从芳香性碳-碳双键的反应特性阐述碳纳米管功能化修饰

 纳米材料的功能化修饰构成了现代纳米技术的重要组成部分。作为纳米材料的成员之一,碳纳米管不易分散或溶解于任何溶剂。为了改善碳纳米管的分散/溶解性能,对其进行必要的化学修饰是可行的途径。构成碳纳米管的芳香性碳-碳双键是其功能化修饰主体。利用有机化学碳-碳双键反应的基本理论知识,能指导碳纳米管的修饰,并可预测碳纳米管的形貌及电子性能改变规律。而碳纳米管的功能化修饰成果,也有助于增强难溶有机化合物的碳-碳双键反应特性和规律的理论基础。本文从近年的科研成果出发,从结构-性能角度深入探讨了不同修饰方法对碳纳米管形貌及结构的影响。基于碳-碳双键的加成反应有效保持了原始碳纳米管的形貌,更有利于修饰碳纳米管的广泛应用。     

碳分子线（C2-C4）在单壁碳纳米管中结构的第一性原理研究

采用第一性原理的密度泛函理论,对碳分子线团簇（C2～C4）及其在单壁碳纳米管（SWCNT）（4,4）,（5,5）中的几何结构性质进行了计算模拟．发现碳分子线（C2-C4）在不同直径的单壁碳纳米管中的键长是不同的,结果将对碳纳米管内部的力学性质研究提供帮助．     

缺陷对单壁碳纳米管电子结构调制的第一性原理计算

用密度泛函理论计算不同浓度点空位缺陷对扶手型和锯齿型碳纳米管电子结构的调制, 并对其键长、 缺陷形成能、 带隙及电子态密度进行分析. 结果表明： 随着缺陷浓度的增加, 邻近碳原子间化学键键长减小, 扶手型碳纳米管带隙打开, 由金属性质变为半导体性质, 锯齿型碳纳米管带隙逐渐变小; 碳原子缺失使缺陷附近未成键的悬键电子局域在Fermi能级附近形成额外的电子态而改变了碳纳米管的电子结构.     

Au-Ag合金纳米管填充碳纳米管特性的第一性原理研究

基于密度泛函理论框架下的第一性原理计算,研究了Au-Ag合金纳米管同轴填充不同线径锯齿型(n, 0)碳纳米管所形成复合系统的稳定性、电子特性和力学性能.结果表明,内、外管间距约为4.20?的Au_xAg_(4-x)@(15, 0)复合系统为具有较大填充率的最稳定结构.能带结构分析表明,相对于自由Au-Ag合金纳米管复合系统的量子电导有所增加,电子态密度分析表明复合系统中的传导电子主要来源于内部Au原子和Ag原子的s电子以及外部C原子的p电子.相对于自由金属纳米管而言,碳纳米管的包裹使得金属纳米管的轴向拉伸临界应变和理想强度大大增加,有效地提高了其力学性能.     

碳纳米管的振动研究进展

综述了近年来碳纳米管的振动特性的理论数值方法研究进展,着重介绍了基于经典连续体理论、分子结构力学/原子有限元以及基于原子研究的分子动力学等方法研究单、多壁碳纳米管振动特性的现状。     

应力条件下单壁氮化硼纳米管结构、力学和电学性质

采用第一性原理赝势平面波方法,研究了单壁氮化硼(BN)纳米管在应力条件下的结构、力学和电学性质。计算了不同类型氮化硼纳米管的弹性模量、拉伸强度和Poisson比。结果表明:氮化硼纳米管具有与碳纳米管相同量级的弹性模量(TPa量级)和拉伸强度(GPa量级),可以当作稳定的基体材料用于复合材料的合成中。同时发现:在拉伸情况下,氮化硼纳米管的结构和能带结构均发生一定规律的变化,能隙逐渐减小。这表明,氮化硼纳米管可以用作nm级别的力学传感器。     

甲基修饰单壁碳纳米管的几何结构、束缚能和电子结构

采用brenner经验势通过计算甲基吸附在碳纳米管上吸附能的方法找到了甲基修饰单壁碳纳米管最稳定的几何结构，并且发现甲基吸附在单壁碳纳米管上吸附能随着碳纳米管的直径的增加而减少，最后运用从密度泛函紧束缚方法计算了甲基修饰碳纳米管的电子态密度，发现当甲基修饰碳纳米管后，碳纳米管在费米能级附近出现局域态，改变了碳纳米管的光电特性，因此，甲基修饰的单壁碳纳米管有可能成为制造纳米发光元器件重要原材料之一．     

Dielectrophoretic assembly of carbon nanotubes and stability analysis

Nanoscale dimensions and remarkable properties of carbon nanotubes make them promising building blocks for nanoelectronics.One requirement is the need to manipulate single or multiple carbon nanotubes to bridge electronic conductors.In this paper,multi-walled carbon nanotubes with a variety of sizes are assembled onto electrodes using alternative current electric felds by dielectrophoresis.The effect of the dielectrophoretic parameters and the nanotube size as well as the length uniformity on the assembly is experimentally investigated.Current–voltage characteristics of assembled carbon nanotubes are measured.The experimental results showed that both the dielectrophoretic parameters and length uniformity of carbon nanotubes have an infuence on the stability of assembly results.Choosing uniform carbon nanotubes with an appropriate length and suffcient stiffness,which are more controllable by dielectrophoresis,is necessary for an assembly of a small number of carbon nanotubes.     

纳米碳管的结构及应用前景

纳米碳管是目前强度最高、直径最细的纤维材料,其分子结构独特,具有奇特的力学、化学和电子学性能,可用作加强材料制备高强度复合材料,既有碳纤维材料的固有性质,又具有金属材料的导电和导热性、陶瓷材料的耐热和耐蚀性,还有纺织材料的柔软和编织性以及高分子材料的易加工性,是典型的一材多能、一材多用的功能材料和结构材料,具有极其广泛的应用范围和极具潜力的应用价值。介绍了纳米碳管的结构和应用前景。     

From Carbon Nanotube Crystals to Carbon Nanotube Flowers

We have investigated the very initial deposition stages of chemical vapor deposition （CVD） with ferrocene （Fe（CsH5）2） and xylene （C8H10） for growing carbon nanotubes, and made clear that the mechanism for the self-organization behaviors of nanotubes at different growth stages by this approach. For instance, the organization of nanotubes into flower-like structures at prolonged deposition is developed from the crystal-like structures formed at early growth stages, both of which are closely related to and determined by the very initial deposition stages of this CVD approach. Based on this approach, ways have been established to build up different architectures of carbon nanotubes, by controlling the initial deposition stages of the CVD process, with which we have realized the selective growth of self-organized carbon nanotube structures. This study provides a new idea for growing carbon nanotube architectures by CVD.     

Nanotechnology: 'buckypaper' from coaxial nanotubes

Double-walled carbon nanotubes are needed in a pure, highly crystalline form before features such as their electronic properties, thermal transport and mechanical behaviour can be investigated. Here we fabricate a paper-like material that consists of hexagonally packed bundles of clean, coaxial carbon nanotubes whose double walls vary little in diameter; it is prepared in high yields using chemical-vapour deposition with a conditioning catalyst and two-step purification. Our results will enable investigation of the physical properties of double-walled carbon nanotubes, which are predicted to be superior to those of both their single- and multiwalled relatives.     

C_（60）@（n,0）与C_（20）@（n,n）的组装与性质——纳米豆荚的量子化学计算与研究

采用从头计算法对锯齿豆荚管C60@（n,0）的结构与电子性质进行量子化学计算,结果表明,在由一条松散堆积的富勒烯链填充的纳米管之费米能级附近电子结构可以近似为这两个已发生固定相对位移组成部分电子结构的叠加.把这种固定的能带位移近似扩展到由一条密堆积C60链严格填充的（n,0）纳米管中,在电子性质方面会出现一种从半导体（n=17）到金属（n=18～19）的戏剧性变化.并且有报道C60填充（17,0）半导体纳米管所形成的导带上之精细双峰结构已被观察到.这种理论上最小的纳米豆荚其直径为1.064nm.     

低维硼碳纳米材料第一原理研究

介绍了近年来关于低维硼碳纳米材料结构和电子性质的研究工作.通过第一原理计算,从理论上预言了稳定的低维硼纳米结构,并系统研究了以稳定硼平面为基础的硼纳米管和硼纳米带的电子性质.对于硼碳复合纳米材料,以BC3,BC5和BC7有序结构的平面为基础,发现对其剪裁、氢化修饰之后,硼碳纳米结构具有丰富的电磁学性质,可能在未来电子学器件中得到广泛的应用.     

碳纳米管在碳纤维纸上的生长研究

采用酞菁铁(FePc)作为碳源和催化剂源,利用化学气相沉积(CVD)法在碳纤维纸(CFP)上生长碳纳米管(CNTs),从而制备了碳纳米管/碳纤维纸复合材料,并利用扫描电镜(SEM)测试、X射线衍射(XRD)测试、接触角测试、电导率测试和孔隙率测试等方法对其结构和性能进行了表征.结果表明,碳纳米管能在碳纤维纸表面生长;表面生长碳纳米管后,碳纤维纸的疏水性、孔隙率和电导率均有所提高.     

Room-temperature ferromagnetic nanotubes controlled by electron or hole doping

Nanotubes and nanowires with both elemental (carbon or silicon) and multi-element compositions (such as compound semiconductors or oxides), and exhibiting electronic properties ranging from metallic to semiconducting, are being extensively investigated for use in device structures designed to control electron charge. However, another important degree of freedom--electron spin, the control of which underlies the operation of 'spintronic' devices--has been much less explored. This is probably due to the relative paucity of nanometre-scale ferromagnetic building blocks (in which electron spins are naturally aligned) from which spin-polarized electrons can be injected. Here we describe nanotubes of vanadium oxide (VO(x)), formed by controllable self-assembly, that are ferromagnetic at room temperature. The as-formed nanotubes are transformed from spin-frustrated semiconductors to ferromagnets by doping with either electrons or holes, potentially offering a route to spin control in nanotube-based heterostructures.     

Growth of nanowire superlattice structures for nanoscale photonics and electronics

The assembly of semiconductor nanowires and carbon nanotubes into nanoscale devices and circuits could enable diverse applications in nanoelectronics and photonics. Individual semiconducting nanowires have already been configured as field-effect transistors, photodetectors and bio/chemical sensors. More sophisticated light-emitting diodes (LEDs) and complementary and diode logic devices have been realized using both n- and p-type semiconducting nanowires or nanotubes. The n- and p-type materials have been incorporated in these latter devices either by crossing p- and n-type nanowires or by lithographically defining distinct p- and n-type regions in nanotubes, although both strategies limit device complexity. In the planar semiconductor industry, intricate n- and p-type and more generally compositionally modulated (that is, superlattice) structures are used to enable versatile electronic and photonic functions. Here we demonstrate the synthesis of semiconductor nanowire superlattices from group III-V and group IV materials. (The superlattices are created within the nanowires by repeated modulation of the vapour-phase semiconductor reactants during growth of the wires.) Compositionally modulated superlattices consisting of 2 to 21 layers of GaAs and GaP have been prepared. Furthermore, n-Si/p-Si and n-InP/p-InP modulation doped nanowires have been synthesized. Single-nanowire photoluminescence, electrical transport and electroluminescence measurements show the unique photonic and electronic properties of these nanowire superlattices, and suggest potential applications ranging from nano-barcodes to polarized nanoscale LEDs.     

Determination of electron orbital magnetic moments in carbon nanotubes

The remarkable transport properties of carbon nanotubes (CNTs) are determined by their unusual electronic structure. The electronic states of a carbon nanotube form one-dimensional electron and hole sub-bands, which, in general, are separated by an energy gap. States near the energy gap are predicted to have an orbital magnetic moment, mu(orb), that is much larger than the Bohr magneton (the magnetic moment of an electron due to its spin). This large moment is due to the motion of electrons around the circumference of the nanotube, and is thought to play a role in the magnetic susceptibility of CNTs and the magnetoresistance observed in large multiwalled CNTs. But the coupling between magnetic field and the electronic states of individual nanotubes remains to be quantified experimentally. Here we report electrical measurements of relatively small diameter (2-5 nm) individual CNTs in the presence of an axial magnetic field. We observe field-induced energy shifts of electronic states and the associated changes in sub-band structure, which enable us to confirm quantitatively the predicted values for mu(orb).     

碳纳米管的电镜图象

运用Ｘ６５０扫描电镜、Ｈ８００透射电镜等对各种碳纳米管的形貌和结构进行了观察,发现碳纳米管呈纤维状,且有一定的弯曲;碳纳米管管端始终是封闭的,管子四周被碳纳米颗粒包围;纯化后的碳纳米管管壁四周的碳纳米颗粒消失,管口同时被打开．此外,还对其形成原因进行了分析     

碳纳米管/炭黑并用导电橡胶的制备与性能研究

文章基于溶液共混法,制成了一种新型的碳纳米管/炭黑/硅胶多相复合材料.实验利用TEM、压阻测试平台等手段表征和分析了碳纳米管的功能化、添加比例对复合材料性能的影响.实验结果表明:功能化可以有效改善碳纳米管的表面特性,进而改善其在聚合物中的分散性;不同维度纳米材料(碳纳米管/炭黑)的并用会在橡胶体系中形成“葡萄串”结构,...     

Ge/Si nanowire heterostructures as high-performance field-effect transistors

Semiconducting carbon nanotubes and nanowires are potential alternatives to planar metal-oxide-semiconductor field-effect transistors (MOSFETs) owing, for example, to their unique electronic structure and reduced carrier scattering caused by one-dimensional quantum confinement effects. Studies have demonstrated long carrier mean free paths at room temperature in both carbon nanotubes and Ge/Si core/shell nanowires. In the case of carbon nanotube FETs, devices have been fabricated that work close to the ballistic limit. Applications of high-performance carbon nanotube FETs have been hindered, however, by difficulties in producing uniform semiconducting nanotubes, a factor not limiting nanowires, which have been prepared with reproducible electronic properties in high yield as required for large-scale integrated systems. Yet whether nanowire field-effect transistors (NWFETs) can indeed outperform their planar counterparts is still unclear. Here we report studies on Ge/Si core/shell nanowire heterostructures configured as FETs using high-kappa dielectrics in a top-gate geometry. The clean one-dimensional hole-gas in the Ge/Si nanowire heterostructures and enhanced gate coupling with high-kappa dielectrics give high-performance FETs values of the scaled transconductance (3.3 mS microm(-1)) and on-current (2.1 mA microm(-1)) that are three to four times greater than state-of-the-art MOSFETs and are the highest obtained on NWFETs. Furthermore, comparison of the intrinsic switching delay, tau = CV/I, which represents a key metric for device applications, shows that the performance of Ge/Si NWFETs is comparable to similar length carbon nanotube FETs and substantially exceeds the length-dependent scaling of planar silicon MOSFETs.