Transport of liquid mercury under pressure in double-walled carbon nanotubes

In this paper, transport of liquid mercury under pressure through double-walled carbon nanotubes is studied using classical molecular dynamics simulations in conjunction with a pressure control model. The results indicate that wetting of double-walled carbon nanotubes by mercury occurs above a threshold pressure of liquid mercury. Liquid mercury can be transported through the inner tube of double-walled carbon nanotubes with the continuous increase of its pressure. The threshold pressure of liquid mercury decreases and the transport efficiency increases greatly with enlarging the inner tube size. The space between the two walls of double-walled carbon nanotubes can also transport the liquid mercury while the distance between the two walls is much larger than the radius of the inner tube. Transport efficiency of double-walled carbon nanotubes is a little lower than that of single-walled carbon nanotubes while double-walled carbon nanotubes transport liquid more steadily than single-walled carbon nanotubes.     

Molecular dynamics simulations of electrowetting in double-walled carbon nanotubes

On the basis of the atomistic simulations of electrowetting in single-walled carbon nanotubes, electrowetting of double-walled carbon nanotubes by mercury is studied using classical molecular dynamics simulations. Wetting of double-walled carbon nanotubes by mercury occurs above a threshold size of inner tube when the voltage is applied on the outer tube, but no wetting phenomenon appears when the voltage is applied on the inner tube. The filling rate increases greatly with enlarging the inner tube size. The space between the two walls of double-walled carbon nanotubes cannot be filled by mercury during electrowetting process.     

双壁碳纳米管电浸润现象的分子动力学模拟

在单壁碳纳米管电浸润现象原子模拟的基础上,对双壁碳纳米管的电浸润现象进行了计算机模拟.运用经典分子动力学方法结合一个宏观的电毛细管模型模拟了双壁碳纳米管在水银中的电浸润过程,对不同内管尺寸情况下的浸润现象作了研究和比较.计算结果表明双壁碳管和单壁碳管的电浸润过程存在很大的不同,双壁碳管的内管在电浸润过程中起到重要的作用：当改变双壁碳管中内管的尺寸时,浸润现象会产生很大的改变. 关键词： 双壁碳纳米管 电浸润 分子动力学     

Surface exciton-plasmons and optical response of small-diameter carbon nanotubes

We study theoretically the interactions of excitonic states with surface electromagnetic modes of small-diameter (≲1 nm) semiconducting single-walled carbon nanotubes. We show that these interactions can result in strong exciton-surface-plasmon coupling. The exciton absorption lineshape exhibits the line (Rabi) splitting ∼0.1–0.3 eV as the exciton energy is tuned to the nearest interband surface plasmon resonance of the nanotube so that the mixed strongly coupled surface plasmon-exciton excitations are formed. We discuss possible ways to bring the exciton in resonance with the surface plasmon. The exciton-plasmon Rabi splitting effect we predict here for an individual carbon nanotube is close in its magnitude to that previously reported for hybrid plasmonic nanostructures artificially fabricated of organic semiconductors deposited on metallic films. We expect this effect to open up paths to new tunable optoelectronic device applications of semiconducting carbon nanotubes.     

Electron-energy characteristics of double-walled carbon nanotubes doped with alkali metal atoms

A computational scheme based on density functional theory adapted for systems with translational symmetry is applied to calculating the electronic structure and energy spectrum of double-walled carbon nanotubes doped with alkali metal atoms (Li, Na, and K). The specific features of the electron-energy characteristics, including the potential curves for the interaction of nanotubes with “guest” atoms moving in the radial direction or along the circumference of the tube, are established. It is shown that doped double-walled nanotubes have an increased electron emissivity.     

4A碳纳米管及相关结构的嵌锂特性(英文)

碳纳米管独特的一维结构和强烈的卷曲效应为外来原子提供了理想的嵌入通道。本文全面总结了近年来我们对直径仅为4A的三种单壁碳纳米管嵌锂特性的密度泛函研究工作。我们具体讨论了体系嵌锂后的结构、能量、电子、电化学等特性。由于这些超小直径的碳纳米管最初合成于沸石晶体的纳米管道,我们也讨论了碳纳米管?沸石晶体复合体系的嵌锂特性。另外,我们还研究了由(5,0)和(14,0)碳纳米管组成的双壁碳纳米管体系的嵌锂特性。我们的理论计算表明,超小直径碳纳米管及相关结构作为锂离子电池负极材料具有很好的应用前景。     

Nonlocal shear deformable shell model for thermal postbuckling of axially compressed double-walled carbon nanotubes

An investigation is reported of the thermal buckling and postbuckling of axially compressed double-walled carbon nanotubes (CNTs) subjected to a uniform temperature rise. The double-walled carbon nanotube is modeled as a nonlocal shear deformable cylindrical shell, which contains small-scale effects and van der Waals interaction forces. The governing equations are based on higher order shear deformation shell theory with a von Kármán–Donnell-type of kinematic nonlinearity and include thermal effects. Temperature-dependent material properties, which come from molecular dynamics (MD) simulations, and an initial point defect, which is simulated as a dimple on the tube wall, are both taken into account. The small-scale parameter, e ₀ a, is estimated by matching the buckling temperature of CNTs observed from the MD simulation results with the numerical results obtained from the nonlocal shear deformable shell model. The numerical illustrations concern the thermal postbuckling response of perfect and imperfect, single- and double-walled CNTs with different values of compressive load ratio. The results show that buckling temperature and postbuckling behavior of nanotubes are very sensitive to the small-scale parameter. The results reveal that temperature-dependent material properties have a significant effect on the thermal postbuckling behavior of both single- and double-walled CNTs.     

Gate-dependent magnetoresistance phenomena in carbon nanotubes

We report on the first experimental study of the magnetoresistance of double-walled carbon nanotubes under a magnetic field as large as 50 T. By varying the field orientation with respect to the tube axis, or by gate-mediated shifting the Fermi level position, evidence for unconventional magnetoresistance is presented and interpreted by means of theoretical calculations.     

Electric field enhancement in field-emission cathodes based on carbon nanotubes

The problem of determining the field enhancement factor in field-emission cathodes based on carbon nanotubes (CNTs) is considered. The electrostatic problem of finding the field enhancement factor for nanotubes with different shapes of the tip as a function of the angle the nanotube makes with the cathode surface and of the interelectrode spacing is solved. The dependence of the electric field enhancement factor on the spacing between vertically oriented nanotubes constituting an array is derived. Making allowance for this dependence gives an optimal value of the surface density of nanotubes in the array at which the emission current density is maximal. The I—V characteristic of CNT-based cathodes is studied with regard to the statistical straggling of their orientation angles. This I—V characteristic is compared with the characteristic obtained with regard to the statistical straggling of the CNT geometrical parameters.     

Dynamical parametric instability of carbon nanotubes under axial harmonic excitation by nonlocal continuum theory

Structures under parametric load can be induced to the parametric instability in which the excitation frequency is located the instability region. In the present work, the parametric instability of double-walled carbon nanotubes is studied. The axial harmonic excitation is considered and the nonlocal continuum theory is applied. The critical equation is derived as the Mathieu form by the Galerkin's theory and the instability condition is presented with the Bolotin's method. Numerical calculations are performed and it can be seen that the van der Waals interaction can enhance the stability of double-walled nanotubes under the parametric excitation. The parametric instability becomes more obvious with the matrix stiffness decreasing and small scale coefficient increasing. The parametric instability is going to be more significant for higher mode numbers. For the nanosystem with the soft matrix and higher mode number, the small scale coefficient and the ratio of the length to the diameter have obvious influences on the starting point of the instability region.     

Quasiparticle energies,excitonic effects and optical absorption spectra of small-diameter single-walled carbon nanotubes

We present a first-principles study of the effects of many-electron interactions on the optical properties of single-walled carbon nanotubes. Motivated by recent experiments, we have carried out ab initio calculations on the single-walled carbon nanotubes (3, 3), (5, 0) and (8, 0). The calculations are based on a many-body Greens function approach in which both the quasiparticle (single-particle) excitation spectrum and the optical (electron–hole excitation) spectrum are determined. We show that the optical spectrum of both the semiconducting and metallic nanotubes studied exhibits important excitonic effects due to their quasi-one-dimensional nature. Binding energies for excitonic states range from zero for the metallic (5, 0) tube to nearly 1 eV for the semiconducting (8, 0) tube. Moreover, the metallic (3, 3) tube possesses exciton states bound by nearly 100 meV. Our calculated spectra explain quantitatively the observed features found in the measured spectra. PACS 78.67.Ch; 71.35.Cc; 73.22.-f     

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.     

Electrical conductivity of double-walled carbon nanotubes in the framework of the Hubbard model

The electrical conductivity of double-walled carbon nanotubes of the “armchair” type with the ABAB packing of layers is investigated theoretically. The temperature dependences of the longitudinal electrical conductivity σ(T) for a number of double-walled carbon nanotubes, such as the (3, 3)@(8, 8), (5, 5)@(10, 10), (8, 8)@(13, 13), (10, 10)@(15, 15), and (15, 15)@(20, 20) nanotubes, are obtained in the framework of the Hubbard model with the use of the Green’s function method. It is revealed that the dependences of the electrical conductivity for single-walled and double-walled carbon nanotubes exhibit different behavior in the temperature range from 30 to 60 K. In particular, the dependence of the electrical conductivity for the double-walled carbon nanotubes flattens out in this temperature range.     

Nanotube nanoscience: A molecular-dynamics study

Carbon nanotubes, fullerenes, and other nanostructured carbon materials are now the most important material phases in the field of nanoscience and nanotechnology. We study the structural stabilities and the interconversion of carbon nanotubes and various other carbon nanostructured phases at elevated temperatures as well as under high pressure using the molecular dynamics method combined with a newly parametrized transferable tight-binding model. The model can deal with not only sp² and sp³ covalent bonds but also the interaction between sp² layers, which plays an important role in the structural and electronic properties of carbon nanostructured materials. It is found that, during a thermal transformation process of carbon nanotubes with C₆₀ fullerenes trapped inside into double-walled carbon nanotubes, the outer carbon-nanotube wall is chemically active and forms covalent bonds with inner carbon atoms, and that most vacancies on the initially imperfect outer tube wall are eventually filled with atoms migrated from inner fullerenes. It is also found that external pressure of about 20 GPa induces a variety of structural transformations in carbon nanostructures. On the other hand, pressure of 30 GPa or higher usually results in sp³-rich amorphous carbon materials. Finally, the rotational interlayer friction force in double-walled carbon nanotubes is studied for the system of (4,4)@(9,9), and the torque of the friction force per unit area acting on each nanotube of the system is found to be as small as . This small value indicates the importance of carbon nanostuctured materials not only for nanoelectronics but also for nanometer-scale machines in the future.     

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.     

Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes

Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface—Sc atom binding energy is substantially lower.     

Third-order nonlinear optical response in double-walled carbon nanotubes

Resonant behavior and magnitudes of third-order nonlinear optical susceptibilities in double-walled carbon nanotubes (DWNTs) have been investigated by means of femtosecond pump-probe spectroscopy with different pump-photon energies. With the selective excitation of the E₂₂ exciton transition of the inner tubes labeled by the chiral vector indices (7,5) and (7,6), the imaginary part of nonlinear susceptibility Imχ⁽³⁾ has shown the resonant enhancement compared with the case of the nonresonant excitation of the specific tube. The nonlinear response signal at the E₂₂ transition energy of the (8,7) tube has been also enhanced for the excitation of the G-band phonon sideband of its E₂₂ transition. This result is consistent with the phonon-mediated nonlinear optical process observed for the E₂₂ transitions in single-walled carbon nanotubes (SWNTs). It has been also found that the values of the figure of merit Im χ⁽³⁾/α (α: absorption coefficient) of the inner tubes in DWNTs are smaller than those of the corresponding SWNTs, which is interpreted in terms of decay time shortening due to the energy relaxation between the inner and outer tubes.     

Enhanced ductile behavior of tensile-elongated individual double-walled and triple-walled carbon nanotubes at high temperatures

We report exceptional ductile behavior in individual double-walled and triple-walled carbon nanotubes at temperatures above 2000 degrees C, with tensile elongation of 190% and diameter reduction of 90%, during in situ tensile-loading experiments conducted inside a high-resolution transmission electron microscope. Concurrent atomic-scale microstructure observations reveal that the superelongation is attributed to a high temperature creep deformation mechanism mediated by atom or vacancy diffusion, dislocation climb, and kink motion at high temperatures. The superelongation in double-walled and triple-walled carbon nanotubes, the creep deformation mechanism, and dislocation climb in carbon nanotubes are reported here for the first time.     

Curvature-induced metallization of double-walled semiconducting zigzag carbon nanotubes

We report total-energy electronic-structure calculations that provide energetics and electronic structures of double-walled carbon nanotubes consisting of semiconducting (n,0) nanotubes. We find that optimum spacing between the walls of the nanotubes is slightly larger than the interlayer spacing of the graphite. We also find that the electronic structures of the double-walled nanotubes with the inner (7,0) nanotube are metallic with multicarrier characters in which electrons and holes exist on inner and outer nanotubes, respectively. Interwall spacing and curvature difference are found to be essential for the electron states around the Fermi level.