Terahertz current oscillations in single-walled zigzag carbon nanotubes

We report time-dependent terahertz current oscillations on an n=10 single-walled zigzag carbon nanotube (CNT) that is 100 nm long. To obtain transport characteristics in this CNT, we developed an ensemble Monte Carlo (MC) simulator, which self-consistently calculates the electron transport and electrical potential. The ensemble MC simulations indicate that, under certain dc bias and doping conditions, the average electron velocity and concentration oscillate. This leads to current oscillations in space and time, on the tube, and at the contacts. We attribute this to accumulation and depletion of the CNT electrons at different locations on the tube, giving rise to low and high density electron regions. These local dipoles are a result of intra- and intersubband scatterings and different subband dispersion relations. This in turn forms propagating dipoles and current oscillations.     

Electromagnetic solitons in bundles of zigzag carbon nanotubes

The possibility of forming solitons in zigzag carbon nanotubes is investigated using the coupled equations for the classical function of the electron distribution and the Maxwell equations for an electromagnetic field. It is demonstrated that the solitons are generated as a result of correlated changes in the classical distribution function and the electric field induced by nonequilibrium electrons of a carbon nanotube. The effective equation describing the dynamics of the electromagnetic field is derived. The existence of solitons is confirmed by the results of numerical calculations. The characteristics of solitons are investigated as a function of the diameter of zigzag carbon nanotubes.     

Electronic properties of multi-defected zigzag carbon nanotubes

Electronic properties of multi-defected zigzag single-walled carbon nanotubes are investigated by use of the tight-binding Green's function method. The Stone-Wales defects and the vacancies are considered. We find that the conductance sensitively depends on the realistic defect configurations for the metallic zigzag carbon nanotubes. Interestingly, the electronic transport properties of the nanotubes with three vacancies can be considered as the sum effect of two double-vacancies, while those with Stone-Wal...     

Nonlinear conductivity of single-walled zigzag carbon nanotubes

The conductivity of the single-walled zigzag carbon nanotube system was studied in an alternating electric field with the intensity vector along the axis of nanotubes. The electronic carbon nanotube system was macroscopically considered in terms of the Boltzmann kinetic equation in the constant relaxation time approximation while omitting the interaction with the phonon subsystem. The nonlinear responses to the applied harmonic field were calculated and analyzed.     

Dimer-covering resonating-valence-bond treatment of single-walled zigzag carbon nanotubes

Single-walled zigzag carbon nanotubes with h hexagons around the carbon nanotube, h ranging from 3 to 19, have been investigated from a resonating-valence-bond point of view. The energies calculated for the undoped h = 3n–1 zigzag carbon nanotubes, n integer, suggest that the two lowest-lying phases are degenerate. Therefore, de-confined low-energy topological spin defects would occur. Then, these carbon nanotubes should be conductors, in analogy to polyacethylene. In clear contrast, no such degeneracy is obtained for either, h = 3n+1 or h = 3n, so bound pairs of topological spin defects are expected to occur in these cases. Our findings provide further insights into electron correlation and exchange effects in carbon nanotubes.     

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.     

Influencing range of vacancy defects in zigzag single-walled carbon nanotubes

The influencing range of a vacancy defect in a zigzag single-walled nanotube is characterized with both structural deformation and variation in bandstructure. This paper proposes a microscopic explanation to relate the structural deformation to the bandstructure variation. With an increasing defect density, the nanotubes become oblate and the energy gap between the deep localized gap state and the conducting band minimum state decreases. Theoretical results shed some light on the local energy gap engineering via vacancy density for future potential applications.     

Magnetic fluctuations at a field-induced quantum phase transition

We report an inelastic neutron-scattering study at the field-induced magnetic quantum phase transition of CeCu5.8Au0.2. The data can be described better by the spin-density-wave scenario than by a local quantum critical point, while the latter scenario was shown to be applicable to the zero-field concentration-tuned quantum phase transition in CeCu6-xAux for x=0.1. This constitutes direct microscopic evidence for a difference in the quantum fluctuation spectra at a magnetic quantum critical point driven by different tuning parameters.     

锯齿型碳纳米管的结构衍生及电子特性

利用密度泛函理论研究锯齿型单、双壁碳纳米管从核到管状团簇直至纳米管的逐层结构衍生.研究结果表明五边形结构在管状团簇生长中发挥关键作用.此外,基于管状团簇的研究,运用周期性边界条件得到锯齿型单、双壁碳纳米管,并通过计算能带和态密度研究其电子特性.对单壁(n,0)和双壁(n,0)@(2n,0)碳纳米管,当n=3q(q为整数)时,具有金属或窄带隙半导体特性;n?=3q时,具有较宽带隙半导体特性,且带隙随管径的增加而减小.然而,小管径碳纳米管受曲率效应的明显影响,n?=3q的(4,0),(4,0)@(8,0)和(5,0)@(10,0)均呈现金属性;n=3q的(6,0)@(12,0)则表现出明显的半导体特性.     

Electrical conductivity of zigzag carbon nanotubes including Holstein polarons

We report molecular dynamics calculations on the evolution of Co-Au and Ag-Au alloy nanowires stretched along the [100], [110] and [111] crystallographic directions. The strong tendency of chain formation has been found for Ag-Au alloy. On the contrary the Co-Au alloy presents a different breaking pattern. In particular, we have found the formation of tetramer alloy nanowires. Finally, we present the mechanical properties of alloy nanocontacts.     

Exciton resonances quench the photoluminescence of zigzag carbon nanotubes

We show that the photoluminescence intensity of single-walled carbon nanotubes is much stronger in tubes with large chiral angles--armchair tubes--because exciton resonances make the luminescence of zigzag tubes intrinsically weak. This exciton-exciton resonance depends on the electronic structure of the tubes and is found more often in nanotubes of the +1 family. Armchair tubes do not necessarily grow preferentially with present growth techniques; they just have stronger luminescence. Our analysis allows us to normalize photoluminescence intensities and find the abundance of nanotube chiralities in macroscopic samples.     

Electric field-induced unzipping of hydrogenated carbon nanotubes into graphene nanoribbons

We have investigated the electric field effect on horseshoe-shape carbon nanotubes (CNTs) resulting from hydrogen adsorption on the single-wall armchair (n,n)CNTs with 6 ≤ n ≤ 16 by using the density functional theory calculations. The horseshoe-shape CNT is completely unzipped into a graphene nanoribbon upon applying a critical electric field, which decreases with increasing CNT diameter, thus enabling one to select a nanoribbon width. A simple model based on the tensile force exerted on the tube walls by the applied electric field was introduced to understand the CNT-diameter dependence of the critical field.     

单壁碳纳米扶手椅、锯齿管声子色散关系的计算

引用石墨经验力常数计算碳纳米管声子色散关系时，必须处理由二维平面卷曲形成三维实体纳米管所引入的问题. 报道对一系列扶手椅和锯齿单壁碳纳米管计及卷曲效应的声子色散关系的计算结果. 基于实际的数值计算结果，以及对单壁碳纳米扶手椅、锯齿管结构的对称性分析，讨论了Brillouin区中心Γ点晶格振动模的分类. 关键词： 碳纳米管 声子色散关系     

Polaron effects on the thermal conductivity of zigzag carbon nanotubes

Thermal conductivity of metallic zigzag carbon nanotube is investigated in the context of Holstein model. Green's function approach is implemented to calculate the electronic contribution of thermal conductivity as a function of radius of carbon nanotube, temperature and electron phonon coupling strength. Our results show that electronic thermal conductivity increases as a function of temperature at low temperature and gets a maximum value then decays at high temperature. Also the effect of radius of both metallic and semiconductor zigzag carbon nanotube on the thermal conductivity is studied. Our results show thermal conductivity increases when CNT diameter increases and decreases with electron phonon interaction strength.     

Peierls相变与磁场中碳纳米管的场发射

应用紧束缚模型和WKB方法研究碳纳米管的out-of-plane型Peierls相变,及其对碳纳米管的场发射的影响.结果发现Peierls相变会在室温出现,并使碳纳米管费米面附近出现能隙,导致碳纳米管发生金属—半导体转变,从而抑制碳纳米管的场发射.磁场也会抑制Peierls形变,Peierls相变和磁场相互竞争影响碳纳米管的能带结构,从而影响碳纳米管的场发射. 关键词： 场发射 碳纳米管 Peierls相变     

多壁碳纳米管在循环相变过程中结构变化初探

对由离子束辐照多壁碳纳米管（MWCNTs）产生的无定形碳纳米线（ACNWs）进行了高温退火（2400℃）处理，通过透射电子显微镜(TEM)观察发现，ACNWs体部转变成与原来MWCNTs相似 的管状石墨结构，而其封端区域的石墨晶体结构形态却与原来的MWCNTs完全不同，且变化多 端.基于实验结果，对其相变过程机理提出了一个概念性的模型. 关键词： 无定形碳纳米线 高温退火 相变 透射电子显微镜     

螺旋上升对自激发锯齿型双壁碳纳米管振荡行为的影响

运用分子动力学方法模拟了锯齿型双壁碳纳米管体系的振荡行为,其中旋转的内管施加了不同大小的螺旋上升长度.不同于以前关于扶手椅型碳纳米管的工作(Zeng Y H,et al.2016 Nanotechnology 27 95705),锯齿型的内管在施加了不同大小的螺旋上升长度之后,其管壁结构会产生畸变或缺陷.模拟过程中,锯齿型内管在施加一定的旋转速度以后保持自由,而固定的外管为无任何缺陷的理想锯齿型碳纳米管.分子动力学模拟结果显示锯齿型内管的轴向振荡行为与内管施加的螺旋上升长度密切相关.内管的振荡频率随着内管螺旋上升长度的增加而增加.但当内管的螺旋上升长度较大时,由于螺旋上升所引起的内管缺陷结构造成整个内管的破裂,从而导致其无法进行稳定的轴向振荡.模拟结果还显示,对于无螺旋上升的理想锯齿型碳管,虽然其轴向振荡效果非常微弱,但却可以作为一种具有恒定旋转频率的旋转致动器.此外,对螺旋上升长度为0.5 nm的内管在不同温度下的振荡性能进行了模拟分析,结果表明内管振荡的幅度随温度的升高而相应地增加,但当温度超过一定的临界值后,内管不能保持稳定的振荡.     

锯齿型单壁碳纳米管能隙的第一性原理研究

本文采用基于广义梯度近似(GGA)的第一性原理方法,对锯齿型单壁碳纳米管(7,0)、(8,0)、(9,0)、(12,0)的能带结构和能隙进行理论计算.结果表明,各孤立管能隙值跟紧束缚(TB)近似所推出的结论有很大的出入,但跟实验观测结果比较接近.本文对引起这一差异的原因做了初步探讨.     

Metal-to-semiconductor transition in squashed armchair carbon nanotubes

We investigate electronic transport properties of the squashed armchair carbon nanotubes, using tight-binding molecular dynamics and the Green's function method. We demonstrate a metal-to-semiconductor transition while squashing the nanotubes and a general mechanism for such a transition. It is the distinction of the two sublattices in the nanotube that opens an energy gap near the Fermi energy. We show that the transition has to be achieved by a combined effect of breaking of mirror symmetry and bond formation between the flattened faces in the squashed nanotubes.