嵌入锂原子的zigzag型单壁碳纳米管的电子传导特性

运用基于第一性原理的密度泛函理论（DFT）的非平衡格林函数（NEGF）方法对Li原子嵌入后的zigzag型单壁碳纳米管(SWCNT)的电子输运性质进行了研究.在构建和优化了Li原子嵌入的zigzag型单壁碳纳米管的电子输运模型后,研究了该系统的电子传输概率、能态密度、电子透射谱,还研究了电子能量和偏置电压设置与变化对其电子输运特性的影响.结果显示zigzag型单壁碳纳米管嵌入Li原子后,电子输运特性发生了较大变化,具有电子输运拓宽效应和量子台阶复苏效应. 关键词： Li原子 碳纳米管 电子输运 拓宽效应     

基于非局部弹性理论的单壁碳纳米管轴向受压屈曲研究

基于非局部弹性理论，在考虑小尺度效应影响的情况下，建立了单壁碳纳米管在均匀轴向外 部压力下的壳体模型. 得到了单壁碳纳米管的轴向受压屈曲的临界条件，验证了小尺度效应 对纳米管轴向受压屈曲的影响. 经典的壳体模型理论由于没有考虑小尺度效应影响而导致碳 纳米管轴向屈曲临界压力值偏高. 关键词： 非局部弹性理论 碳钠米管 小尺度效应 轴向受压     

Molecular dynamics of reactions between (4,0) zigzag carbon nanotube and hydrogen peroxide under extreme conditions

ABSTRACT

Single-wall carbon nanotubes (CNTs) have been suggested as potential materials for use in next-generation gas sensors. The sidewall functionalisation of CNTs facilitates gas molecule adsorption. In this study, density functional theory (DFT)-based ab initio molecular dynamics simulations are performed for a periodic zigzag single-wall (4,0) CNT surrounded by a monolayer of hydrogen peroxide molecules in an attempt to find conditions that favour sidewall functionalisation. The dependency of dynamics on charge states of the system is examined. It is found negative charges favour reactions that result in the functionalisation of the CNT. First principles molecular dynamics of defect formation yields chemically reasonable structure of stable defects, which can be reproduced in CNTs of any diameter and chirality. The explored hydroxyl and hydroperoxyl defects increase conductivity in a large diameter (10,0) CNT, while decrease conductivities in a small diameter (4,0) CNT.     

Spin transport properties of a carbon nanotube/zigzag graphene nanoribbon junction: a first principles investigation

A carbon nanotube (CNT)/zigzag graphene nanoribbons (ZGNRs) junctions has been proposed and investigated by first-principles calculations. The results show that large spin polarization of currents would be achieved when only one edge of ZGNR is coupled to the other lead. By virtue of spatial separation of edge state in two spin channel, one of those channels is opened at certain energy range and gives rise to spin-polarized currents under a low bias. This feature is stable whenever the ZGNR lead is under the antiferromagnetic ground states or is under the ferromagnetic states. Our findings indicate that this approach is simple and efficient for spintronics design.     

曲率对Rh在锯齿型单壁碳纳米管内外吸附影响的研究

利用密度泛函理论系统的研究了单壁碳纳米管的曲率对Rh原子在锯齿型碳管内外吸附行为的影响,发现Rh原子在管外吸附比管内稳定;随着碳管管径的增加,曲率减小,管内外吸附能的差值逐渐减小,接近Rh原子在石墨烯上的吸附能.电荷密度分析表明,由于卷曲效应使碳纳米管管外的电荷密度大于管内,随着曲率减小,这种差别逐渐减小.管内外吸附R...     

Electronic properties of a silicon carbide nanotube under uniaxial tensile strain: a density function theory study

The electronic properties of an armchair (4,4) single-walled silicon carbide nanotube (SWSiCNT) with the length and diameter of 22.4 and 6.93 Å, respectively under different tensile strains are investigated by density functional theory (DFT) calculation. The change of highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gap of the nanotube has been observed during the elongation process. Our results show that the gap will significantly decrease linearly with the increase of axial strain. Two different slopes are found before and after an 11% strain in the profiles of the HOMO–LUMO gap. The radial buckling has been performed to investigate the radial geometry of nanotube. The partial density of states (PDOS) of two neighboring Si and C atoms of the nanotube are further studied to demonstrate the strain effect on the electronic structure of SiC nanotube. The PDOS results exhibit that the occupied states of Si atom and the unoccupied states of C atom are red-shifted and blue-shifted under stretching, respectively. Mulliken charge analysis reveals that Si and C atoms will become less ionic under the larger strain. The electron differences of silicon carbide nanotube (SiCNT) on tensile loading are also studied.     

Electronic properties of a zinc oxide nanotube under uniaxial tensile strain: a density functional theory study

In this article, density functional theory calculations were employed to investigate the electronic properties of (4,4) armchair zinc oxide single-walled nanotubes (ZNONTs) under uniaxial mechanical deformations. It was found that the highest-occupied molecular orbital and the lowest-unoccupied molecular orbital gap and the value of radial buckling will both decrease linearly with the increase of axial strain. The elongation of the ZNONT mainly originates from the decrease and increase of two characteristic bond angles rather than Zn–O ionic bond elongation. This mechanical behavior is very different from the uniaxial tensional processes of carbon nanotubes and silicon carbide nanotubes formed by covalent bonds. The partial densities of states of the Zn atom and O atom show that the unoccupied states are gradually left-shifted as ZNONT elongates from 0 to 15%. Neither Mulliken charge nor deformation density clearly changes with the different tension strains. Bond order analysis also indicates the bonding strength will decrease as the strain increases from 0 to 15%.     

Measuring the thermal conductivity of a single carbon nanotube

Although the thermal properties of millimeter-sized carbon nanotube mats and packed carbon nanofibers have been readily measured, measurements for a single nanotube are extremely difficult. Here, we report a novel method that can reliably measure the thermal conductivity of a single carbon nanotube using a suspended sample-attached T-type nanosensor. Our experimental results show that the thermal conductivity of a carbon nanotube at room temperature increases as its diameter decreases, and exceeds 2000 W/mK for a diameter of 9.8 nm. The temperature dependence of the thermal conductivity for a carbon nanotube with a diameter of 16.1 nm appears to have an asymptote near 320 K. The present method is, in principle, applicable to any kind of a single nanofiber, nanowire, and even single-walled carbon nanotube.     

Structure and electronic properties of a heterojunction between a single wall carbon nanotube and a TiC cluster

Atomic structures and electronic properties of heterojunctions of Ti-TiC and TiC-single wall carbon nanotube, Ti₄₈-Ti₁₉C₂₆ and Ti₁₉C₂₄-C₃₀, are studied by the first principles calculation based on the density functional theory. At the junctions, these substrates are smoothly connected with each other and keep their original structures and electronic properties. The structures of the junctions obtained in the present work give a realistic model to ab initio study for electronic transport properties through the junction of a carbon nanotube and an electrode.     

Surface diffusion of carbon atom and carbon dimer on Si(0 0 1) surface

Carbon (C) atom and carbon dimer (C2) are known to be the main projectiles in the deposition of diamond-like carbon (DLC) films. The adsorption and diffusion of the C adatom and addimer (C2) on the fully relaxed Si(0 0 1)-(2 × 1) surface was studied by a combination of the molecular dynamics (MD) and Monte Carlo (MC) simulation. The adsorption sites of the C and C2 on the surface and the potential barriers between these sites were first determined using the semi-empirical many-body Brenner and Tersoff potential. We then estimated their hopping rates and traced their pathways. It is found that the diffusion of both C and C2 is strongly anisotropic in nature. In addition, the C adatom can diffuse a long distance on the surface while the adsorbed C2 is more likely to be confined in a local region. Thus we can expect that smoother films will be formed on the Si(0 0 1) surface with single C atoms as projectile at moderate temperature, while with C2 the films will grow in two-dimensional islands. In addition, relatively higher kinetic energy of the projectile, say, a few tens of eV, is needed to grow DLC films of higher quality. This is consistent with experimental findings.     

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.     

Transitions in an atom moving close to the surface of a carbon nanotube

The phenomena occurring during atom channeling in a carbon nanotube have been considered. The applicability of first-order perturbation theory has been analyzed.     

Towards the demonstration of actuator properties of a single carbon nanotube

Owing to its huge elastic modulus, good conductivity and large free surface area per mass, a single carbon single-walled nanotube (SWNT) should present optimal intrinsic actuation properties. Our aim is to demonstrate the viability of such a single nanotube-based actuator (“nano-actuator”). To achieve this goal, the primary focus was on how to obtain and manipulate an isolated and suspended SWNT. Several strategies have been attempted to produce such nanotubes (NTs), among them the “stamping” of tubes on functionalised substrates, or the direct growth of tubes from an oxide catalyst layer on a pre-designed substrate. Characterisation of these structures was carried out by atomic force microscopy, scanning electron microscopy and transmission electron microscopy. Manipulation of NT on flat surfaces was first demonstrated, before attempts were made to probe the suspended NTs. The final and most important step will be the use of an atomic force microscope to probe the deformation of the nanotube which should occur under a bias voltage in an electrochemical cell.     

Estimating the ionization time of a hydrogen atom during its motion in a carbon nanotube

The processes in a hydrogen atom moving at a certain velocity along a row of atoms in a carbon nanotube are considered. The change in the atomic state is calculated by numerically solving the nonstationary Schr?dinger equation. The ionization time of the atom is estimated.     

Elastic behavior of a screw dislocation in the wall of a hollow nanotube

The elastic behavior of a screw dislocation lying in the wall of a hollow cylindrical nanotube is studied theoretically. The corresponding boundary-value problem of the classical theory of elasticity is formulated and solved (for stresses) for a linear elastically isotropic or transversely isotropic body. The elastic energy of the nanotube with the dislocation and the image force exerted on this dislocation by the inner and outer nanotube surfaces are calculated. The internal space of the nanotube is shown to cause the following qualitative differences in the dislocation stress-field distribution: a change in the sign of stress-tensor components near the inner nanotube surface, a high stress concentration at this surface, and a strong stress gradient at this surface. The dislocation has only one position of unstable equilibrium in the nanotube wall, which is always shifted toward the inner nanotube surface. As the internal-space radius increases, the dislocation energy decreases and the position of its equilibrium shifts toward the outer nanotube surface; in the limiting case of a flat plate, it reaches the center of the plate. Near the nanotube free surfaces, the image force on the dislocation is large and can substantially affect the dislocation behavior.     

Photon antibunching in the photoluminescence spectra of a single carbon nanotube

We report the first observation of photon antibunching in the photoluminescence from single carbon nanotubes. The emergence of a fast luminescence decay component under strong optical excitation indicates that Auger processes are partially responsible for inhibiting two-photon generation. Additionally, the presence of exciton localization at low temperatures ensures that nanotubes emit photons predominantly one by one. The fact that multiphoton emission probability can be smaller than 5% suggests that carbon nanotubes could be used as a source of single photons for applications in quantum cryptography.     

Ab initio investigation of oxygen adsorption on the stability of carbon nanotube field effect transistors (CNTFETs)

The influence of oxygen on carbon nanotube field effect transistors (CNTFETs) produced by the charge transfer doping technique, using triethyloxonium hexachloroantimonate ([ (C₂H₅)₃O]⁺[SbCl₆]^?) is reported. Using ab initio density functional theory (DFT), it is suggested that the adsorption of oxygen on the surface of a functionalized carbon nanotube (CNT) could influence both the chemical and electrical stability of this device. Reduced doping is also observed as a consequence of the oxygen adsorption, which could possibly result in a small increase in the Schottky barrier height (SBH) at the metal (source and drain) electrodes.     

Magnetic properties and electronic structures of hcp Fe,Co and Ni nanowires encapsulated in a zigzag (12,0) BN nanotube

The magnetic properties and electronic structures of ferromagnetic nanowires (FM=Fe, Co and Ni) encapsulated inside a zigzag (12,0) boron nitride nanotube (BNNT) are investigated by first-principle calculations. The relaxed geometry structures of FM/BNNT systems have only slightly changed. Formation energy analysis shows that the combining processes of Co/BNNT and Ni/BNNT systems are exothermic, and therefore the Co and Ni nanowires can be encapsulated into a semiconducting zigzag (12,0) BNNT and form stable hybrid structures. The charges are transferred from ferromagnetic nanowires to more electronegative BNNTs, and the formed FM–N bonds have covalent bond characteristics. The magnetic moments of FM/BNNT systems are smaller than those of the freestanding ferromagnetic nanowires, especially for the atoms on the outermost shell of the nanowires. The stable FM/BNNT systems exhibit higher magnetic moments, which can be useful for a wide variety of next-generation nanoelectronic device components.     

Saturable absorber using single wall carbon nanotube-poly (vinylalcohol) deposited by the vertical evaporation technique

We employed a vertical evaporation technique to fabricate saturable absorbers by embedding single wall carbon nanotubes (SWCNT) in polymer (vinylalcohol). Two fast recovery time constants, 250 fs and 1.13 ps, respectively, were measured for the absorbers using a transient absorption experimental setup. The saturation intensity of the absorber was found to be 300-400 μJ/cm² at 1060 nm, and a modulation depth as high as 3.5% was achieved.