Dynamics of a two-dimensional light bullet propagating in a system of carbon nanotubes with a velocity greater than the speed of light in the medium

The behavior of a two-dimensional light bullet propagating with a velocity greater than the speed of light in a medium consisting of semiconducting carbon nanotubes is investigated by means of numerical simulation. The electromagnetic field of the investigated system is described using Maxwell’s equations with allowance for the electric and magnetic properties of the carbon nanotubes and the medium in which they are embedded.     

Extremely short two-dimensional optical pulses in an array of carbon nanotubes in the presence of a constant electric field

The interaction between the electromagnetic fields of extremely short two-dimensional optical pulses propagating in an array of zigzag-type carbon nanotubes and an external constant electric field is investigated. The evolution of the investigated system’s electromagnetic field is described by Maxwell’s equations.     

Interaction of two-dimensional electromagnetic breathers in an array of carbon nanotubes

The propagation and interaction of two-dimensional bipolar electromagnetic pulses in an array of semiconducting carbon nanotubes have been investigated. The electromagnetic field in the array of carbon nanotubes has been described by the Maxwell’s equations reduced to the non-one-dimensional wave equation. The initial distribution of the field has been specified in the form of approaching breathers bounded by a Gaussian profile in the plane perpendicular to the pulse propagation direction. The numerical solution of the wave equation has revealed the possibility of stable propagation of breathers in the array of carbon nanotubes. It has been found that the interaction of electromagnetic breathers in the array of semiconducting carbon nanotubes has a character of quasi-elastic collisions.     

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.     

Periodic current domains in a system of carbon nanotubes

The dynamics of propagation of periodic electromagnetic waves and the current induced by them in a system of carbon nanotubes is investigated. The study is performed on the basis of the analysis of the coupled equations for the classical distribution function of electrons in carbon nanotubes and the Maxwell equations for an electromagnetic field. An effective equation describing the electromagnetic field dynamics is obtained. Periodic changes in the form of an electromagnetic wave during its propagation are revealed. This effect is related to the energy exchange between periodic vibrations with different periods in the system under consideration. The corresponding regions of the current through carbon nanotubes form a regular periodic domain structure. The results of numerical calculations are reported, which make it possible to consider this effect at different problem parameters.     

Ultrashort pulse propagation in carbon nanotubes in a magnetic field

The problem of ultra-short optical pulse behavior in a system of carbon nanotubes with an applied magnetic field parallel to the nanotube axis was considered. The electromagnetic field was explored using the Maxwell equations. The electronic system of the carbon nanotubes was a quantum system and was mechanically investigated for the case of low temperatures. The distributional pattern of the ultra short pulses and their collision were established by means of numerical modeling.     

Magnetic field effect on ultra short pulse propagation in system of carbon nanotubes

A problem of ultra short optical pulses behavior in a system of carbon nanotubes with applied magnetic field parallel to the nanotube axis was considered. The electromagnetic field was explored under the Maxwell equations. And the electronic system of the carbon nanotubes was quantum and mechanically investigated in the case of low temperatures. The distributional pattern of the ultra short pulses and their collision were established by means of numerical modeling.     

Si表面间水平碳纳米管束的分子动力学模拟研究

本文采用分子动力学模拟方法研究了Si表面间单壁水平碳纳米管束SWCNT (10,10)的变形和摩擦特性.系统在弛豫平衡后,首先对碳纳米管束施加压力至碳纳米管或Si表面结构破坏.之后在无压力和高压力两种情况下使上表面沿水平方向做剪切运动以研究碳纳米管束的摩擦特性.结果表明,由于碳纳米管的柔韧性,碳纳米管束在加载过程中出现明显变形,但直至3.8 GPa高压下并无结构破坏.系统无压力时SWCNT (10,10)在原地轻微随机滚动,压力为3.8 GPa时,碳纳米管束出现了整体的轻微滑动,同时伴随无规律的轻微滚动, 关键词： 碳纳米管束 摩擦 分子动力学模拟     

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     

Thermal conductivity and thermal rectification in carbon nanotubes with geometric variations of doped nitrogen: Non-equilibrium molecular dynamics simulations

The thermal conductivity of carbon nanotubes with geometric variations of doped nitrogen is investigated. The phenomenon of thermal rectification shows that the heat transport is preferably in one direction. The asymmetric heat transport of the triangular single-nitrogen-doped carbon nanotubes (SNDCNTs) is larger than that of the parallel various-nitrogen-doped carbon nanotubes (VNDCNTs).     

Tamm states and quantum dots in carbon and heteroatomic nanotubes

The electronic structure of C-BN nanotubes is discussed in the π approximation. Two types of such structures with (n,0)-tubulet topology are investigated: 1) semiinfinite C-BN and C nanotubes and 2) C-BN nanotubes, consisting of two semiinfinite BN nanotubes coupled by a ring-shaped carbon fragment C_mn. It is shown that, in the first case, energy levels (Tamm levels) whose wave functions are localized on the terminal fragment can exist under certain conditions. In the second case, bound states localized on atoms of the carbon fragment exist. It is established that if a quite extended, cylindrical, carbon cluster is present at the end of a semiinfinite BN nanotube, then such a system can be viewed as a very simple model of a quantum dot. C-BN nanotubes where the carbon fragment couples two semiinfinite BN nanotubes can also be interpreted similarly. A simple analytic method is proposed for finding the Tamm energy levels in heteroatomic nanotubes. Fiz. Tverd. Tela (St. Petersburg) 41, 1515–1519 (August 1999)     

Three-dimensional few-cycle optical pulses in an array of carbon nanotubes inside a magnetic field

The behavior of three-dimensional few-cycle optical pulses, propagating in a system of carbon nanotubes inside an external magnetic field applied parallel to the nanotube axes and perpendicular to the direction of pulse propagation, is studied. The evolution of the electromagnetic field is classically derived using Maxwell’s equations.     

Copper nanocluster diffusion in carbon nanotube

The diffusion of copper nanocluster in carbon nanotube was investigated using a classical molecular dynamics simulation and three empirical potential functions. The results indicated a growth mechanism of the copper-filled ultra-thin carbon nanotubes: the copper nanoclusters inserted into carbon nanotubes swiftly migrate along the tube axis, and then the copper nanowires grow in the ultra-thin carbon nanotubes. Periodic energy barriers in the carbon nanotubes induced the directional movement of copper nanoclusters in the carbon nanotubes. The diffusion speeds of copper nanocluster in the carbon nanotube showed the Arrherius relation.     

Extremely short electromagnetic pulses in an array of carbon nanotubes with a longitudinal field inhomogeneity

The propagation of bipolar electromagnetic pulses in an array of semiconductor carbon nanotubes has been investigated. The inhomogeneity of the pulse field along the axis of the nanotubes has been taken into account for the first time. The evolution of the electromagnetic field and charge density in the sample has been described by the set of Maxwell’s equations and the continuity equation. The possibility of stable propagation of bipolar electromagnetic pulses occurring in an array of nanotubes has been demonstrated by numerical simulation. It has been shown that the propagation of the electromagnetic pulses induces the redistribution of the electron density in the sample.     

碳纳米管包裹的硅纳米线复合结构的热稳定性研究

采用经典分子动力学方法模拟一定直径[111]晶向的硅纳米线填充不同扶手椅型单壁碳纳米管复合结构的加热过程, 通过可视化和能量分析的方法判断复合结构中硅纳米线和碳纳米管的热稳定性. 通过讨论碳纳米管的空间限制作用和分子间相互作用力的关系, 对碳纳米管和硅纳米线的热稳定性变化进行初步解释. 研究发现碳纳米管中硅纳米线的热稳定性和碳纳米管的直径关系密切: 当管径较小时, 硅纳米线的热稳定性有所提高, 当管径增大到一定大小时, 硅纳米线的热稳定性会突然显著地下降, 直到硅纳米线与管壁不存在分子间相互作用力, 硅纳米线的热稳定性才会恢复. 而硅纳米线填充到碳纳米管中对碳纳米管的热稳定性有着明显的降低作用.     

碳纳米管储氢性能的计算机模拟

采用巨正则蒙特卡罗(GCMC Grand Canonical Monte Carlo)方法^[11],系统地研究了锯齿(Zigzag)型单壁碳纳米管(SWNT-Single Walled Carbon Nanotubes)的储氢性能,得到了管径和管长与储氢能力的关系曲线,给出了氢在碳纳米管中的分布,并对碳纳米管储氢能力的表征提出了建设性意见.     

功能化单壁碳纳米管的热导率

采用基于BrennerⅡ势的非平衡态分子动力学方法，模拟研究了300K温度下经氢化学修饰的(10,0)单壁碳纳米管的热导率.研究显示功能化后碳管的热导率有明显减小，当有一列碳原子被氢化后（功能化程度为5%），碳管的热导率减小了大约1/3，为了进一步解释这种功能化对碳纳米管热导率的影响，计算了不同功能化程度下碳纳米管的声子谱.     

Specific dynamics of faster-than-light (in the medium) extremely short optical pulses in an array of carbon nanotubes

Maxwell’s equations for an electromagnetic field propagating in an array of carbon nanotubes have been considered in the case when the velocity of the incident pulse is greater than the speed of light in the medium. The equation for the vector potential of the electromagnetic field has been derived and solved numerically. The dependence of the pulse on its velocity at the entrance to the array of carbon nanotubes has been revealed.     

Boron/nitrogen pairs Co-doping in metallic carbon nanotubes: a first-principle study

By using the first-principles calculations, the electronic structure and quantum transport properties of metallic carbon nanotubes with B/N pairs co-doping have been investigated. It is shown that the total energies of metallic carbon nanotubes are sensitive to the doping sites of the B/N pairs. The energy gaps of the doped metallic carbon nanotubes decrease with decreasing the concentration of the B/N pair not only along the tube axis but also around the tube. Moreover, the I--V characteristics and transmissions of the doped tubes are studied. Our results reveal that the conducting ability of the doped tube decreases with increasing the concentrations of the B/N pairs due to symmetry breaking of the system. This fact opens a new way to modulate band structures of metallic carbon nanotubes by doping B/N pair with suitable concentration and the novel characteristics are potentially useful in future applications.     

多脉冲激光对碳纳米管悬浮液光限幅特性影响

利用实验的方法研究了碳纳米管悬浮液对脉宽8 ns,波长532 nm多脉冲激光的光限幅效应.分析了直径分布为10~20 nm的多壁碳纳米管悬浮液对重复频率分别为1 Hz、 3 Hz、 5 Hz、 10 Hz情况下532 nm激光的光限幅效应,分析计算了不同重复频率下碳纳米管悬浮液的限幅阈值,比较了不同焦距的透镜会聚入射光束情况下对碳纳米管悬浮液光限幅效果的影响.实验结果表明：碳纳米管悬浮液对不同重复频率的532 nm 激光都具有较强的光限幅特性;碳纳米管悬浮液对激光在不同重复频率入射情况下的光限幅阈值变化很大,当入射激光的重复频率为5 Hz时,碳纳米管悬浮液的光限幅阈值比单脉冲激光入射时的限幅阈值低了2倍,重复频率为10 Hz时的限幅阈值比单脉冲时的限幅阈值低了近3倍;碳纳米管在紧焦系统中的光限幅效果更好.