Comparative study on modification of single wall carbon nanotubes by sodium dodecylbenzene sulfonate and melamine sulfonate superplasticiser

In this work, the results of synthesis and characterization of single wall carbon nanotubes (SWCNTs) functionalized by two surfactants (sodium dodecylbenzene sulfonate and melamine sulfonate superplasticiser) have been presented. The properties of pristine and modified SWCNTs have been compared by different techniques: Raman spectroscopy, Fourier transform infrared spectroscopy (FTIR) and atomic force microscopy (AFM). Raman analysis reveals the changes in vibrational spectra of SWCNTs after modification by different surfactant molecules. FTIR analysis has shown the presence of sulfonate group which is strong evidence for nanotube modification. AFM analysis has shown separation of big single wall carbon nanotube bundles into thin bundles of them.     

Wave characteristics of single-walled fluid-conveying carbon nanotubes subjected to multi-physical fields

Wave propagation in single-walled carbon nanotubes (SWCNTs) conveying fluids and placed in multi-physical fields (including magnetic and temperature fields) is studied in this paper. The nanotubes are modelled as Timoshenko beams. Based on the nonlocal beam theory, the governing equations of motion are derived using Hamilton's principle, and then solved by Galerkin approach, leading to two second-order ordinary differential equations (ODEs). Numerical simulations are carried out to verify the analytical model proposed in the present study, and determine the influences of the nonlocal parameter, the fluid velocity and flow density, the temperature and magnetic field flux change, and the surrounding elastic medium on the wave behaviour of SWCNTs. The results show that the nonlocal parameter has a considerable influence on dynamic behaviour of the nanotube and the fluid flow inside it. The results also show that the magnetic and temperature fields play an important role on the wave propagation characteristics of SWCNTs.     

Codoping of Potassium and Bromine in Carbon Nanotubes： A Density Functional Theory Study

We investigate the co-doping of potassium and bromine in single-walled carbon nanotubes （SWCNTs） and doublewalled carbon nanotubes （DWCNTs） based on density functional theory. In the co-doped （6,0） SWCNTs, the 4s electron of potassium is transferred to nanotube and Br, leading to the n-type feature of SWCNTs. When potassium is intercalated into inner tube and bromine is put on outer tube, the positive and negative charges reside on the outer and inner tubes of the （7,0）@（16,0） DWCNT, respectively. It is expected that DWCNTs would be an ideal candidate for p-n junction and diode applications.     

Buckling analysis of carbon nanotube bundles under axial compressive,bending and torsional loadings via a structural mechanics model

A structural mechanics model is employed for the investigation of the buckling behavior of carbon nanotube bundles of three single-walled carbon nanotubes (SWCNTs) under axial compressive, bending and torsional loadings. The effects of van der Waals (vdW) forces are further modeled using a nonlinear spring element.The effects of different types of boundary conditions are studied for nanotubes with various aspect ratios. The results reveal that bundles comprising longer SWCNTs exhibit lower critical buckling load. Moreover, for the fixed-free boundary condition the rate of critical buckling load reduction is highest, while the lowest critical buckling load occurs. Simulations show good agreement between our model and molecular dynamics results.     

Resonance frequency of chiral single-walled carbon nanotubes using Timoshenko beam theory

This Letter develops a model that analyzes the resonant frequency of the chiral single-walled carbon nanotubes (SWCNTs) subjected to a thermal vibration by using Timoshenko beam model, including the effect of rotary inertia and shear deformation. The analytical solution is derived and the frequency equation is obtained. The results based on the beam model show that the frequency increases with decreasing the nanotube aspect ratio of length to diameter. In addition, the frequency obtained by Timoshenko beam model is lower than that calculated by Euler beam model. As the nanotube aspect ratio of length to diameter decreased, the discrepancy is more obvious. Furthermore, as the effect of thermal vibration increases, the frequency for chiral SWCNTs decreases.     

Comparison of modification of electronic properties of single-walled carbon nanotubes filled with metal halogenide, chalcogenide, and pure metal

In present work, thulium chloride, gallium selenide, bismuth telluride, and silver were encapsulated into the channels of single-walled carbon nanotubes (SWCNTs). The structural properties of obtained nanostructures were studied by high-resolution transmission electron microscopy, and the modification of electronic properties of nanotubes as result of filling their channels with chosen substances was investigated by Raman spectroscopy and X-ray photoelectron spectroscopy. It was shown that the electronic properties of filled SWCNTs depend on the chemical nature of incorporated materials. The encapsulation of TmCl₃ and GaSe into the carbon nanotube channels leads to acceptor doping of the SWCNTs, and this effect is more prominent for thulium chloride. The incorporation of bismuth telluride into the nanotube cavities does not result in any modification of their electronic properties. The filling of the nanotube channels with silver leads to donor doping of the single-walled carbon nanotubes.     

Mechanics and morphology of single-walled carbon nanotubes: from graphene to the elastica

Abstract

The elastica is referred to the shape of the curve into which the centreline of a flexible lamina is bent. Hence, single-walled carbon nanotubes (SWCNTs) are treated as the elastica obtained from bending of graphene. The corresponding large deformation accompanies both the material and geometrical non-linearities. The morphology of the free-standing SWCNTs such as the natural angle of twist, bond lengths, tube radius and wall thickness are determined. Moreover, it is shown that the induced self-equilibriated strain field has a remarkable impact on the mechanical behaviour of the nanotube. Utilization of an appropriate non-linear continuum constitutive relation for graphene leads to exact formulation of the governing equations of SWCNTs. Subsequently, through perturbation analysis, the asymptotic solutions of the initial elastic fields for the SWCNTs are presented. By performing ab initio calculations, the components of the fourth and sixth-order elastic moduli tensors in the constitutive model of graphene needed in this study are computed.     

Observation of fluid layering and reverse motion in double-walled carbon nanotubes

Most modelling-based research in the field of carbon nanotube-related nano-fluidics has been concerned with the fluid flow in single-walled carbon nanotubes (SWCNTs), showing that the dynamics of the channel affect the structure and behaviour of the fluid. We have extended this work by modelling the flow of Ar in a double-walled carbon nanotube, and have modelled the flow in both the inner shell and the outer annular region of such a nanotube. We have found that the flows in these channels are strongly correlated, such that the fluid moves in opposite directions in these two regions. This phenomenon can give rise to a circulatory motion which can be exploited in nano-fluidic devices. Fluid layering phenomenon, that is usually associated with the flow of fluids in nano-scale channels, is also observed. Furthermore, we have also found that the fluid velocity in dynamic channels is smaller than in static channels, in line with the findings reported for single-walled carbon nanotubes.     

水分子链受限于单壁碳纳米管结构的密度泛函理论研究

本文采用第一性原理的密度泛函理论,主要以(6,6)Armchair型,(11,0)Zigzag型单壁碳纳米管为研究对象,研究了水分子链在碳纳米管内部吸附的稳定结构,以及结合能随其结构的变化.结果表明:当水分子链受限于碳纳米管内部时,引起碳纳米管直径收缩,这主要是由于水分子链与碳纳米管之间的氢键作用以及范德华弱相互作用所引起的.随着碳纳米管半径的增加,两种单体之间的结合能逐渐减小,但当碳纳米管半径增加至6.78时,其结合能又有所增加,这是由于在优化过程中,水分子链单体之间的氢键作用大于水分子链与碳纳米管之 关键词： 水分子链/单壁碳纳米管 密度泛函理论 结构稳定性     

Atomistic Failure Mechanism of Single Wall Carbon Nanotubes with Small Diameters

Single wall carbon nanotubes with small diameters （〈 5.0 A） subjected to bending deformation are simulated by orthogonal tight-binding molecular dynamics approach. Based on the calculations of C-C bond stretching and breaking in the bending nanotubes, we elucidate the atomistic failure mechanisms of nanotube with small diameters. In the folding zone of bending nanotube, a large elongation of C-C bonds occurs, accounting for the superelastic behaviour. The C-C bonds parallel to the axis direction of nanotube are broken firstly due to the sustained longitudinal stretching strain, giving rising to forming one-notch or two-notch bond-breaking mode depending on nanotube chirMities. The direct bond-breaking mechanism is responsible for the brittle fracture behaviour of nanotubes with small diameters.     

Encapsulation of lamivudine into single walled carbon nanotubes: A vdW-DF study

To explore a suitable carrier for lamivudine drug, the incorporation of lamivudine inside the single walled carbon nanotubes (SWCNTs) has been investigated by using first-principles van der Waals density functional (vdW-DF) calculations. The obtained binding energies reveal that lamivudine prefers to be encapsulated into the metallic nanotubes with diameter of about 13 Å. Semiconducting SWCNTs exhibit slightly weaker interaction strength with the lamivudine in comparison with the metallic counterparts. However, the calculated binding energies for both considered nanotubes are typical for the physisorption. The influence of nanotube length on the lamivudine incorporation inside the various considered nanotubes has also been investigated and the results show that it plays an important role in the encapsulation process. The electronic structures analysis for the energetically most favorable complexes reveal that incorporated lamivudine changes slightly the electronic properties of SWCNTs. This indicates that there is no considerable hybridization between the corresponding orbitals and the weak interaction obtained quantitatively in terms of binding energies.     

单壁BN纳米管和碳纳米管物理吸附储氢性能的理论对比研究

采用巨正则蒙特卡罗方法(GCMC)研究了单壁氮化硼纳米管(SWBNNTs)和单壁碳纳米管(SWCNTs)的物理吸附储氢性能,主要对比研究了纳米管的管径、温度和手性对二者物理吸附储氢量的影响. 研究结果表明：在低温下,SWBNNTs的物理吸附储氢性能优于相应的SWCNTs;但是随着温度的升高,二者的物理吸附储氢性能差别越来越小,在常温下,SWBNNTs不具备有比SWCNTs更强的物理吸附储氢性能,而是和相同条件下的SWCNTs相差不大,只是在高压下的物理吸附储氢量稍稍大于SWCNTs,并给出了合理的理论解释 关键词： 巨正则蒙特卡罗方法(GCMC) 单壁氮化硼纳米管(SWBNNTs) 单壁碳纳米管(SWCNTs) 储氢     

Electrical transport characteristic of carbon nanotube after mass-separated ultra-low-energy oxygen ion beams irradiation

Mass-separated ultra-low-energy oxygen ion beams were irradiated to the single-walled carbon nanotubes (SWCNTs) under an ultra-high-vacuum pressure of 10⁻⁷ Pa for the purpose of achieving n-type conduction of nanotubes. The ion beam energy was 25 eV, which was close to the displacement energy of graphite. The incident angle of the ion beam was normal to the target nanotube. The ion dose ranged from 3.3 × 10¹¹ to 3.8 × 10¹² ions/cm². The structure of SWCNTs after the ion irradiation was investigated. The CNTs still have a clear single-walled structure after the ion irradiation. The graphite structure is distorted and some defects are induced in the nanotube by the oxygen irradiation. The oxygen ions with the ion energy of 25 eV are irradiated to the field effect transistor (FET) device with the nanotube channel. The n-type characteristic appears upon the oxygen ion irradiation, and the device exhibits ambipolar behavior. The defects induced by the ion irradiation may act as the n-type dopants.     

Adsorption on the carbon nanotubes

Adsorption on single walled carbon nanotubes (SWCNTs) is a subject of growing experimental and theoretical interest. The possible adsorbed patterns of atoms and molecules on the single-walled carbon nanotubes vary with the diameters and chirality of the tubes due to the confinement. The curvature of the carbon nanotube surface enlarges the distance of the adsorbate atoms and thus enhances the stability of high coverage structures of adsorbate. There exist two novel high-coverage stable structures of potassium adsorbed on SWCNTs, which are not stable on graphite. The electronic properties of SWCNTs can be modified by adsorbate atoms and metal-semiconductor and semiconductor-semi-conductor transitions can be achieved by the doping of alkali atoms.     

Mechanical properties of nickel-coated single-walled carbon nanotubes and their embedded gold matrix composites

The effects of nickel coating on the mechanical behaviors of armchair single-walled carbon nanotubes (SWCNTs) and their embedded gold matrix composites under axial tension are investigated using molecular dynamics (MD) simulation method. The results show that the Young's moduli and tensile strength of SWCNTs obviously decrease after nickel coating. For armchair SWCNTs, the decreased ratio of the Young's moduli of SWCNTs with smaller radius is larger than that of SWCNTs with larger radius. A comparison is made between the response to Young's modulus of a composite with parallel embedded nanotube and the response of a composite with vertically embedded nanotube. The results show that the uncoated SWCNT can enhance the Young's modulus of composite under the condition of parallel embedment, but such improvement disappears under the condition of vertical embedment because the interaction between SWCNT and gold matrix is too weak for effective load transfer. However, the nickel-coated SWCNT can indeed significantly improve the composite behavior.     

Sidewall fluorination and hydrogenation of single-walled carbon nanotubes: a density functional theory study

The fluorination and hydrogenation reactions on (6, 6) and (10, 0) single-walled carbon nanotubes (SWCNTs) have been examined via computing the reaction energy for the chemisorption. The examined nanotubes have comparable lengths and diameters, with or without Stone-Wales defects on the sidewall. The two fluorine or hydrogen atoms are anchored to the external walls of the SWCNTs. The computed chemisorption energies of these virtual reactions reveal that the fluorination and hydrogenation of the nanotubes are moderately sensitive to the nanotube chirality and the sidewall topology, and the (10, 0) SWCNT with Stone-Wales defect can be easily fluorinated and hydrogenated.      

Interaction of Methane with Single-Walled Carbon Nanotubes： Role of Defects,Curvature and Nanotubes Type

We investigate the interaction of single-walled carbon nanotubes （SWCNTs） and methane molecule from the first principles. Adsorption energies are calculated, and methane affinities for the typical semiconducting and metallic nanotubes are compared. We also discuss role of the structural defects and nanotube curvature on the adsorption capability of the SWCNTs. We could observe larger adsorption energies for the metallic CNTs in comparison with the semiconducting CNTs. The obtained results for the zig zag nanotubes with various diameters reveal that the adsorption energy is higher for nanotubes with larger diameters. For defected tubes the adsorption energies are calculated for various configurations such as methane molecule approaching to the defect sites pentagon, hexagon, and heptagon in the tube surface. The results show that the introduce defects have an important contribution to the adsorption mechanism of the methane on SWNTs.     

Effects of temperature and vacancy defects on tensile deformation of single-walled carbon nanotubes

This study adopts the Tersoff-Brenner interaction potential function in a series of molecular dynamic (MD) simulations which investigate the mechanical properties under tensile loading of (10,0) zigzag, (8,3) chiral and (6,6) armchair single-walled carbon nanotubes (SWCNTs) of similar radii. The Young's modulus values of the (10,0), (8,3) and (6,6) nanotubes are determined to be approximately 0.92, 0.95, and 1.03 TPa, respectively. Of these nanotubes, the results reveal that the (6,6) nanotube possesses the best tensile strength and toughness properties under tension. Although it is noted that under small tensions, the mechanical properties such as Young's modulus are essentially insensitive to helicity, under larger plastic deformations, they may be influenced by helicity effects. Finally, the simulations demonstrate that the values of the majority of the considered mechanical properties decrease with increasing temperature and increasing vacancy percentage.     

Fabrication and characterization of suspended single-walled carbon nanotubes

Suspended single-walled carbon nanotubes (SWCNTs) between SiO₂ pillars via a direct lithographic route using a simple mixture of catalyst precursor [Co(III) acetylacetonate, Co(acac)₃] and conventional electron beam resist (ma-N2403) were fabricated. The catalytic electron beam resist (Cat-ER) layer plays dual roles as a catalyst and a resist layer for the growth and alignment of CNTs, respectively. The structure of the grown nanotube was characterized by Raman spectroscopy (633 nm laser excitation). Nanotubes grown from Cat-ER with Co(acac)₃ show the typical Raman spectra of SWCNTs which are characterized by the strong tangential bands near to 1590 cm⁻¹ and radial breathing modes (RBMs) in the low frequency region (<300 cm⁻¹). The calculated diameter of the probed nanotubes individually corresponds to the range 0.86-1.77 nm.     

Selective growth, characterization, and field emission performance of single-walled and few-walled carbon nanotubes by plasma enhanced chemical vapor deposition

Single-walled carbon nanotubes (SWCNTs) and few-walled carbon nanotubes (FWCNTs) have been selectively synthesized by plasma enhanced chemical vapor deposition at a relative low temperature (550 °C) by tuning the thickness of iron catalyst. The parametric study and the optimization of the nanotube growth were undertaken by varying inductive power, temperature, catalyst thickness, and plasma to substrate distance. When an iron film of 3-5 nm represented the catalyst thickness for growing FWCNT arrays, SWCNTs were synthesized by decreasing the catalyst thickness to 1 nm. The nanotubes were characterized by field emission scanning electron microscopy, transmission electron microscopy, and Raman spectroscopy. Electron field emission properties of the nanotubes indicate that the SWCNTs exhibit lower turn-on field compared to the FWCNTs, implying better field emission performance.