80 carbon nanotube have a lot of vibration peak。 Among them, the strongest peak of IR spectrum located frequency 867。84 cm-1, which corresponding to four carbon cage breathing vibration, the strongest peak of Ramn spectrum lie in frequency 1365。99cm-1, corresponding to four carbon cage breathing vibration。 For C80 carbon nanotube, the strongest peak of IR spectrum located frequency 1334。47 cm-1 and the strongest peak of Raman spectrum located frequency 1527。36 cm-1, this two peak are both corresponding to a series of stretching vibration of the carbon-carbon bond。

(5) Average value of polarization tensor of C20 polymer increases with the increase of the number of carbon cage, it means that the bonding interactions between atoms of C20 polymer increase with increasing number of the carbon cages。 The average value of polarization tensor of C20 tetramer is the maximum, the bonding interactions between atoms is strongest, while the average value of C80 carbon nanotube is the smallest, means its bonding interactions is weakest。

    (6) C20 tetramer and C80 carbon both have aromaticity, but the aromaticity of C20 tetramer is stronger。 The reaction of the clusters are both exothermic reaction, therefore they both have good stability in thermodynamics。

Keywords: Fullerene C20 tetramer   C80 carbon nanotube  structure and properties              Density functional theory

目录

第一章 绪论 1

1。1 富勒烯简介 1

1。1。1团簇的概念 1

1。1。2富勒烯 1

1。1。3富勒烯聚合物 1

1。1。4碳纳米管 2

1。2 研究意义和创新点 2

1。2．1本文研究的意义 2

1。2．2本文研究的创新点 2

第二章 理论基础 4

2。1量子化学 4

2。2密度泛函理论 4

2。3 Gaussian 计算软件 4

第三章 富勒烯C20四聚体的结构与性能研究 5

3。1引言 5

3。2计算方法 5

3。3结果与讨论 6

3。3。1基态构型 6

3。3。2 团簇的稳定性分析 8

3。3。3 自然键轨道(NBO)分析 9

3。3。4光谱性质 10

3。3。5极化率分析 11

3。3。6热力学性质和NICS分析 12

第四章 C80纳米管的结构与性能研究 14

4。1引言 14

4。2计算方法 14

4。3结果及讨论 14

4。3。1基态构型 14

4。3。2C80纳米管的稳定性 15

4。3。3C80纳米管的NBO分析 15

4。3。4光谱性质 17

4。3。5 C80纳米管的极化率分析 18

4。3。6芳香性和热力学性质