碳纳米管吸附CO分子和1，8-辛二硫醇—金电极分子结点断裂机理的理论研究
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摘要
纳米技术被认为是人类自电力发明以来最伟大的技术,几乎涉及现代科技各个领域,如纳米材料学、纳米电子学、纳米生物学、纳米化学等学科。伴随着微电子学实验技术不断发展,利用单分子构建电子器件已成为纳米领域的一个热门课题,其中金属-分子-金属结构的分子结点是最基本,研究最广泛的分子器件单元,具有奇特的力学和电子输运性质,得到实验和理论上的广泛关注。另一方面,自从1991年碳纳米管被日本NEC公司Iijima博士发现以来,就以其特有的物理、化学性质及其新颖的结构和在未来高科技领域的许多潜在应用价值,迅速在世界范围内掀起了碳纳米管的研究热潮。然而实验证明,完美碳纳米管的应用是有限的,实际的碳纳米管总是不可避免地存在着各种拓扑缺陷。这些缺陷会改变碳纳米管的性质,影响碳纳米管的应用。
本文中,采用基于能量密度泛函理论(Density functional theory, DFT)的从头计算和基于该原理的SIESTA软件,一方面利用1,8-辛二硫醇-金电极耦合模型进行分子结点断裂机理的理论性研究；另一方面研究含有单原子空位缺陷的碳纳米管吸附CO气体分子后的电子结构变化,取得了一些有价值的结果。
本论文共分为四个部分：
第一章首先介绍了分子结点的背景知识,包括分子结点的类型,实验方法,以及研究现状和存在的问题。然后介绍了碳纳米管的基本知识,包括碳元素及其同素异形体的基本情况、碳纳米管的发展、几何结构、分类、性质,并简单介绍了含有缺陷的碳纳米管的研究现状和存在的问题。最后简要介绍了本论文的研究内容。
第二章介绍了本研究所运用的理论方法。首先介绍了模拟计算所使用的量子力学第一性原理,包括Born-Oppenheimer近似,单电子近似。其次重点介绍了关于密度泛函理论的基本知识,如Hohenberg-Kohn定理、局域密度近似、广义梯度近似等。随后介绍了数值计算的方法,包括离散法和线性标度计算法。最后简要介绍了自洽场计算和SIESTA软件。
第三章对1,8-辛二硫醇-金电极耦合模型进行了分子结点断裂的理论性研究。我们模拟了五种类型的1,8-辛二硫醇-金电极单分子结点被压缩和拉伸的过程,计算了分子结点总能和分子结断裂的平均力的变化,并通过对电子结构的动态分析,讨论了结点的几何结构变化的原因。研究发现辛二硫醇末端巯基上的氢原子在分子结点结构变化中扮演着关键的角色,每种分子结点模型都具有特定的断裂几何构型和断裂力。通过本课题的研究和实验研究的比较,推断出氢-金键有可能是巯基-金电极构成的分子结点断裂最主要的机制。
在论文的第四章,我们系统地研究了小气体分子(CO分子)在碳纳米管表面的吸附,对沿含单原子空位缺陷碳纳米管的不同方向移动CO分子的运动过程进行了理论研究。我们以(5,5)型和(7,0)型两种碳纳米管为例,主要讨论了CO分子在碳纳米管的单原子空位缺陷以及无缺陷区域的吸附,模拟沿缺陷碳纳米管不同方向移动CO的运动过程,对每种碳纳米管我们考虑了三种运动过程,分析了吸附能、态密度以及投影态密度的变化规律。研究发现吸附CO分子对(5,5)管和(7,0)管的影响大致相同。CO分子吸附于缺陷上方时,CO与碳纳米管之间产生相互作用,吸附为化学吸附；当CO分子距离缺陷位置较远时,产生的吸附为物理吸附。使CO分子沿碳纳米管管壁移动时,无论是沿圆周方向还是轴向,运动到空位时的系统能量最低,系统最稳定。CO分子中氧原子会影响碳纳米管的电子结构,这种变化主要是由于氧原子p轨道的电子与碳纳米管相互作用引起的。
第五章是对所做工作的总结。
Nanotechnology is considered as the greatest invention since the electricity, almost involved in all science fields:nano-materials, nanoelectronics, nano-biology, nanochemistry and so on. With the continuous development in experimental techniques of micro-electronics and improvement of theoretical method, constructing some functional electronic devices based on the single molecules becomes a hot topic in the nanotechnology field. Metal-molecule-metal type molecule junction, with special mechanical and electronical properties, is the most basic and widely studied structure in molecular device. Meanwhile, the carbon nanotubes (CNT) have rapidly attracted a lot of attention in many scientific domains because of their unique physical, chemical properties and structure, as well as their signification potential on a broad range of applications since they have been discovered in 1991 by Doctor Iijima of NEC company. However, the experimentations have certificated that the applications of perfect carbon nanotubes are limited, and realistic carbon nanotubes doubtlessly contained various topological defects which may change the properties and influence the applications of the tubes.
Based on the ab initio total energy density function theory (DFT) and the software SIESTA, we present theoretical studies focused on the research about the molecular break junction (MBJ) and another research about the carbon nanotubes with single atomic vacancy. The first part is a theoretical study of the elongation process of molecular junction formed by octanedithiol molecule and Au electrodes. The second part is to analyze the effect of adsorption of small gas molecule CO on the electronic structure modification of the defected carbon nanotubes.
The thesis is organized as following four parts:
In the first chapter, we introduce the background knowledge of molecular junction, such as junction type, experimental technique, status in quo and problems. Second we review the basic knowledge of carbon nanotube included its allotropes, geometrical structure, sorts, properties of the carbon nanotubes. Then we give a brief description on the carbon nanotube with a single vacancy. Finally we give a brief description of our research contents
At the beginning of the second chapter, we review the first principles of quantum mechanics which the simulative calculation used, includes Born-Oppenheimer approximation and single electron approximation. Then we emphasize the basic knowledge of density function theory, such as the theory of Hohenberg-Kohn, Local Density Approximation, Generalized Gradient Approximation. Finally self-consistent field calculation and the software SIESTA are briefly introduced.
In chapter 3, we present a theoretical study of the MBJ processes of the molecular junction formed by octanedithiol molecules and Au electrodes. In the project, we simulate the contraction and elongation processes of five types of molecular junctions. The variation of the total energy and the average force needed to break the molecular junction are calculated, and each type of molecular junctions is found to have a characteristic breaking force. The results show that the behavior of the end H atom in the -SH group plays a crucial role in the variation of the junction structure and each type of molecular junction has a specific breaking geometry and a characteristic breaking force. We conclude that the breakdown of the H-Au bond may be the most important mechanism in the MBJ experiment if the molecular junction contains SH-Au contacts.
Systematical study on surface adsorption of carbon nanotubes with small gas molecules (CO) is presented in chapter 4. Take the (5,5) tubes and the (7,0) tubes for instance, we mainly investigate the adsorption of CO either on a single atomic vacancy or on the defect-free region, and simulate three types of dynamic processes of CO along the defected carbon nanotubes. Then we give an analysis of the change of the adsorption energies, density of states (DOS) and projected DOS (PDOS). It is shown that the adsorbed CO makes similar effect on the (5,5) tubes and the (7,0) tubes. When the CO adsorbed above the defect site, the effect between CO molecule and nanotube is chemical adsorption. However, the effect converts to physical adsorption as the CO molecule far away from nanotube. Additionally, the dynamic processes as ether along the axial or circumferential direction, the systematic energy is the minimum and the system is the most stable when the CO moved to the space site. The oxygen atom of CO molecule may affect the electronic structure of nanotube, which is attributed to the electron on the p orbital of the oxygen atom.
The main conclusions are given in the last chapter.
本文中,采用基于能量密度泛函理论(Density functional theory, DFT)的从头计算和基于该原理的SIESTA软件,一方面利用1,8-辛二硫醇-金电极耦合模型进行分子结点断裂机理的理论性研究；另一方面研究含有单原子空位缺陷的碳纳米管吸附CO气体分子后的电子结构变化,取得了一些有价值的结果。
本论文共分为四个部分：
第一章首先介绍了分子结点的背景知识,包括分子结点的类型,实验方法,以及研究现状和存在的问题。然后介绍了碳纳米管的基本知识,包括碳元素及其同素异形体的基本情况、碳纳米管的发展、几何结构、分类、性质,并简单介绍了含有缺陷的碳纳米管的研究现状和存在的问题。最后简要介绍了本论文的研究内容。
第二章介绍了本研究所运用的理论方法。首先介绍了模拟计算所使用的量子力学第一性原理,包括Born-Oppenheimer近似,单电子近似。其次重点介绍了关于密度泛函理论的基本知识,如Hohenberg-Kohn定理、局域密度近似、广义梯度近似等。随后介绍了数值计算的方法,包括离散法和线性标度计算法。最后简要介绍了自洽场计算和SIESTA软件。
第三章对1,8-辛二硫醇-金电极耦合模型进行了分子结点断裂的理论性研究。我们模拟了五种类型的1,8-辛二硫醇-金电极单分子结点被压缩和拉伸的过程,计算了分子结点总能和分子结断裂的平均力的变化,并通过对电子结构的动态分析,讨论了结点的几何结构变化的原因。研究发现辛二硫醇末端巯基上的氢原子在分子结点结构变化中扮演着关键的角色,每种分子结点模型都具有特定的断裂几何构型和断裂力。通过本课题的研究和实验研究的比较,推断出氢-金键有可能是巯基-金电极构成的分子结点断裂最主要的机制。
在论文的第四章,我们系统地研究了小气体分子(CO分子)在碳纳米管表面的吸附,对沿含单原子空位缺陷碳纳米管的不同方向移动CO分子的运动过程进行了理论研究。我们以(5,5)型和(7,0)型两种碳纳米管为例,主要讨论了CO分子在碳纳米管的单原子空位缺陷以及无缺陷区域的吸附,模拟沿缺陷碳纳米管不同方向移动CO的运动过程,对每种碳纳米管我们考虑了三种运动过程,分析了吸附能、态密度以及投影态密度的变化规律。研究发现吸附CO分子对(5,5)管和(7,0)管的影响大致相同。CO分子吸附于缺陷上方时,CO与碳纳米管之间产生相互作用,吸附为化学吸附；当CO分子距离缺陷位置较远时,产生的吸附为物理吸附。使CO分子沿碳纳米管管壁移动时,无论是沿圆周方向还是轴向,运动到空位时的系统能量最低,系统最稳定。CO分子中氧原子会影响碳纳米管的电子结构,这种变化主要是由于氧原子p轨道的电子与碳纳米管相互作用引起的。
第五章是对所做工作的总结。
Nanotechnology is considered as the greatest invention since the electricity, almost involved in all science fields:nano-materials, nanoelectronics, nano-biology, nanochemistry and so on. With the continuous development in experimental techniques of micro-electronics and improvement of theoretical method, constructing some functional electronic devices based on the single molecules becomes a hot topic in the nanotechnology field. Metal-molecule-metal type molecule junction, with special mechanical and electronical properties, is the most basic and widely studied structure in molecular device. Meanwhile, the carbon nanotubes (CNT) have rapidly attracted a lot of attention in many scientific domains because of their unique physical, chemical properties and structure, as well as their signification potential on a broad range of applications since they have been discovered in 1991 by Doctor Iijima of NEC company. However, the experimentations have certificated that the applications of perfect carbon nanotubes are limited, and realistic carbon nanotubes doubtlessly contained various topological defects which may change the properties and influence the applications of the tubes.
Based on the ab initio total energy density function theory (DFT) and the software SIESTA, we present theoretical studies focused on the research about the molecular break junction (MBJ) and another research about the carbon nanotubes with single atomic vacancy. The first part is a theoretical study of the elongation process of molecular junction formed by octanedithiol molecule and Au electrodes. The second part is to analyze the effect of adsorption of small gas molecule CO on the electronic structure modification of the defected carbon nanotubes.
The thesis is organized as following four parts:
In the first chapter, we introduce the background knowledge of molecular junction, such as junction type, experimental technique, status in quo and problems. Second we review the basic knowledge of carbon nanotube included its allotropes, geometrical structure, sorts, properties of the carbon nanotubes. Then we give a brief description on the carbon nanotube with a single vacancy. Finally we give a brief description of our research contents
At the beginning of the second chapter, we review the first principles of quantum mechanics which the simulative calculation used, includes Born-Oppenheimer approximation and single electron approximation. Then we emphasize the basic knowledge of density function theory, such as the theory of Hohenberg-Kohn, Local Density Approximation, Generalized Gradient Approximation. Finally self-consistent field calculation and the software SIESTA are briefly introduced.
In chapter 3, we present a theoretical study of the MBJ processes of the molecular junction formed by octanedithiol molecules and Au electrodes. In the project, we simulate the contraction and elongation processes of five types of molecular junctions. The variation of the total energy and the average force needed to break the molecular junction are calculated, and each type of molecular junctions is found to have a characteristic breaking force. The results show that the behavior of the end H atom in the -SH group plays a crucial role in the variation of the junction structure and each type of molecular junction has a specific breaking geometry and a characteristic breaking force. We conclude that the breakdown of the H-Au bond may be the most important mechanism in the MBJ experiment if the molecular junction contains SH-Au contacts.
Systematical study on surface adsorption of carbon nanotubes with small gas molecules (CO) is presented in chapter 4. Take the (5,5) tubes and the (7,0) tubes for instance, we mainly investigate the adsorption of CO either on a single atomic vacancy or on the defect-free region, and simulate three types of dynamic processes of CO along the defected carbon nanotubes. Then we give an analysis of the change of the adsorption energies, density of states (DOS) and projected DOS (PDOS). It is shown that the adsorbed CO makes similar effect on the (5,5) tubes and the (7,0) tubes. When the CO adsorbed above the defect site, the effect between CO molecule and nanotube is chemical adsorption. However, the effect converts to physical adsorption as the CO molecule far away from nanotube. Additionally, the dynamic processes as ether along the axial or circumferential direction, the systematic energy is the minimum and the system is the most stable when the CO moved to the space site. The oxygen atom of CO molecule may affect the electronic structure of nanotube, which is attributed to the electron on the p orbital of the oxygen atom.
The main conclusions are given in the last chapter.
引文
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