硼氮纳米管的密度泛函理论研究
摘要
自碳纳米管被发现以来,纳米管作为一种新型的纳米材料引起了研究人员极大的兴趣和广泛的关注。随着实验技术和理论计算方法的发展,对纳米管材料的研究已经成为目前纳米科技领域的研究热点。硼氮纳米管是继碳纳米管之后在实验上成功合成的纳米管材料之一。因其独特的结构和性质,硼氮纳米管在很多领域都具有潜在的应用价值。本论文采用了密度泛函理论计算对硼氮纳米管的结构缺陷、表面修饰和掺杂杂质等性质进行了研究。我们研究结果将有助于人们增加对硼氮纳米管物性的认识,为该材料未来的实际应用奠定一定的理论基础。
本论文共分五章。第一章简要介绍了密度泛函理论的理论框架和发展过程。密度泛函理论是以基态电子密度为基础,假定一个多粒子体系的任何性质都是基态电子密度的函数。其实际应用是以Kohn-Sham方程为基础,通过将多体相互作用包含在交换关联能量中,使得多体问题简化为有效单粒子问题。密度泛函理论发展的一个主要方向就是寻找合适的交换关联能量泛函。此外,与其它理论的结合使得密度泛函理论的应用领域不断扩大。本章最后还简要介绍了本论文所使用的计算软件包。
第二章简要地回顾了自碳纳米管发现以来,各种无机纳米管材料的研究进展。其中我们重点介绍了硼氮纳米管的研究现状,目前实验和理论上取得的进展等。我们发现硼氮纳米管是具有巨大潜在应用价值的新型纳米材料。但由于硼氮纳米管实验合成和表征手段的不完善,目前对于硼氮纳米管的研究远没有达到实用化的阶段。相比碳纳米管,对于硼氮纳米管实验或者理论研究都缺乏系统性的研究成果,仍有诸多问题有待于解决。正是基于这个原因,在本论文中我们选择了硼氮纳米管作为理论研究对象。
从第三章开始,将介绍本人在论文中的研究工作。
第三章论及了硼氮纳米管中结构缺陷。在本章中,我们系统地研究了包括B、N单原子空位缺陷、双原子空位缺陷和SW缺陷在内的,硼氮纳米管中几种普遍存在的结构缺陷的物理性质。我们的研究内容包括了缺陷的几何结构、能量稳定性等,及其在不同尺寸(管径)纳米管上的演化特征;此外我们还研究了结构缺陷沿着硼氮纳米管管壁的迁移行为,从而了解了实验制备过程中结构缺陷的修复机理。我们的研究结果对于现有的一种合成硼氮纳米管的实验方法提供了可靠的理论依据,因而有着重要的实际意义。
第四章分析了硼氮纳米管的化学修饰。硼氮纳米管的化学修饰包括共价修饰和非共价修饰两类修饰方法,这是硼氮纳米管研究的一个重要方向。在本章中我们研究了过渡族金属铁对硼氮纳米管的共价修饰和有机二萘嵌苯分子衍生物分子的非共价修饰的情况。对于前者我们的研究侧重于金属铁的修饰对硼氮纳米管的电子结构和磁性质的调节;而对于后者,我们将重点对修饰前后红外吸收峰红移的实验现象给予理论解释。
第五章首先回顾了对于硼氮纳米管光学性质的实验和理论的研究进展。在本章中,为了解释硼氮纳米管中氧替位杂质所引起的低能辐射跃迁发光峰的实验现象,我们提出了一个针对性的氧替位硼氮纳米管理论模型。我们利用第一性原理计算系统地研究了该氧替位硼氮纳米管的结构和电子态性质,并对实验光谱测量结果进行了理论模拟。我们的计算结果表明,实验中观察到的低能发光峰是硼氮纳米管中氧替位杂质所引起的带间复合发光所致。此外这种氧替位杂质还会在纳米管中产生B-O特征振动信号,并可以通过实验光谱进行表征。我们的计算很好地解释了现有的实验结果,我们关于硼氮纳米管吸收光谱和振动光谱的理论模拟与实验值非常吻合。我们的工作解决了困扰实验工作着很久的硼氮纳米管中低能发光峰的起源的问题,并有望对今后的实验工作提供可靠的理论依据。
Ever since the discovery of carbon nanotubes,the nanotubular materials,as new type nanostructure systems,have attracted considerable research interests.With the development of nanoscience and nanotechnology,nanotubes have been the subject of extensive study for years.Boron nitride nanotubes(BNNTs) were successfully synthesized soon after the discovery of carbon nanotubes.BNNTs characterize the unique atomic structures,physical properties and potential applications.In the present dissertation,by using DFT calculations,we have investigated the structural defects, chemical modifications and doping impurities in BNNT systems.Our work will be helpful for a better understanding of the BNNTs and will also provide the theoretical support for their potential applications.
The dissertation contains five chapters.In chapter 1,we introduce the basic concept of DFT method and review its recent progress.The basis of DFT is the charge density of a system at ground state,which determines any properties of a many body system.With the help of Kohn-Sham equation,many body interaction is included in the exchange-correlation functional energy and the many body problem becomes an effective single particle problem.Searching for a good approximation of the exchange-correlation functional is one of the main targets in DFT.In addition, combining DFT with other theories can also lead to its progress and extend its application.At the end of this chapter,we briefly introduce some DFT based simulation packages used in this dissertation.
In chapter 2,we give a brief review of the research progress made on the inorganic nanotubular materials.We pay a close attention to BNNTs,including their research progress and the last achievements.It is found that BNNTs are very important functional nanomaterials.But compared with carbon nanotubes,their research progress are far lingering behind.This is primarily as a results of the difficulties involved in the experimental preparations and characterizations of BNNT samples.Especially,the pioneering and systematic research works performed in this field are still lacking.In this context,our research works are focused on BNNT systems.
Starting from chapter 3,we start to introduce our research works performed on BNNTs.
In chapter 3,we systematically study the structural defects on BNNTs with DFT methods.We perform the calculations on the structural configurations and energetic stabilities of various defects,including single vacancy,divacancy,and Stone-Wales defects,where the size(tube diameter) dependent properties of the considered defects are found.In order to understand the defects healing mechanism on the BNNTs,the migration of the structural defects in a finite-length BNNT are under investigation. Based on our findings,we discuss the potential experimental consequences and provide the theoretical support to one experimental method for the synthesis of BN tubes.
In chapter 4,we investigate the chemical modification of BNNTs.The chemical modification of BNNTs include the covalent and non-covalent modifications.Using DFT calculations,we study the covalent modification of BNNTs with transition metal Fe and non-covalent modification of BNNTs by the perylene derivative molecules (PTAS).We focus on the electronic and magnetic properties of Fe functionalized BNNTs.For non-covalent modification of BNNTs with PTAS,we provide the direct theoretical understanding to the experimental observation on the red shift of infrared adsorption peaks for PTAS-BNNTs.
In chapter 5,we review the experimental and theoretical research progress made on the optical properties of BNNTs.In order to understand the low-energy luminescence spectra resulting from radiative transitions of the O-doped BNNT samples,we predict a novel stable O-doped BNNT model.On the basis of our calculations,the low-energy luminescence peaks experimentally observed can be identified as electronic interband transitions induced by the O substitutional impurities. Moreover,O-doped impurity of BNNT can result in the characteristic B-O vibrational modes,which can serve as a fingerprint for experimental identification.Our theoretical simulations can account for major experimental findings,and can therefore illustrate the origins for these results.We also expect that our work can be helpful for reveling the nature of the radiative transitions in BNNT systems and provide theoretical support for the future experimental works..
本论文共分五章。第一章简要介绍了密度泛函理论的理论框架和发展过程。密度泛函理论是以基态电子密度为基础,假定一个多粒子体系的任何性质都是基态电子密度的函数。其实际应用是以Kohn-Sham方程为基础,通过将多体相互作用包含在交换关联能量中,使得多体问题简化为有效单粒子问题。密度泛函理论发展的一个主要方向就是寻找合适的交换关联能量泛函。此外,与其它理论的结合使得密度泛函理论的应用领域不断扩大。本章最后还简要介绍了本论文所使用的计算软件包。
第二章简要地回顾了自碳纳米管发现以来,各种无机纳米管材料的研究进展。其中我们重点介绍了硼氮纳米管的研究现状,目前实验和理论上取得的进展等。我们发现硼氮纳米管是具有巨大潜在应用价值的新型纳米材料。但由于硼氮纳米管实验合成和表征手段的不完善,目前对于硼氮纳米管的研究远没有达到实用化的阶段。相比碳纳米管,对于硼氮纳米管实验或者理论研究都缺乏系统性的研究成果,仍有诸多问题有待于解决。正是基于这个原因,在本论文中我们选择了硼氮纳米管作为理论研究对象。
从第三章开始,将介绍本人在论文中的研究工作。
第三章论及了硼氮纳米管中结构缺陷。在本章中,我们系统地研究了包括B、N单原子空位缺陷、双原子空位缺陷和SW缺陷在内的,硼氮纳米管中几种普遍存在的结构缺陷的物理性质。我们的研究内容包括了缺陷的几何结构、能量稳定性等,及其在不同尺寸(管径)纳米管上的演化特征;此外我们还研究了结构缺陷沿着硼氮纳米管管壁的迁移行为,从而了解了实验制备过程中结构缺陷的修复机理。我们的研究结果对于现有的一种合成硼氮纳米管的实验方法提供了可靠的理论依据,因而有着重要的实际意义。
第四章分析了硼氮纳米管的化学修饰。硼氮纳米管的化学修饰包括共价修饰和非共价修饰两类修饰方法,这是硼氮纳米管研究的一个重要方向。在本章中我们研究了过渡族金属铁对硼氮纳米管的共价修饰和有机二萘嵌苯分子衍生物分子的非共价修饰的情况。对于前者我们的研究侧重于金属铁的修饰对硼氮纳米管的电子结构和磁性质的调节;而对于后者,我们将重点对修饰前后红外吸收峰红移的实验现象给予理论解释。
第五章首先回顾了对于硼氮纳米管光学性质的实验和理论的研究进展。在本章中,为了解释硼氮纳米管中氧替位杂质所引起的低能辐射跃迁发光峰的实验现象,我们提出了一个针对性的氧替位硼氮纳米管理论模型。我们利用第一性原理计算系统地研究了该氧替位硼氮纳米管的结构和电子态性质,并对实验光谱测量结果进行了理论模拟。我们的计算结果表明,实验中观察到的低能发光峰是硼氮纳米管中氧替位杂质所引起的带间复合发光所致。此外这种氧替位杂质还会在纳米管中产生B-O特征振动信号,并可以通过实验光谱进行表征。我们的计算很好地解释了现有的实验结果,我们关于硼氮纳米管吸收光谱和振动光谱的理论模拟与实验值非常吻合。我们的工作解决了困扰实验工作着很久的硼氮纳米管中低能发光峰的起源的问题,并有望对今后的实验工作提供可靠的理论依据。
Ever since the discovery of carbon nanotubes,the nanotubular materials,as new type nanostructure systems,have attracted considerable research interests.With the development of nanoscience and nanotechnology,nanotubes have been the subject of extensive study for years.Boron nitride nanotubes(BNNTs) were successfully synthesized soon after the discovery of carbon nanotubes.BNNTs characterize the unique atomic structures,physical properties and potential applications.In the present dissertation,by using DFT calculations,we have investigated the structural defects, chemical modifications and doping impurities in BNNT systems.Our work will be helpful for a better understanding of the BNNTs and will also provide the theoretical support for their potential applications.
The dissertation contains five chapters.In chapter 1,we introduce the basic concept of DFT method and review its recent progress.The basis of DFT is the charge density of a system at ground state,which determines any properties of a many body system.With the help of Kohn-Sham equation,many body interaction is included in the exchange-correlation functional energy and the many body problem becomes an effective single particle problem.Searching for a good approximation of the exchange-correlation functional is one of the main targets in DFT.In addition, combining DFT with other theories can also lead to its progress and extend its application.At the end of this chapter,we briefly introduce some DFT based simulation packages used in this dissertation.
In chapter 2,we give a brief review of the research progress made on the inorganic nanotubular materials.We pay a close attention to BNNTs,including their research progress and the last achievements.It is found that BNNTs are very important functional nanomaterials.But compared with carbon nanotubes,their research progress are far lingering behind.This is primarily as a results of the difficulties involved in the experimental preparations and characterizations of BNNT samples.Especially,the pioneering and systematic research works performed in this field are still lacking.In this context,our research works are focused on BNNT systems.
Starting from chapter 3,we start to introduce our research works performed on BNNTs.
In chapter 3,we systematically study the structural defects on BNNTs with DFT methods.We perform the calculations on the structural configurations and energetic stabilities of various defects,including single vacancy,divacancy,and Stone-Wales defects,where the size(tube diameter) dependent properties of the considered defects are found.In order to understand the defects healing mechanism on the BNNTs,the migration of the structural defects in a finite-length BNNT are under investigation. Based on our findings,we discuss the potential experimental consequences and provide the theoretical support to one experimental method for the synthesis of BN tubes.
In chapter 4,we investigate the chemical modification of BNNTs.The chemical modification of BNNTs include the covalent and non-covalent modifications.Using DFT calculations,we study the covalent modification of BNNTs with transition metal Fe and non-covalent modification of BNNTs by the perylene derivative molecules (PTAS).We focus on the electronic and magnetic properties of Fe functionalized BNNTs.For non-covalent modification of BNNTs with PTAS,we provide the direct theoretical understanding to the experimental observation on the red shift of infrared adsorption peaks for PTAS-BNNTs.
In chapter 5,we review the experimental and theoretical research progress made on the optical properties of BNNTs.In order to understand the low-energy luminescence spectra resulting from radiative transitions of the O-doped BNNT samples,we predict a novel stable O-doped BNNT model.On the basis of our calculations,the low-energy luminescence peaks experimentally observed can be identified as electronic interband transitions induced by the O substitutional impurities. Moreover,O-doped impurity of BNNT can result in the characteristic B-O vibrational modes,which can serve as a fingerprint for experimental identification.Our theoretical simulations can account for major experimental findings,and can therefore illustrate the origins for these results.We also expect that our work can be helpful for reveling the nature of the radiative transitions in BNNT systems and provide theoretical support for the future experimental works..
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