TiO2纳米管的力学和电子学性质

基于密度泛函理论研究了纤铁矿和锐钛矿型TiO₂纳米管的原子结构、稳定性、Young模量以及电子能带结构.计算结果显示：在纳米管直径较小时,锐钛矿型TiO₂纳米管的稳定性要好于纤铁矿型纳米管,随着管径的增大,纤铁矿型纳米管变得比锐钛矿型纳米管要更稳定.纤铁矿型TiO₂纳米管具有比锐钛矿型纳米管更大的Young模量,力学性能比较优异.另外,通过对电子能带结构的研究发现,手性对TiO₂纳米管的电子结构影响较大,纤铁矿（0,n）型和锐钛矿（n,0）型纳米管为间接带隙半导体,而纤铁矿（n,0）型和锐钛矿（0,n）型纳米管却具有直接带隙. 关键词： 2纳米管')" href="#">TiO₂纳米管 Young模量 间接带隙 直接带隙     

Production of carbon nanotubes by self-propagating high-temperature synthesis

Carbon nanotubes are prepared by the method of self-propagating high-temperature synthesis for the first time. The initial components for this synthesis are carboniferous materials (soda, limestone, and Teflon) and reducers (magnesium, lithium, and sodium) with addition of a nickel or iron catalyst. The morphology of the nanotubes (straight multiwall nanotubes apparently free of a catalyst, bent nanotubes completely filled with a catalyst, and carbon nanofibers) is similar to that of nanotubes grown by chemical methods. The nanotubes account for 2–4 wt % of the product synthesized.     

Electronic properties of boron nanotubes with axial strain

The electronic properties of boron nanotubes with axial strain are investigated by first principle calculations. The band gaps of the (3, 3) and (5, 0) boron nanotubes are found to be modified by axial strain significantly. We find that the semiconductor-metal transition occurs for the (3, 3) boron nanotubes with both compressive and tensile strain. While for the (5, 0) boron nanotubes, only the tensile strain induces the semiconductor-metal transition. These boron nanotubes have the largest gaps under compressive strain.      

Strain effect on the visible emission in PbTiO3 nanotubes: Template and wall-thickness dependence

We investigated the strain effect on temperature-dependent photoluminescence property in the clamped (with template) and free-standing (without template) PbTiO₃ (PTO) nanotubes. The wall-thickness of nanotubes was varied from 25 to 80 nm with the outer diameter fixed to 420 nm. While all nanotubes show sizable green/yellow emission, the temperature dependent shift of the emission energy is significantly suppressed in the clamped PTO nanotubes, which is attributed to the lattice strain driven by the template clamping. This clamping effect is more significant for thinner nanotubes. Even in the free-standing PTO nanotubes the temperature-dependence of emission is affected by the wall-thickness. Our finding is the clear manifestation of the template and geometrical shape effect on the optical property of the nanotubes.     

Micromechanical properties of poly(butylene terephthalate) nanocomposites with single- and multi-walled carbon nanotubes

Polymer nanocomposites with carbon nanotubes (CNT) are becoming important structural materials because of their superior mechanical properties and easy processability. The objective of the work is to investigate the influence of small amounts of single walled carbon nanotubes (SWCNT), as well as multi-walled carbon nanotubes (MWCNT), on the microhardness of a thermoplastic polymer such as poly(butylene terephthalate) (PBT). The nanocomposites were obtained by introducing the CNT into the reaction mixture during the synthesis of PBT. The polymers without carbon nanotubes (reference material) and with carbon nanotubes were synthesized using an in-situ polycondensation reaction process. Weight percentages ranging from 0.01 to 0.2 wt% of the single walled and from 0.01 to 0.35 wt% of the multi-walled nanotubes were dispersed in 1,4-butanediol (BD) by ultrasonication and by ultra high speed stirring. The nanocomposites were extruded followed by injection molding. The samples were characterized by electron microscopy and microindentation hardness techniques. The variations of the micromechanical properties (indentation hardness) of the nanocomposites with nanotube content and with temperature are discussed in the light of the stress transfer between the polymer matrix and nanotubes, the degree of dispersion, the nature of the tubes and other structural parameters.     

New aspects on pulsed laser deposition of aligned carbon nanotubes

We have grown carbon nanotubes (CNT) by pulsed laser deposition (PLD) at 1000 °C in Ar atmosphere. A Nd/YAG laser was used for irradiation of a graphite target containing Ni and Co rods. High-resolution scanning electron microscopy (HRSEM) and transmission electron microscopy (TEM) images showed that “closed” carbon nanotubes were grown between clusters of metallic particles, so that the individual nanotubes were arranged in parallel to each other forming a shape of “Rope-Bridge”. The nanotubes structure was analyzed by high-resolution transmission electron microscopy (HRTEM) and their type was found to be of MWNT, containing about five SWNT. Total diameter was 5-20 nm and their length was about 1 μm. High homogeneous distribution carbon nanotubes were grown and different structures were observed such as well-aligned carbon nanotubes, bamboo-like and Y-junction carbon nanotubes.     

Electronic structure of carbon nanotubes modified by alkali metal atoms

The electronic structure and parameters of the energy band structure of (n, 0)-type nanotubes modified by alkali metal atoms (Li, Na) and intercalated by potassium atoms are studied. The quantum-chemical semiempirical MNDO method and a model of the covalent cyclic cluster built in via ionic bonding are used to model infinitely long nanotubes. The electronic density of states of modified nanotubes is found. It is shown that semiconductor-metal transitions can occur in semiconductor nanotubes and that semimetal nanotubes can undergo metal-metal transitions.     

Peculiarities of the decoration of carbon nanotubes with transition metal atoms

Carbon nanotubes decorated with transition metal, in particular, scandium, titanium, and vanadium, atoms offer promise for use in various applied science fields. We report the results of quantum-chemical calculations of the structure of the metallic layer of atoms of these metals coating the surface of (9, 0) and (10, 0) carbon nanotubes. It was shown that uniform one-layer coating by scandium and titanium could form on nanotubes with diameters no less than the diameter of (10, 0) nanotubes. Vanadium atoms could not uniformly cover nanotubes irrespective of their diameters.     

Formation and structure of boron nitride conical nanotubes

Nanotubes exhibiting a novel structure - boron nitride (BN) conical nanotubes whose walls consist of conical layers with their cone axis parallel to the tube axis, as opposed to ordinary nanotubes, composed of concentric cylindrical layers with their normal perpendicular to the tube axis - were synthesized simultaneously with BN nanotubes by using carbon nanotubes (CNTs) as templates. The diameters of the BN conical nanotubes are typically about 15 nm, which is similar to those of the starting CNTs. Apex angles and inner diameters of most BN conical nanotubes are about 40° and 1 nm, respectively. The lengths of the BN conical nanotubes range from 50 nm to up to several micrometers.     

单壁碳纳米管弹性性质的羟基接枝效应

用分子动力学方法研究了端口接枝不同数量羟基对扶手椅型和锯齿型单壁碳纳米管弹性模量的影响.结果表明,未接枝的扶手椅型(5, 5),(10,10)管和锯齿型(9, 0),(18, 0)管杨氏模量分别为948,901和804,860GPa.在接枝2—8个羟基情况下,锯齿型单壁碳纳米管拉伸杨氏模量基本不随接枝数量增加发生变化,而扶手椅单壁碳纳米管则不同,接枝状态下的弹性模量比未接枝状态小很多,但接枝一定数量后,其杨氏模量又略增到某一稳定值.分别从接枝后碳纳米管变形电子密度等值线结构、C—C键长和系统结合能变化规律等方面,对单壁碳纳米管弹性模量的接枝效应进行了分析. 关键词： 碳纳米管 羟基 接枝效应 杨氏模量     

铬银氧共掺n型，p型特性氮化硼纳米管第一性原理研究

基于第一性原理的平面波超软赝势法对(6, 0)单壁氮化硼纳米管、Cr掺杂、Ag掺杂、以及Cr-O共掺纳米管进行电子结构和光学性质的计算。结果表明：Cr掺杂和Cr-O共掺体系相比于本征体系的带隙值均减小,掺杂体系的导带底穿过费米能级从而实现了氮化硼纳米管的n型掺杂。Ag掺杂实现了纳米管的p型掺杂。本征氮化硼纳米管、Ag掺杂、Cr掺杂、以及Cr-O共掺纳米管的静态介电常数分别为1.17、1.61、1.32和1.48,相对于本征体系静介电性能有所提高。     

Effects of synthesis methods of vanadium oxide nanotubes on the inter layer distances

Vanadium oxide nanotubes were synthesized via two methods: (1) Adding a template to vanadium oxide gels, (2) Grinding mixture of a template and vanadium oxide by using a ball mill. Influence of preparation method on structure of vanadium oxide nanotubes has been investigated. Vanadium oxide nanotubes has been characterized by X-ray diffraction (XRD), Scanning electron microscopy (SEM), and Transmission electron microscopy (TEM) techniques.     

Hydrogen storage in BC3 composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation

This paper applies a density functional theory(DFT) and grand canonical Monte Carlo simulations(GCMC) to investigate the physisorptions of molecular hydrogen in single-walled BC 3 nanotubes and carbon nanotubes.The DFT calculations may provide useful information about the nature of hydrogen adsorption and physisorption energies in selected adsorption sites of these two nanotubes.Furthermore,the GCMC simulations can reproduce their storage capacity by calculating the weight percentage of the adsorbed molecular hydrogen under different conditions.The present results have shown that with both computational methods,the hydrogen storage capacity of BC 3 nanotubes is superior to that of carbon nanotubes.The reasons causing different behaviour of hydrogen storage in these two nanotubes are explained by using their contour plots of electron density and charge-density difference.     

Effect of tubular chiralities of single-walled ZnO nanotubes on electronic transport

The electronic transport properties of single-walled ZnO nanotubes with different chiralities are investigated by nonequilibrium Green's function combined with density functional theory. In this paper we consider three representative ZnO nanotubes, namely (3, 3) armchair, (5, 0) zigzag, and (4, 2) chiral, with a similar diameter of about 5.4 Å. Short nanotubes exhibit good conductance behavior. As the tube length increases, the conductance decreases at low bias and the nanotubes indicate semiconducting behavior. The current-voltage characteristics of the nanotubes longer than 3 nm depend weakly on the length of the tubes. The armchair and chiral ZnO nanotubes with the same length and diameter have almost overlapped current-voltage curves. The electron transport behaviors are analyzed in terms of the transmission spectra, density of states and charge population of these nanotubes. The results indicate that the resonant peaks above the Fermi level are responsible for electric currents. However, the zigzag ZnO nanotubes exhibit asymmetric current-voltage curves attributed to the built-in polarization field and give larger current than the armchair and chiral nanotubes at the same bias. The features explored here strongly suggest that the ZnO nanotubes are stable, flexible structures, which are valuable in Nano-Electromechanical System.     

聚甲基丙烯酸甲酯-功能化多壁碳纳米管的制备及性能

"以羧基多壁碳纳米管、甲基丙烯酸甲酯作为原料,过氧化苯甲酰作为引发剂,采用原位聚合法制备聚甲基丙烯酸甲酯-功能化多壁碳纳米管．利用投射电子显微镜、扫描电子显微镜、核磁共振、傅立叶转换红外光谱,热重分析和拉曼光谱对合成产物进行分析表征．结果表明,聚甲基丙烯酸甲酯共价接枝到羧基碳纳米管表面,羧基碳纳米管的含量影响合成产物的表观形态．核磁共振研究表明聚甲基丙烯酸甲酯-功能化多壁碳纳米管在氘代氯仿中有一定的溶解性．"     

Structure and electronic properties of MoS2 nanotubes

Structural and electronic properties as well as the stability of MoS2 nanotubes are studied using the density-functional-based tight-binding method. It is found that MoS2 zigzag ( n,0) nanotubes exhibit a narrow direct band gap and MoS2 armchair ( n,n) possess a nonzero moderate direct gap. Interestingly, the ( n,n) tubes show a small indirect gap similar to the direct gap of ( n,0) nanotubes. Simulated electron diffraction patterns confirm the existence of armchair and zigzag disulphide nanotubes. The structure of the MoS2 nanotube tips is explained by introducing topological defects which produce positive and negative curvature.     

Rheological Behaviors of Poly(Vinylidene Fluoride)/“Bud-Branched” Nanotubes Nanocomposites

Bud-branched nanotubes, fabricated by growing metal particles on the surfaces of multiwall carbon nanotubes (MWCNTs), were used to prepare poly(vinylidene fluoride) (PVDF)-based nanocomposites. The melt viscoelastic behaviors of PVDF and its nanocomposites were characterized. The results showed that the introduction of both the MWCNTs and bud-branched nanotubes (MWCNTs-B) increased the storage modulus, loss modulus, and complex viscosity of the nanocomposites. However, the bud-branched nanotubes were more efficient to increase the elasticity than the MWCNTs that have relatively smooth surfaces. In particular, it was observed that the bud-branched nanotubes caused an increase of normal force and crossover modulus, while for MWCNTs, no variation in the normal force and a decrease of the crossover modulus were observed.     

Exploring the possibility of GaPNTs as new materials for hydrogen storage

The possibility of hydrogen storage in gallium phosphate nanotubes (GaPNTs) as a high-capacity hydrogen storage media is studied by employing ab-initio density functional theory (DFT) calculations with a van der Waals (VdW) correction. The binding energy, the distance of the adsorbed hydrogen molecules and the charge transfer were particularly calculated. The obtained results indicate that hydrogenation of the GaPNTs is sensitive to the curvatures and chiralities of the nanotubes. It is found that the binding energy of hydrogen physisorption on GaP nanotubes is higher that on carbon nanotubes. These results are useful in the search for a proper media for hydrogen storage at ambient conditions.     

Dust acoustic wave oscillations in metallic carbon nanotubes

We present theoretical analysis of plasmon dispersion in single-walled metallic carbon nanotubes (SWCNTs) in the presence of low-frequency electromagnetic radiation, based on classical electrodynamic formulations and linearized hydrodynamic model. We assume that metallic carbon nanotubes (CNTs) are charged due to the field emission, and hence the metallic nanotubes can be regarded as charged dust rods surrounded by degenerate electrons and ions. Calculations are performed for the transverse electric (TE) and transverse magnetic (TM) waves, respectively, by solving the Maxwell and hydrodynamic equations with appropriate boundary conditions.     

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)