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1.
We present classical molecular dynamics simulations demonstrating that single-wall carbon nanotube (SWNT) bundles collapse under hydrostatic pressure. The collapse pressures obtained as a function of nanotube diameter are in excellent quantitative agreement with new data presented here for small diameter (d approximately 0.8 nm) SWNTs, and the majority of previously published results, although there remain some unreconciled contradictions in the literature. The collapse pressure is found to be independent of the nanotube chirality, and a lower limit on the largest SWNT that remains inflated at atmospheric pressure is established (d>4.16 nm). 相似文献
2.
Edris Faizabadi Ali Bagheri 《Physica E: Low-dimensional Systems and Nanostructures》2009,41(10):1828-1831
The influence of vacancy percentage on the energy gap of zigzag single-wall carbon nanotube is investigated by the Green's function method in coherent potential approximation. Our probes for various kinds of zigzag single-wall carbon nanotubes show that by increasing vacancy percentage the energy gap is also increased, so for metallic single-wall carbon nanotubes, a metallic to semi-metallic transition is occurred. However, any transition does not appear for semiconductor carbon nanotubes. So by controlling on concentration of vacancies, one can make a semiconductor SWCNT with a predetermined energy gap which is useful in nanoelectronic devices. 相似文献
3.
Tang J Qin LC Sasaki T Yudasaka M Matsushita A Iijima S 《Physical review letters》2000,85(9):1887-1889
Single-walled carbon nanotubes show linear elasticity under hydrostatic pressure up to 1.5 GPa at room temperature. The volume compressibility, measured by in situ synchrotron x-ray diffraction, has been determined to be 0.024 GPa (-1). Theoretical calculations suggest that single-walled carbon nanotubes are polygonized when they form bundles of hexagonal close-packed structure and the intertubular gap is smaller than the equilibrium spacing of graphite (002) (d = 3.35 A). It has also been determined that the deformation of the trigonal nanotube lattice under hydrostatic pressure is reversible up to 4 GPa, beyond which the nanotube lattice is destroyed. 相似文献
4.
Theoretical calculations of thermophysical properties of single-wall carbon nanotube bundles
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Carbon nanotube bundles are promising thermal interfacial materials due to their excellent thermal and mechanical characteristics.In this study,the phonon dispersion relations and density of states of the single-wall carbon nanotube bundles are calculated by using the force constant model.The calculation results show that the inter-tube interaction leads to a significant frequency raise of the low frequency modes.To verify the applied calculation method,the specific heat of a single single-wall carbon nanotube is calculated first based on the obtained phonon dispersion relations and the results coincide well with the experimental data.Moreover,the specific heat of the bundles is calculated and exhibits a slight reduction at low temperatures in comparison with that of the single tube.The thermal conductivity of the bundles at low temperatures is calculated by using the ballistic transport model.The calculation results indicate that the inter-tube interaction,i.e.van der Waals interaction,hinders heat transfer and cannot be neglected at extremely low temperatures.For(5,5) bundles,the relative difference of the thermal conductivity caused by ignoring inter-tube effect reaches the maximum value of 26% around 17 K,which indicates the significant inter-tube interaction effect on the thermal conductivity at low temperatures. 相似文献
5.
单壁碳纳米管在高压下会发生结构相变,导致金属型的碳纳米管变成半导体.相变后碳纳米管中电子的库仑关联的表现形式发生变化,从Luttinger liquid行为转变成环境量子涨落行为.同时,相变后电子波函数的相位关联导致弱局域化行为的出现.为了研究库仑关联和相位关联之间是否有相互影响,使用金刚石对顶砧和液压自锁高压包在0—10 GPa准静压范围内测量了单层碳纳米管样品在低温和不同磁场下的微分电导随偏压的依赖关系.实验结果表明,相位关联和库仑关联是两种独立的效应,各自影响着电子的输运行为.
关键词:
单层碳纳米管
高压
微分电导 相似文献
6.
L. Henrard A. Loiseau C. Journet P. Bernier 《The European Physical Journal B - Condensed Matter and Complex Systems》2000,13(4):661-669
Determining precisely the atomic structure of single-wall carbon nanotubes is essential since it tailors electronic properties
of this new carbon material. Here, we present a quantitative electron diffraction study of electric-arc produced single-wall
carbon nanotube bundles, combined with simulations based on the kinematic theory and with real-space images. We stress the
importance of the twist of the bundle in the interpretation of our data and we analyze both packing lattice parameters and
chirality distribution. We show that, within a given bundle, no chirality is favoured whereas SWNT diameters are almost uniform.
Received 5 February 1999 相似文献
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8.
The mechanical behaviour of carbon nanotubes is one of the basic research fields on the nanotube composites and nano machinery. Molecular dynamics is an effective way for investigating the behaviour of nano structure. The compression deformation of carbon nanotubes (CNTs) under different temperature is simulated, by using the Tersoff-Brenner potential to describe the interactions in CNTs. The results show that thermal fluctuations may induce the strained CNT to overcome the local energy barrier and develop the plastic deformation. 相似文献
9.
We studied the structural and electronic properties of carbon
nanotubes under hydrostatic pressures based on molecular dynamics
simulations and first principles band structure calculations. It is
found that carbon nanotubes experience a hard-to-soft transition as
external pressure increases. The bulk modulus of soft phase is two
orders of magnitude smaller than that of hard phase. The band
structure calculations show that band gap of (10, 0) nanotube
increases with the increase of pressure at low pressures. Above a
critical pressure (5.70GPa), band gap of (10, 0) nanotube drops
rapidly and becomes zero at 6.62GPa. Moreover, the calculated charge
density shows that a large pressure can induce an
{sp}2-to-{sp}3 bonding transition, which is confirmed by
recent experiments on deformed carbon nanotubes. 相似文献
10.
Jeong Won Kang Jun Ha Lee Hoong Joo Lee Ho Jung Hwang 《Physica E: Low-dimensional Systems and Nanostructures》2005,25(4):347-355
We have investigated model schematics for a long fine single-wall carbon nanotube growth inside a larger diameter nanotube. Our proposed schematics are as follows: fullerenes are encapsulated into the nano-channel connected with fullerene storage tank; and then a inner nanotube grows via fullerene coalescence under 1200 °C in the nano-channel. Then the grown carbon nanotube is extracted from the nano-channel by mechanical control. We have investigated fullerene mergence inside single-wall carbon nanotube using classical molecular dynamics simulations based on the Tersoff–Brenner potential and the Lennard–Jones potential. During fullerene-encapsulating, since the fullerenes naturally have the kinetic energies due to the suction force and can be also accelerated by external force fields to improve the fullerene encapsulation rate, they can be migrated toward the other side of the nano-channel with kinetic energies. Our molecular dynamics simulations showed that the structural relaxation of dynamically free atoms affected on the growth of inner carbon nanotube rather than the Stone-Wales transformations. Since the broken bonds make the structural relaxation during merging to be easily achieved from the migration of carbon atoms or carbon chains, the inner nanotube grows via the re-bonding-reactions of dynamically free carbon atoms or chains as well as the Stone-Wales transformations. We could conclude that the growth rate of the inner CNT could be increased when bond-breakings between carbon atoms of fullerenes were easily achieved. 相似文献
11.
12.
A theoretical model for the growth of single-wall carbon nanotubes produced by metal-catalyzed decomposition of hydrocarbons
and fullerenes is presented. The growth process is treated as a thermodynamic equilibrium between carbon in the gas phase
and carbon in the nanotube. The minimum possible nanotube diameters based on several published experimental conditions are
calculated by combining the free energy of the reaction with an equation derived from elastic theory. The model predicts the
possibility of generating nanotubes with extremely small diameters that are smaller than in the corresponding experiments.
Received: 18 July 2001 / Accepted: 19 November 2001 / Published online: 4 March 2002 相似文献
13.
John E. Proctor Matthew P. Halsall David J. Dunstan 《Journal of Physics and Chemistry of Solids》2006,67(12):2468-2472
The pressure-induced tangential mode Raman peak shifts for single-walled carbon nanotubes (SWNTs) have been studied using a variety of different solvents as hydrostatic pressure-transmitting media. The variation in the nanotube response to hydrostatic pressure with different pressure transmitting media is evidence that the common solvents used are able to penetrate the interstitial spaces in the nanotube bundle. With hexane, we find the surprising result that the individual nanotubes appear unaffected by hydrostatic pressures (i.e. a flat Raman response) up to 0.7 GPa. Qualitatively similar results have been obtained with butanol. Following the approach of Amer et al. [J. Chem. Phys. 121 (2004) 2752], we speculate that this is due to the inability of SWNTs to adsorb some solvents onto their surface at lower pressures. We also find that the role of cohesive energy density in the solvent-nanotube interaction is more complex than previously thought. 相似文献
14.
Recent investigations of superconductivity in carbon nanotubes have shown that a single-wall zig-zag nanotube can become superconducting at around 15?K. Theoretical studies of superconductivity in nanotubes using the traditional phonon exchange model, however, give a superconducting transition temperature T c less than 1?K. To explain the observed higher critical temperature we explore the possibility of the plasmon exchange mechanism for superconductivity in nanotubes. We first calculate the effective interaction between electrons in a nanotube mediated by plasmon exchange and show that this interaction can become attractive. Using this attractive interaction in the modified Eliashberg theory for strong coupling superconductors, we then calculate the critical temperature T c in a single-wall nanotube. Our theoretical results can explain the observed T c in a single-wall nanotube. In particular, we find that T c is sensitively dependent on the dielectric constant of the medium, the effective mass of the electrons and the radius of the nanotube. We then consider superconductivity in a bundle of single-wall nanotubes and find that bundling of nanotubes does not change the critical temperature significantly. Going beyond carbon nanotubes we show that in a metallic hollow nanowire T c has some sort of oscillatory behaviour as a function of the surface number density of electrons. 相似文献
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16.
A model is proposed for calculating the thermodynamic functions and the equilibrium density of a one-dimensional chain of molecules (atoms) adsorbed inside a narrow nanotube. The model considers both the interaction between introduced atoms (molecules) and their interaction with the nanotube walls. The quantum-mechanical effects resulting in discrete energy levels of a particle and in its smeared position between neighbors are taken into account. In calculating the free energy at a nonzero temperature, the phonon contribution and the particle transitions to excited levels are considered. The model is applied to calculate the thermodynamic parameters of adsorbed hydrogen molecules inside extremely narrow single-wall carbon nanotubes of the (3,3) and (6,0) type. It is shown that external pressure gives rise to a sequence of first-order phase transitions, which change the density of adsorbed hydrogen molecules. 相似文献
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18.
拓扑缺陷对单壁碳纳米管电子结构及其光学光谱的影响 总被引:1,自引:1,他引:0
应用密度泛函理论计算了半导体型单壁碳纳米管(7,0)和(8,0)以及其发生镜像对称和非镜像对称Stone-Wales形变、形成异质结(7,0)—(8,0)情况下的能带结构、吸收光谱、反射光谱,并对计算结果进行了比较。研究发现: 引入拓扑缺陷态后,碳纳米管的能带结构发生了明显的变化,费米能级在不同缺陷情况下移动方向不一致;碳管的吸收和反射明显减弱且吸收峰和反射峰在低能区发生红移现象;在光子能量约为E=13 eV处各碳管的吸收谱和反射谱中均出现一特征峰,并且在引入缺陷以后该特征峰向高能区移动。文章对计算结果进行了分析和探讨,可望利用这种拓扑缺陷的引入而产生的光电特性来设计碳管光电器件。 相似文献
19.
The possibility of growing single-wall carbon nanotubes from ring carbon clusters that appear at a certain stage of cooling
carbon vapor is discussed. Such a technique could allow one to grow single-wall nanotubes without introducing a macroscopic
amount of a catalyst and to retain nanotubes open during their growth. An analysis performed using semiempirical quantum-chemical
methods shows that, when catalyst atoms interact with the edge of an already formed nanotube surface, the bonds of these atoms
with carbon tend to occupy positions normal to the generatrix of the nanotube. This situation is natural for transition-metal
atoms, since they favor the destruction of pentagonal cycles at the edge of the surface. The destruction mechanism consists
in the fact that pentagons incorporate carbon atoms from the outside and become hexagons. The dependence of this tendency
on the type of catalyst atom is considered. 相似文献
20.
使用结构简单的单温炉设备,通过三步升温热解二茂铁、三聚氰氨混合物方法,在二氧化硅、多晶陶瓷基底上分别合成了碳纳米管阵列、碳纳米管捆束.使用扫描电子显微镜、透射电子显微镜、电子能量损失谱和x射线光电子能谱对合成样品进行了结构和成分分析.结果显示:两种基底上合成的纳米管均为多壁纯碳管;生长于光滑二氧化硅表面的碳纳米管具有高度取向性和一致的外径,长度为10—40μm.碳纳米管采取催化剂顶端生长模式并展示出类杯状形貌;生长于粗糙多晶陶瓷表面的碳纳米管捆束随机取向,碳纳米管直径为15—80nm,长度在几百微米,展示
关键词:
碳纳米管
热解法
三步升温工艺 相似文献