Structural and vibrational properties of deformedcarbon nanotubes

The fantastic variation of the physical properties of carbon nanotubes (CNTs) and their bundles under mechanical strain and hydrostatic pressure makes them promising materials for fabricating nanoscale electromechanical coupling devices or transducers. In this paper, we review the recent progress in this field, with much emphasis on our first-principles numerical studies on the structural and vibrational properties of the deformed CNTs under uniaxial and torsional strains, and hydrostatic pressure. The nonresonant Raman spectra of the deformed CNTs are also introduced, which are calculated by the first-principles calculations and the empirical bond polarizability model.     

形变碳纳米管中水的输运行为研究

水分子通过碳纳米管的运输行为对认识生命的新陈代谢活动、海水淡化和纳米运输器件有着重要的参考作用. 本文通过分子动力学的方法研究了水分子通过形变碳纳米管的运输行为, 即椭圆柱状碳纳米管的离心率e对管内水分子输运的影响. 结果发现椭圆柱状碳纳米管的离心率对管内水分子的偶极矩概率分布、径向函数分布和流量有重要的影响作用. 分析认为碳纳米管的形变使管内水分子的偶极矩态及其运输状态发生变化; 同时也发现在一定范围内通过改变碳纳米管的形状能起到分子开关的作用.     

形变碳纳米管中水的输运行为研究

水分子通过碳纳米管的运输行为对认识生命的新陈代谢活动、海水淡化和纳米运输器件有着重要的参考作用.本文通过分子动力学的方法研究了水分子通过形变碳纳米管的运输行为,即椭圆柱状碳纳米管的离心率e对管内水分子输运的影响.结果发现椭圆柱状碳纳米管的离心率对管内水分子的偶极矩概率分布、径向函数分布和流量有重要的影响作用.分析认为碳纳米管的形变使管内水分子的偶极矩态及其运输状态发生变化;同时也发现在一定范围内通过改变碳纳米管的形状能起到分子开关的作用.     

Modeling and simulation of vibrational breathing-like modes in individual multiwalled carbon nanotubes

We study the collective vibrational breathing modes in the Raman spectrum of multiwalled carbon nanotubes (MCNTs). First, a bond polarization theory and the spectral moment's method (SMM) are used to calculate the non-resonant Raman frequencies of the breathing-like modes (BLMs) and the tangential-like ones (TLMs). Second, the Raman active modes of MCNTs are computed for different diameters and numbers of layers. The obtained low frequency modes in MCNTs can be identified to each single-walled carbon nanotubes. These modes that originate from the radial breathing ones of the individual walls are strongly coupled through the concentric tube–tube van der Waals interaction. The calculated BLMs in the low-frequency region are compared with the experimental Raman data obtained from other studies. Finally, special attention is given to the comparison with Raman data on MCNTs composed of six layers.     

Electronic transport properties of metallic single-walled carbon nanotubes

We have calculated the differential conductance of metallic carbon nanotubes by the scatter matrix methon.It is found that the differential conductance of metallic nanotube-based devices oscillates as a function of the bias voltage between the two leads and the gate voltage.Oscillation period T is directly proportional to the reciprocal of nanotube length.In addition,we found that electronic transport properties are sensitive to variation of the length of the nanotube.     

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.     

低偏压下单层碳纳米管的输运特征

系统地计算了各种手性碳纳米管最低导带的电子速度和有效质量的变化规律,在此基础上推断手性碳纳米管低偏压下的输运特征,计算表明:在低偏压电子输运时,同一系列(手性角相同)的各种手性金属碳纳米管的输运性质相同,与管径无关,但不同系列的手性金属碳纳米管的输运性质有明显区别;而同一系列的各种手性半导体型碳纳米管的输运性质有一定差异,但不同系列的手性半导体型碳纳米管的输运性质有着显著差异.这一结果说明:碳纳米管在低偏压下的输运特征与系列有着密切的关系,手性角是决定各种碳纳米管在低偏压下具有不同输运性质的最关键的几何参 关键词： 碳纳米管 手性角 电子速度 有效质量     

First-principles studies of the vibrational properties of amorphous carbon nitrides

Raman spectra of amorphous carbon nitride films (a-C:N) resemble those of typical amorphous carbon (a-C), and no specific features in the spectra are shown due to N doping. The present work provides a correlation between the microstructure and vibrational properties of a-C:N films from first principles. The six periodic model structures of 64 atoms with various mass densities and nitrogen contents are generated by the liquid-quench method using Car-Parinello molecular dynamics. By using Raman coupling tensors calculated with the finite electric field method, Raman spectra are obtained. The calculated results show that the vibrations of C=N could directly contribute to the Raman spectrum. The similarity of the Raman line shapes of N-doped and N-free amorphous carbons is due to the overlapping of C=N and C=C vibration bands. In addition, the origin of characteristic Raman peaks is also given.     

Effects of various defects on the electronic properties of single-walled carbon nanotubes: A first principle study

The geometries,formationenergies and electronic band structures of （8, 0） and （14, 0） singlewailed carbon nanotubes （SWCNTs） with various defects, inehlding vaeaney, Stone-Wales defect, and octagon pentagon pair defect, have been investigated within the framework of the density- huictional theory （DFT）, and the influence of the concentration within the same style of deflect on the physical and chenfical properties of SWCNTs is also studied. The results suggest that the existeilcc of vacancy and octagon-pentagon pair deflect both reduce the band gap, whereas the SW- defect induces a band gap opening in CNTs. More int, erestingly, the band gaps of （8, 0） and （14, 0） SWCNTs eonfigurations with two octagon pentagon pair defect presents 0.517 eV and 0.163/eV, which arc a little smaller than the perfectt CNTs. Furthermore, with the concentration of defects increasing, there is a decreasing of band ga.p making the two types of SWCNTs change from a semiconductor to a metallic conductor.     

单壁碳纳米管环离散谱和连续谱间的转变

考虑卷曲效应，构造了扶手形单壁碳纳米管环的单Π轨道紧束缚模型.利用波函数分解方法导出了原子间相互作用矩阵元，由此研究了扶手形碳纳米管环的电子性质.随环半径改变，观察到电子结构发生从离散谱到连续谱之间的转变.计算也表明随管半径改变，其能谱也有类似的变化. 关键词： 碳纳米管环 卷曲效应 电子结构     

单壁碳纳米管电子输运特性的稳定性分析

基于变形单壁碳纳米管能量色散关系,计算了碳纳米管最低导带的电子速度及有效质量随形变系数变化的各种曲线,以此推测碳纳米管输运性质的稳定性问题.计算结果表明：对于特定类型的碳纳米管,只当其形变发生在某特定方向、且处于低形变（形变系数ε≤002 ）区时,电子平均速度v_mean及平均有效质量m^*_mean随形变改变才会很小（相对改变量≤2%）,这意味着此时的碳纳米管低偏压电子输运性能是基本稳定的.而其他形变情形,电子平均速度v_mean或电子平均有效质量m^*_mean或两者随形变变化明显,甚至有跃变,这意味着其低偏压电子输运性能是不稳定的,甚至极不稳定. 关键词： 变形单壁碳纳米管 电子速度 电子有效质量 输运性能稳定性     

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...     

Growth of carbon nanotubes using nanocrystalline carbon catalyst

The basic growth of carbon nanotubes (CNTs) involves dissociation of hydrocarbon molecules over a metal layer as a catalyst. Generally, the metals used for the catalyst include nickel, cobalt, gold, iron, platinum, and palladium. However, the metal catalyst used with CNTs could have a harmful influence on the electrical properties of electronic devices. Therefore, we propose the use of nanocrystalline carbon (nc-C) as the catalyst for the growth of CNTs. We used a nc-C catalyst layer deposited by the closed-field unbalanced magnetron (CFUBM) sputtering method, and CNTs were grown by the hot filament plasma-enhanced chemical vapor deposition (HF-PECVD) method with ammonia (NH₃) as a pretreatment and acetylene gas (C₂H₂) as a carbon source. The CNTs were grown on the nc-C layers pretreated with a variation of the pretreatment time. The characteristics of the pretreated nc-C layers and the grown CNTs were investigated by field emission scanning electron microscopy (FE-SEM) and atomic force microscopy (AFM) measurements. Also, the structural variation of the pretreated nc-C layers was investigated by Raman measurement. We used the nc-C catalyst without metal, and we confirmed that our CNTs were composed with only carbon elements through an EDS measurement. Also, the pretreatment time was attributed to the growth of CNTs.     

单壁碳纳米管的高压拉曼研究

采用金刚石对顶砧装置对直径分布在1.3 nm左右的单壁碳纳米管进行了高压拉曼光谱研究.实验结果表明随压力的增加碳管的截面形状发生了由圆到椭圆再到扁平的变化,这和我们之前的研究结果一致.从31 GPa卸压至常压后碳管的结构得到了较好的保持,这个压力值明显高于传统的Sp2键结构的碳材料所能稳定存在的压力范围(20 GPa以...     

非共振条件下单壁碳纳米管拉曼散射强度的计算

利用非共振情况下的键极化模型理论，对单壁碳纳米管的拉曼光谱强度进行了研究.考察了碳纳米管结构、入射光和散射光的偏振方向以及管轴的取向对散射光强度的影响.计算结果表明，光的偏振方向对拉曼散射强度影响较大，而手性对拉曼光谱的影响较小.针对碳管样品的实际情况，给出了无规取向碳管的拉曼散射光谱. 关键词： 碳纳米管 拉曼散射 声子 键极化     

Structural and electronic properties of chiral single-wall copper nanotubes

The structural,energetic and electronic properties of chiral(n,m)(3≤n≤6,n/2≤m≤n)single-wall copper nanotubes(CuNTs)have been investigated by using projector-augmented wave method based on density-functional theory.The(4,3)CuNT is energetically stable and should be observed experimentally in both free-standing and tip-suspended conditions,whereas the(5,5)and(6,4)CuNTs should be observed in free-standing and tip-suspended conditions,respectively.The number of conductance channels in the CuNTs does not always correspond to the number of atomic strands comprising the nanotube.Charge density contours show that there is an enhanced interatomic interaction in CuNTs compared with Cu bulk.Current transporting states display different periods and chirality,the combined effects of which lead to weaker chiral currents on CuNTs.     

Excitation energy dependence of Raman bands in multiwalled carbon nanotubes

Vertically aligned multiwalled carbon nanotubes (MWCNTs) were grown on 1‐ and 3‐nm cobalt (Co) films, at various growth times by microwave plasma enhanced chemical vapor deposition technique and their microstructural properties were analyzed with the help of Raman spectra that were obtained from different sources of laser excitation energies (E_L: 2.41, 1.96 and 1.58 eV). The variation of D and G band positions in MWCNTs grown on 1‐ and 3‐nm Co films follows a similar behavior, and an anomalous behavior was observed in the E_L dependence of the D′‐band wavenumber. In the second‐order spectra, the G′ band varied strongly according to structure with the laser excitation energy (E_L). The I_D/I_G ratio decreased with the increase of E_L for all MWCNTs; however, for a fixed E_L, the I_D/I_G dispersion is higher at lower E_L. The crystallite sizes were estimated using I_DI_G and E_L. We have shown that, for all MWCNTs, I_D/I_G ratio is inversely proportional to . Copyright © 2010 John Wiley & Sons, Ltd.     

扶手椅型单壁碳纳米管中的B/N对共掺杂

利用第一性原理电子结构计算方法,研究了扶手椅型单壁碳纳米管（SWCNT）的B/N对掺杂效应.研究发现,对于扶手椅型SWCNT两个不同的掺杂位点,B/N对更容易发生在与管轴线成30°角的P₁位点上.B/N对的掺杂使得金属性SWCNT能隙打开,且能隙随着B/N对轴向掺杂浓度的升高而逐渐增大.同时,还发现两B/N对掺杂后SWCNT的电子结构敏感地依赖于B/N对在圆周上的相对位置,能隙随着B/N对相对距离的增大而增大.这归结于B/N对的掺入影响了原有的电荷分布,这种影响是局域的 关键词： 单壁碳纳米管 B/N对掺杂 电子结构 第一性原理     

卷曲效应对单壁碳纳米管电子结构的影响

利用计入卷曲效应的单壁碳纳米管(SWCNT)的能量色散关系,计算最低导带的电子速度及有效质量,并与不计入卷曲效应的结果进行了比较.计算结果表明:卷曲效应对电子速度及有效质量的影响与SWCNT的类型密切相关,金属锯齿型SWCNT对卷曲效应最为敏感,其次是扶手椅型SWCNT,最不敏感的是半导体锯齿型SWCNT.由此可以推断,卷曲效应对金属锯齿型SWCNT电子结构及低偏压输运特性影响最大,其次是扶手椅型SWCNT,影响最不明显的是半导体锯齿型SWCNT.这些结果与实验测量及密度泛函理论计算结果完全一致. 关键词： 单壁碳纳米管 卷曲效应 电子速度 电子有效质量     

Energy band and band-gap properties of deformed single-walled silicon nanotubes

The fantastic physical properties of single-walled silicon nanotubes (SWSiNTs) under mechanical strain make them promising materials for fabricating nanoscale electronic devices or transducers. Here we investigate the energy band and band-gap properties of the SWSiNTs calculated from the tight-binding model approximation. The results show that the band-gap properties are very sensitive to the deformation degree and the helicity of the SWSiNTs. The results can be employed to guide the design of nanoelectronic devices based on silicon nanotubes.