Study of multilayer carbon nanotubes subjected to the impact of a nanosecond high-energy ion beam

The impact of a nanosecond high-energy ion beam on the structure and morphology of multilayer carbon nanotubes and their ensembles is studied using transmission electron microscopy and scanning electron microscopy. It is shown that ion-beam irradiation leads to a decrease in the outer diameters of carbon nanotubes, which is related to the destruction of their outer layers. In addition, the secondary growth of carbon nanotubes with smaller diameters and the growth of bulblike formations, inside which structures with interplanar distances that are close to those of nanodiamond are fixed, are observed.     

Electronic and optoelectronic nano-devices based on carbon nanotubes

The discovery and understanding of nanoscale phenomena and the assembly of nanostructures into different devices are among the most promising fields of material science research. In this scenario, carbon nanostructures have a special role since, in having only one chemical element, they allow physical properties to be calculated with high precision for comparison with experiment. Carbon nanostructures, and carbon nanotubes (CNTs) in particular, have such remarkable electronic and structural properties that they are used as active building blocks for a large variety of nanoscale devices. We review here the latest advances in research involving carbon nanotubes as active components in electronic and optoelectronic nano-devices. Opportunities for future research are also identified.     

单壁碳纳米管受限空间内水的分布

碳纳米管管腔作为分子物质的纳米通道,其储存或输送水的能力具有重要研究价值.为了研究碳纳米管管腔受限空间对水分子团簇结构和分布的影响,本文采用分子动力学方法探究了管径、手性和温度对单壁碳纳米管管腔内水的结构和分布的影响.结果表明:在常温下,管径尺寸范围为1.018—1.253 nm的单壁碳纳米管管内易形成有序的多元环水结构,此范围以外碳纳米管管内难以形成水的有序结构;且随着管径尺寸增大,多元环水呈现由三元环至六元环的结构变化;范德瓦耳斯势分布分析表明,在上述管径范围内,水分子趋向于贴近碳纳米管管壁分布而形成水的有序结构.对比管径尺寸差别较小的碳纳米管,其手性对多元环水结构影响不大.多元环水结构的稳定性表现出温度依赖性,管径较大的碳纳米管内的多元环水的有序结构更易随温度升高而消失.     

剪切形变对硼氮掺杂碳纳米管超晶格电子结构和光学性能的影响

碳纳米管作为最先进的纳米材料之一, 在电子和光学器件领域有潜在的应用前景, 因此引起了广泛关注. 掺杂、变形及形成超晶格为调制纳米管电子、光学性质提供了有效途径. 为了理解相关机理, 利用第一性原理方法研究了不同剪切形变下扶手椅型硼氮交替环状掺杂碳纳米管超晶格的空间结构、电子结构和光学性质. 研究发现, 剪切形变会改变碳纳米管的几何结构, 当剪切形变大于12%后, 其几何结构有较大畸变. 结合能计算表明, 剪切形变改变了掺杂碳纳米管超晶格的稳定性, 剪切形变越大, 稳定性越低. 电荷布居分析表明, 硼氮掺杂碳纳米管超晶格中离子键和共价键共存. 能带和态密度分析发现硼氮交替环状掺杂使碳纳米管超晶格从金属转变为半导体. 随着剪切形变加剧, 纳米管超晶格能隙逐渐减小, 当剪切形变大于12%后, 碳纳米管又从半导体变为金属. 在光学性能中, 剪切形变的硼氮掺杂碳纳米管超晶格的光吸收系数及反射率峰值较未受剪切形变的均减小, 且均出现了红移.     

碳纳米管材料及应用

碳纳米管自发现以来，由于其独特的结构和奇特的物理，化学和力学特性以及其潜在的应用前景而倍受人们的关注。本文介绍近年来这一前沿研究领域所取得的部分重要研究进展，并讨论碳纳米管的几种应用前景。     

Dynamical phenomena in fast sliding nanotube models

The experimentally known fact that coaxial carbon nanotubes can be forced to slide one inside the other stimulated in the past much detailed modelling of the dynamical sliding process. Molecular dynamics simulations of sliding coaxial nanotubes showed the existence of strong frictional peaks when, at large speed, one tube excites the other with a ‘washboard’ frequency that happens to resonate with some intrinsic vibration frequency. At some of these special speeds we discover a striking example of dynamical symmetry breaking taking place at the nanoscale. Even when both nanotubes are perfectly left–right symmetric and nonchiral, precisely in correspondence with the large peaks of sliding friction occurring at a series of critical sliding velocities, a nonzero angular momentum spontaneously appears. A detailed analysis shows that this internal angular momentum is of phonon origin, in particular arising from preferential excitation of a right polarized (or, with equal probability, of a left polarized) outer-tube ‘pseudorotation’ mode, thus spontaneously breaking their exact twofold right–left degeneracy. We present and discuss a detailed analysis of nonlinear continuum equations governing this phenomenon, showing the close similarity of this phenomenon with the well-known rotational instability of a forced string, which takes place under sufficiently strong periodic forcing of the string. We also point out new elements appearing in the present problem which are ‘nano’, in particular the involvement of Umklapp processes and the role of sliding nanofriction.     

Comparative X-ray absorption investigation of fluorinated single-walled carbon nanotubes

The C 1s and F 1s X-ray absorption spectra of pristine and fluorinated single-walled carbon nanotubes with different fluorine contents and nanodiamond as a reference compound have been measured with the aim of characterizing single-walled carbon nanotubes and their products formed upon treatment of the nanotubes with molecular fluorine at a temperature of 190°C. The spectra obtained have been analyzed by thoroughly comparing with the previously measured spectra of highly oriented pyrolytic graphite and fluorinated multiwalled carbon nanotubes and the spectrum of nanodiamond. It has been established that the fluorination of single-walled and multiwalled carbon nanotubes leads to similar results and is characterized by the attachment of fluorine atoms to carbon atoms on the lateral surface of the nanotube with the formation of the σ(C-F) bonds due to the covalent mixing of F 2p and C 2p _z π valence electron states.     

Towards molecular-scale electronics and biomolecular self-assembly

This paper provides an overview of recent research developments in the field of nanoelectronics with organic materials such as carbon nanotubes and DNA-templated nanowires. Carbon nanotubes and gold electrodes are chemically functionalized in order to contact carbon nanotubes by self-assembly. The transport properties of these nanotubes are dominated by charging effects and display clear Coulomb blockade behaviour. A different approach towards nanoscale electronics is based on the molecular recognition properties of biomolecules such as DNA. As an example, DNA is stretched between electrodes using a molecular combing technique. A two-step metallization procedure leads to the formation of highly conductive gold nanowires.     

Giant wave-drag enhancement of friction in sliding carbon nanotubes

Molecular dynamics simulations of coaxial carbon nanotubes in relative sliding motion reveal a striking enhancement of friction when phonons whose group velocity is close to the sliding velocity of the nanotubes are strongly excited. The effect is analogous to the dramatic increase in air drag experienced by aircraft flying close to the speed of sound but differs in that it can occur in multiple velocity ranges with varying magnitude, depending on the atomic level structures of the nanotubes. The phenomenon is a general one that may occur in other nanoscale mechanical systems.     

Some novel plane trajectories for carbon atoms and fullerenes captured by two fixed parallel carbon nanotubes

The movement of atoms and molecules at the nanoscale constitutes a fundamental problem in physics, especially following the motion of atoms in many-body systems condensing together to form molecular structures. A number of simplified nanoscale dynamical problems have been analyzed and here we investigate the classical orbiting problem around two centers of attraction at the nanoscale. An example of such a system would be a carbon atom or a fullerene orbiting in a plane which is perpendicular to two fixed parallel carbon nanotubes. We model the van der Waals forces between the molecules by the Lennard-Jones potential. In particular, the total pairwise potential energies between carbon atoms on the fullerene and the carbon nanotubes are approximated by the continuous approach, so that the total molecular energy can be determined analytically. Since we assume that such interactions occur at a sufficiently large distance, the classical two center problem analysis is legitimate to determine various novel trajectories of the atom and fullerene numerically. It is clear that the oscillatory period of the atom for some bounded trajectories reaches terahertz frequencies. We comment that the continuous approach adopted here has the merit of a very fast computational time and can be extended to more complicated structures, in contrast to quantum mechanical calculations and molecular dynamics simulations.     

Simulation of mechanical properties of carbon nanotubes with superlattice structure

The effect of radius and layer thickness on the mechanical properties of carbon nanotubes with ‘zigzag-armchair-zigzag’ superlattice structure (CNTSS) is investigated using molecular dynamics simulation method. The interactions between carbon atoms are modeled using the second-generation reactive empirical bond-order Brenner potential coupled with the Lennard-Jones potential. The results indicate that the Young's modulus of CNTSS shows a significant dependence on its radius and layer thickness. In contrast, the critical stress is insensitive to the layer thickness and radius of CNTSS. And the critical stress of CNTSS is close to that of its thicker carbon nanotubes segment. In addition, the damage modes of CNTSS depend on the connecting region due to the presence of 5–7 defects and the energy early concentrating in the junctions. The effects of the number of junctions on the mechanical properties of CNTSS are also discussed. The results indicate that the joints made in this way still have relatively high mechanical properties corresponding to that of the ideal single-walled carbon nanotube.     

Nanoscale coatings for control of interfacial bonds and nanotube growth

This paper describes the usefulness of nanoscale coatings in improving some engineering materials having porous and uneven surfaces (microcellular foam, nanofibers, nanotubes, etc.). It is shown that 3-5 nm coatings deposited in microwave plasma can influence crucial properties for a wide variety of applications. Two coatings resulting in opposite chemistries have been studied, an oxide layer that increases surface reactivity_, and a similar fluorocarbon layer that makes it inert. In-depth atomic level microscopic and spectroscopic investigations of nucleation and growth of these layers on various substrates have been reported earlier. The effectiveness of such coatings in modifying bond strength, wettability and catalytic activity of various porous and uneven carbon surfaces have been shown here. The following influences of nanoscale functional coatings have been elaborated upon: (a) modification of carbon-polymer interfaces (b) controlled metallization of carbon (c) influence of nano-coatings on catalytic activity, for formation of carbon nanotubes on larger structures.     

Strain induced correlation gaps in carbon nanotubes

We calculate the change in the correlation gap of armchair carbon nanotubes with uniaxial elastic strain. We predict that such a stretching will enlarge the correlation gap for all carbon nanotubes by a change that could be as large as several meV per percent of applied strain, in contrast with pure band structure calculations where no change for armchair carbon nanotubes is predicted. The correlation effects are considered within a self-consistent Hartree-Fock approximation to the Hubbard model with on-site repulsion only.Received: 29 December 2003, Published online: 20 April 2004PACS: 62.25. + g Mechanical properties of nanoscale materials - 71.10.Pm Fermions in reduced dimensions (anyons, composite fermions, Luttinger liquid, etc.) - 71.20.Tx Fullerenes and related materials; intercalation compounds     

Structural dependence of nonlinear elastic properties for carbon nanotubes using a continuum analysis

Based on molecular mechanics coupled with the atomistic-based continuum theory, a structural mechanics approach is presented to examine the nonlinear elastic properties of carbon nanotubes (CNTs) subjected to large axial deformations. According to molecular mechanics, the interaction force between atoms is modeled using the Morse potential. The nanoscale continuum theory is established to directly incorporate the Morse potential function into the constitutive model of CNTs. In this paper, we simulate and examine the influence of CNT structures on the stress–strain response. The linear elastic property of CNTs is independent of the helicity of the hexagonal carbon lattice along the tubes, while their nonlinear elastic behavior shows a larger chirality dependence. The present theoretical approach supplies a set of very simple formulas and is able to serve as a good approximation of the mechanical properties of CNTs. PACS 62.20.-x; 62.20.Dc; 62.25.+g     

Current nanoscience and nanoengineering at the Center for Nanoscale Science and Engineering

The Center for Nanoscale Science and Engineering (CeNSE) at the University of Kentucky is a multidisciplinary group of faculty, students, and staff, with a shared vision and cutting-edge research facilities to study and develop materials and devices at the nanoscale. Current research projects at CeNSE span a number of diverse nanoscience thrusts in bio-engineering and medicine (nanosensors and nanoelectrodes, nanoparticle-based drug delivery), electronics (nanolithography, molecular electronics, nanotube FETs), nanotemplates for electronics and gas sensors (functionalization of carbon nanotubes, aligned carbon nanotube structures for gate-keeping, e-beam lithography with nanoscale precision), and nano-optoelectronics (nanoscale photonics for laser communications, quantum confinement in photovoltaic devices, and nanostructured displays). This paper provides glimpses of this research and future directions.     

氮掺杂手性碳纳米管的电子结构和输运特性的理论研究

运用第一性原理的密度泛函理论,结合非平衡格林函数,研究了氮原子取代掺杂手性单壁(6,3)碳纳米管的电子结构和输运特性.计算结果表明:不同构形和不同数目的氮原子取代掺杂对手性碳管的输运性质有很复杂的影响.研究发现,氮原子掺杂明显改变了碳管的电子结构,使金属型手性碳管的输运性能降低,电流-电压曲线呈非线性变化,而且输运性能随着杂质原子间间距的变化而发生显著改变.在一定条件下,金属型碳管向半导体型转变. 关键词： 手性单壁碳纳米管 氮掺杂 电子结构 输运性能     

Carbon nanoribbons and nanotubes based on δ-graphyne: A first-principles study

As a stable allotropy of two-dimensional (2D) carbon materials, δ-graphyne has been predicted to be superior to graphene in many aspects. Using first-principles calculations, we investigated the electronic properties of carbon nanoribbons (CNRs) and nanotubes (CNTs) formed by δ-graphyne. It is found that the electronic band structures of CNRs depend on the edge structure and the ribbon width. The CNRs with zigzag edges (Z-CNRs) have spin-polarized edge states with ferromagnetic (FM) ordering along each edge and anti-ferromagnetic (AFM) ordering between two edges. The CNRs with armchair edges (A-CNRs), however, are semiconductors with the band gap oscillating with the ribbon width. For the CNTs built by rolling up δ-graphyne with different chirality, the electronic properties are closely related to the chirality of the CNTs. Armchair (n, n) CNTs are metallic while zigzag (n, 0) CNTs are semiconducting or metallic. These interesting properties are quite crucial for applications in δ-graphyne-based nanoscale devices.     

Experimental study of electric discharge treatment of nanodiamond particles in water

A novel type of high voltage pulsed electric discharge in water flow in a Venturi tube is proposed. The influence of the novel discharge on sizes and properties of nanodiamond particles has been studied. Experiments were carried out in water media with purified detonation nanodiamonds made impure by non-diamond carbon material. The ability of high voltage pulsed electric discharge in water to modify nanoparticle conglomerates in water solution and to relieve spherically shaped nanodiamond conglomerates from the initial mixture with non-diamond material can be seen. Prolonged treatment of the suspension made it possible to relieve primary nanodiamond crystals from conglomerates. Formation of ordered and unordered structures from primary (3?C5 nm) nanodiamond crystals has been observed. Study of the electric discharge in water was carried out at the pressure region from atmospheric down to 0.02 atm to reproduce conditions which are typical for the discharge in the Venturi tube in liquid flow and different gap lengths. Two ??types?? of discharge behavior depending on the geometry of the discharge system and other external parameters have been observed. Characteristics that are critical for understanding the behavior of the discharge in the Venturi tube in water flow have been investigated.     

Giant Auxetic Behaviour in Engineered Graphene

Graphene monolayers engineered to adopt a corrugated conformation are found to exhibit very pronounced lateral expansion characteristics upon uniaxial stretching in specific directions, i.e. giant negative Poisson's ratio (auxeticity). Such anomalous properties are manifested in‐plane and may be controlled through the shape and amplitude of the wave‐like pattern of the corrugation, which in the case of graphene may be controlled through the introduction of patterned ‘defects’. This confirms that auxeticity via corrugation can be achieved even at the nanoscale, as demonstrated here for graphene with patterned ‘defects’, suggesting that this mechanism should be operational at different scales of structures, thus providing a new blueprint for the design or manufacture of auxetic materials and metamaterials which can have tailor‐made giant negative Poisson's ratio properties.     

Fullerene-related structure of commercial glassy carbons

Glassy carbon is a technologically important material widely used in products such as electrodes and high-temperature crucibles. However, the properties which make glassy carbon so valuable in these applications are poorly understood, since its detailed atomic structure is not known. A model for the structure of glassy carbon put forward many years ago has gained wide acceptance, but appears to suffer from serious shortcomings. In particular, it fails to account for the chemical inertness of the carbon, and for its high proportion of closed porosity. Here I show, using high-resolution transmission electron microscopy, that glassy carbons obtained from commercial suppliers contain a high proportion of fullerene-related structures. On the basis of these observations, models are put forward for the structures of ‘low-temperature’ and ‘high-temperature’ glassy carbons which incorporate non-six-membered rings.