碳同素异构体碳—碳键弛豫动力学的计量拉曼谱研究
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摘要
碳材料是当今科学领域中一种极具研究意义的材料。随着科学研究的飞速发展，碳同素异构体的新型原子结构不断被发现、研究和应用，如富勒烯、碳纳米管、豆荚状富勒烯(CNB)和单/多层石墨烯。这些碳同素异构体的奇特物理性能引发了大量的科学研究工作。令人感到吃惊的是，几乎所有的碳同素异构体的拉曼光谱都只有少数几个十分显著的峰。然而这些谱峰的位置、形状和峰值的大小以及振幅的强弱，都携带着大量的碳材料内部原子和电子结构信息，是研究碳材料各种器件性能的重要依据。本文采用最近发展的键弛豫理论和局域键平均近似方法，对碳同素异构体中几种典型结构的拉曼光谱图进行了理论分析和计算研究，为碳材料电子器件特别是纳米元器件的设计和应用，提供了理论依据和指导。本论文的主要研究内容如下：
(1)介绍了键弛豫理论和局域键平均近似方法。从化学键的形成、断裂、弛豫和振动的角度出发，建立了键参数与力、热、尺寸之间的函数关系式。
(2)研究了碳同素异构体(石墨、金刚石、石墨烯、单壁碳纳米管)拉曼光谱的压强效应。从原子化学键的角度，将碳同素异构体的拉曼光谱随着压强增加而发生蓝移的现象，用统一的模型进行分析。同时定量了碳同素异构体的体模量、压缩系数和能量密度。
(3)研究了碳同素异构体(石墨、金刚石、石墨烯、单壁碳纳米管、富勒烯、CNB)拉曼光谱的温度效应。用统一的理论模型分析并解释了温度增加时碳同素异构体拉曼光谱的红移现象。同时定量了碳同素异构体的德拜温度和模式结合能。
(4)建立了单/多层石墨烯拉曼频移与键参数(配位数、键长、键能和约化质量)的函数关系式。澄清了石墨烯层数增加时，拉曼光谱D模和2D模发生红移而G模发生蓝移的起因：D模和2D模受到最近邻所有碳原子的影响而G模仅仅由成键原子控制。得到了石墨烯层数与其有效配位数一一对应的函数表达式。
(5)研究了单层石墨烯拉曼光谱的应变效应：拉力作用使得碳－碳键键长伸长、键能减弱，从而造成拉曼声子软化；拉伸的方向与碳－碳键之间角度的变化改变了石墨烯碳－碳键的几何对称性，从而导致了声子振动频率产生劈裂。
总之，本论文基于键弛豫理论和局域键平均近似方法对碳同素异构体拉曼光谱的压强、温度、尺寸及应变效应进行了研究。揭示了这些效应产生的内在物理机制；建立了统一描述这些效应的理论模型；定量了碳同素异构体的重要物理性能参量；系统地研究了碳同素异构体碳－碳键的弛豫过程。
&arbon material is the one that has significant meaning in toda’s scientificresearch.With the rapid development of scientific research, the new structure of thecarbon allotropes are discovered, studied and applied continuously, for instance,fullerenes(C60), carbon nanotubes(CNT), carbon nanobuds(CNBs) andsingle/multilayer graphene. These carbon allotropes peculiar physical performanceattracted a tremendous amount of scientific work. The surprising is that almost all ofthe Raman spectrum of the carbon allotropes are only a few significant peaks. Thesespectral peak contains a lot of informations about atomic and electronic structure ofcarbon materials in the shape size, the amplitude spectral peak intensity, and the peakposition, even though these spectrums looks like be simple. These informations arethe important basis and dependence of the property study of various carbon materialdevices. The Raman spectra of some typical structures of carbon allotropes areanalysed and calculated based on the bond order–length–strength (BOLS) correlationtheory and the local bond average (LBA) approach. This work will provide theoreticalfoundation and direction for the design and application of carbon electron deviceespecially the device of nanoscale. This major content of the paper are as following:(1) Introduce the BOLS theory and LBA approach.)rom the chemical bond’sformation, fracture, relaxation and vibration, an function relation between the atomicbonds parameters and mechanics, thermology and size are set up.(2) C－allotropes pressure effect of Raman spectra has been studied. Atomisticorigin of the mechanically stiffened of C－allotropes Raman spectra in unified model.At the same time, quantitate the information of the bond length, bond energy, bindingenergy density, and the compressibility of the C－C bond in each phase.(3) C－allotropes temperature effect of Raman spectra has been studied. Atomisticorigin of the thermally softened of carbon allotropes Raman optical phonons inuniform modeling. At the same time, quantitative the information of the modecohesive energy and Debye temperature.(4) We have formulated the number-of-layer resolved Raman shifts of graphene. Itis found that the primary D mode and the secondary2D mode are dominated by theinteraction between a specific atom and its nearest neighbors while the G mode by thedimer interaction, and therefore red shift happens to the D/2D phonons and blue shiftto the G mode upon the number-of-layer is reduced. We obtain the relationship between the layer-graphene and effective coordination number.
(5) The strain effect of monolayer graphene Raman spectra has been studied. Theelongation and weakening of the C－C bond originates the phonon softening and themismatch between the uniaxial strain and the C3vbond geometry results in the phononband splitting.
Above all, Raman phonon relaxation dynamics in carbon allotropes includinggraphene, carbon nanotube, C60, carbon nanobud, graphite, and diamond has beenstudied in terms of the bond order-length-strength (BOLS) correlation and the theoryof BOLS theory and LBA approach. Reveals the physical origin, Established auniform theoretical model, Quantify the C－allotropes important parameters andsystematically studied the relaxation process of the C－C bonds.
(1)介绍了键弛豫理论和局域键平均近似方法。从化学键的形成、断裂、弛豫和振动的角度出发，建立了键参数与力、热、尺寸之间的函数关系式。
(2)研究了碳同素异构体(石墨、金刚石、石墨烯、单壁碳纳米管)拉曼光谱的压强效应。从原子化学键的角度，将碳同素异构体的拉曼光谱随着压强增加而发生蓝移的现象，用统一的模型进行分析。同时定量了碳同素异构体的体模量、压缩系数和能量密度。
(3)研究了碳同素异构体(石墨、金刚石、石墨烯、单壁碳纳米管、富勒烯、CNB)拉曼光谱的温度效应。用统一的理论模型分析并解释了温度增加时碳同素异构体拉曼光谱的红移现象。同时定量了碳同素异构体的德拜温度和模式结合能。
(4)建立了单/多层石墨烯拉曼频移与键参数(配位数、键长、键能和约化质量)的函数关系式。澄清了石墨烯层数增加时，拉曼光谱D模和2D模发生红移而G模发生蓝移的起因：D模和2D模受到最近邻所有碳原子的影响而G模仅仅由成键原子控制。得到了石墨烯层数与其有效配位数一一对应的函数表达式。
(5)研究了单层石墨烯拉曼光谱的应变效应：拉力作用使得碳－碳键键长伸长、键能减弱，从而造成拉曼声子软化；拉伸的方向与碳－碳键之间角度的变化改变了石墨烯碳－碳键的几何对称性，从而导致了声子振动频率产生劈裂。
总之，本论文基于键弛豫理论和局域键平均近似方法对碳同素异构体拉曼光谱的压强、温度、尺寸及应变效应进行了研究。揭示了这些效应产生的内在物理机制；建立了统一描述这些效应的理论模型；定量了碳同素异构体的重要物理性能参量；系统地研究了碳同素异构体碳－碳键的弛豫过程。
&arbon material is the one that has significant meaning in toda’s scientificresearch.With the rapid development of scientific research, the new structure of thecarbon allotropes are discovered, studied and applied continuously, for instance,fullerenes(C60), carbon nanotubes(CNT), carbon nanobuds(CNBs) andsingle/multilayer graphene. These carbon allotropes peculiar physical performanceattracted a tremendous amount of scientific work. The surprising is that almost all ofthe Raman spectrum of the carbon allotropes are only a few significant peaks. Thesespectral peak contains a lot of informations about atomic and electronic structure ofcarbon materials in the shape size, the amplitude spectral peak intensity, and the peakposition, even though these spectrums looks like be simple. These informations arethe important basis and dependence of the property study of various carbon materialdevices. The Raman spectra of some typical structures of carbon allotropes areanalysed and calculated based on the bond order–length–strength (BOLS) correlationtheory and the local bond average (LBA) approach. This work will provide theoreticalfoundation and direction for the design and application of carbon electron deviceespecially the device of nanoscale. This major content of the paper are as following:(1) Introduce the BOLS theory and LBA approach.)rom the chemical bond’sformation, fracture, relaxation and vibration, an function relation between the atomicbonds parameters and mechanics, thermology and size are set up.(2) C－allotropes pressure effect of Raman spectra has been studied. Atomisticorigin of the mechanically stiffened of C－allotropes Raman spectra in unified model.At the same time, quantitate the information of the bond length, bond energy, bindingenergy density, and the compressibility of the C－C bond in each phase.(3) C－allotropes temperature effect of Raman spectra has been studied. Atomisticorigin of the thermally softened of carbon allotropes Raman optical phonons inuniform modeling. At the same time, quantitative the information of the modecohesive energy and Debye temperature.(4) We have formulated the number-of-layer resolved Raman shifts of graphene. Itis found that the primary D mode and the secondary2D mode are dominated by theinteraction between a specific atom and its nearest neighbors while the G mode by thedimer interaction, and therefore red shift happens to the D/2D phonons and blue shiftto the G mode upon the number-of-layer is reduced. We obtain the relationship between the layer-graphene and effective coordination number.
(5) The strain effect of monolayer graphene Raman spectra has been studied. Theelongation and weakening of the C－C bond originates the phonon softening and themismatch between the uniaxial strain and the C3vbond geometry results in the phononband splitting.
Above all, Raman phonon relaxation dynamics in carbon allotropes includinggraphene, carbon nanotube, C60, carbon nanobud, graphite, and diamond has beenstudied in terms of the bond order-length-strength (BOLS) correlation and the theoryof BOLS theory and LBA approach. Reveals the physical origin, Established auniform theoretical model, Quantify the C－allotropes important parameters andsystematically studied the relaxation process of the C－C bonds.
引文
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