The morphologies of Lennard-Jones liquid encapsulated by carbon nanotubes

Using molecular dynamics simulations, we studied the morphologies of Lennard-Jones liquid encapsulated in carbon nanotubes (CNTs) for a wide range of liquid–CNT interaction, system size and temperature. The morphology of liquid is found to be sensitive to the filling ratio of liquid (a ratio of liquid volume to the available volume of CNT pore) and the liquid–CNT interaction. The ‘phase diagram’, namely by the morphologies versus the liquid–CNT interaction and the filling ratio, is obtained. In most cases, the liquid inside CNTs forms a thin liquid shell attached to a carbon wall when the filling ratio is small. With the increasing of the filling ratio, liquid tends to form droplet. As the filling ratio increases further, liquids form a cylinder with finite length. Finally, the whole inner space of CNT was filled with liquid when the filling ratio is large enough. Current studies could shed light on the adsorption and flow of liquid inside CNTs.     

Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

Molecular dynamics simulations have been performed to investigate the structures of Lennard–Jones(LJ) nanowires(NWs) encapsulated in carbon nanotubes(CNTs). We find that the structures of NWs in a small CNT only adopt multi-shell motifs, while the structures of NWs in a larger CNT tend to adopt various motifs. Among these structures, three of them have not been reported previously. The phase boundaries among these structures are obtained regarding filling fractions, as well as the interaction between NWs and CNTs.     

Preparation and characterization of carbon nanotubes encapsulated GaN nanowires

A novel two-step catalytic reaction is developed to synthesize gallium nitride nanowires encapsulated inside carbon nanotubes (GaN@CNT). The nanowires are prepared from the reaction of gallium metal and ammonium using metals or metal alloys as a catalyst. After the formation of the nanowires, carbon nanotubes are subsequently grown along the nanowires by chemical vapor deposition of methane. The structural and optical properties of pure GaN nanowires and GaN@CNT are characterized using scanning electron microscopy, transmission electron microscopy, X-ray diffraction, energy dispersive X-ray spectroscopy and Raman spectroscopy. The results show that GaN nanowires are indeed encapsulated inside carbon nanotubes. The field emission studies show that the turn-on field of GaN@CNT is higher than that of carbon nanotubes, but substantially lower than that of pure GaN nanowires. This work provides a wide route toward the preparation and applications of new one-dimensional semiconductor nanostructures.     

Low temperature one-step synthesis of cobalt nanowires encapsulated in carbon

The one-step method of carbon nanotubes filled with continuous cobalt nanowires (CoF-CNT) synthesis is presented. Co/ZSM-5 (8 wt% Co) was used as catalyst for CoF-CNT production by methane decomposition at the temperature of 400 °C and 800 °C at atmospheric pressure in a conventional gas-flow system. The average diameter of the CoF-CNT is about 25 and 40 nm for products obtained at 400 °C and at 800 °C, respectively. The average size of coherently scattering domains along the normal to graphite layers L _c , the interlayer spacing d ₀₀₂, the graphitization degree of carbon, and the relative intensities of the G and D bands in Raman spectroscopy were determined to characterize the quality of carbon. It was proved that cobalt-filled carbon nanotubes can be produced by a simple method. The results of XRD, FE-SEM, and TEM show that CoF-CNT can be obtained even at 400 °C by catalytic decomposition of methane. On the basis of XRD, TEM, Raman spectroscopy was found that at a temperature of 800 °C, a better quality of carbon was produced.     

Novel nanotubes and encapsulated nanowires

2 mixtures. Prolonged electron irradiation of these nanowires leads to axial growth and to dynamic transformations. These observations suggest ways in which materials may be modified by microencapsulation and irradiation. Received: 31 July 1997/Accepted: 6 October 1997     

Magnetism of Fe,Co, and Ni nanowires encapsulated in carbon nanotubes

We have investigated the electronic and magnetic properties of Fe, Co, and Ni nanowires encapsulated in carbon nanotubes (CNTs) using spin polarized ab initio calculation. The incorporated systems with hollow region between the nanowire and the C shell have the enhanced magnetic moments compared to the ferromagnetic nanowires tightly wrapped by CNTs. The Co nanowire encapsulated in CNTs is a strong ferromagnet and has high spin polarization regardless of the distance between the nanowire and the C shell. The results show that the Co-filled CNTs are useful for spin polarized transport nanodevice.     

Crystal orbital study on the combined carbon nanowires constructed from linear carbon chains encapsulated in zigzag double-walled carbon nanotubes

This work has presented first-principle self-consistent field crystal orbital studies of combined carbon nanowires (CNWs) consisted of linear carbon chains encapsulated in zigzag double-walled carbon nanotubes (DWCNTs). The geometrical structures, relative stabilities and electronic properties of CNWs made of DWCNTs and single-walled carbon nanotubes are investigated and compared in details. As adding second outer tube, enhanced stabilities of the CNWs made of DWCNTs are detected from viewpoint of energies. The calculated band structures show that all CNWs studied are metals with zero energy gap. It is found that the atomic density of the carbon chain and the size of the tube are important to modulate the electronic properties of the CNWs. Since chemical bonding is not formed among the constitute parts of CNWs, the interaction among the subsections are analyzed based on orbital hybridization and charge transfer, which both play the leading roles on the energies and band structures of the CNWs. The computed charge carrier mobility of encapsulated carbon chain is much larger than that of the free carbon chain, reaches 10⁵–10⁶ cm² V⁻¹ at room temperature. The filling carbon chain can be considered as one of the narrowest one-dimensional electronic nanowires covered by outer DWCNT. Moreover, the elastic properties of CNWs are studied based on the results of Young's modulus.     

Structural,electronic and magnetic properties of hcp Fe,Co and Ni nanowires encapsulated in zigzag carbon nanotubes

The structural, electronic and magnetic properties of hcp transition metal (TM = Fe, Co or Ni) nanowires TM₄ encapsulated inside zigzag nanotubes C(m, 0) (m = 7, 8, 9, 10, 11 or 12), along with TM _n (n = 4, 10 or 13) encapsulated inside C(12, 0), have been systematically investigated using the first-principle calculations. The results show that the TM nanowires can be inserted inside a variety of zigzag carbon nanotubes (CNTs) exothermically, except from the systems TM₄@(7, 0) and TM₁₃@(12, 0) which are endothermic. The charge is transferred from TM nanowires to CNTs, and the transferred charge increases with decreasing CNT diameter or increasing nanowire thickness. The magnetic moments of hybrid systems are smaller than those of the freestanding TM nanowires, especially for the atoms on the outermost shell of the nanowires. The magnetic moment per TM atom of TM/CNT system increases with increasing CNT diameter or decreasing nanowire thickness. Both the density of states and spin charge density analysis show that the spin polarization and the magnetic moments of all hybrid systems mainly originate from the TM nanowires, implying these systems can be applied in magnetic data storage devices.     

Metallization of the semiconducting carbon nanotube by encapsulated bromine molecules

We use ab initio density-functional calculations to investigate the electronic structure of the bromine-adsorbed carbon nanotubes. When a Br₂ molecule is inside the (10,0) carbon nanotube, a trace of electron charge transfers from the nanotube to the Br₂ adsorbate, resulting in an increased Br–Br bond length. When the supercell contains two Br₂ molecules, total energy calculations reveal the formation of a linear chain of bromine atoms inside the carbon nanotube. Electron transfer from the nanotube to the atomic chains of the bromine adsorbates is much enhanced even in large-diameter nanotubes. We suggest that an exposure of the tip-opened carbon nanotube samples to a modest Br₂ partial pressure could result in a strong hole-doping of the nanotube, which makes the semiconducting nanotubes nearly metallic.     

Functionalization of carbon encapsulated iron nanoparticles

Carbon-encapsulated magnetic nanoparticles are a new class of materials where the core magnetic nanoparticle is protected from reactions with its environment by graphite shells. Having a structure similar to carbon nanotubes, these nanoparticles could be potentially functionalized using methods which are already applied to those structures. We present the effects of acidic treatments based on HCl, HNO₃, and H₂SO₄ on these nanoparticles highlighting the impact on their magnetic and surface properties. We show that acidic treatments based on HNO₃ can be successfully applied for the generation of carboxylic groups on the surface of the nanoparticles. Using methylamine as a model, we demonstrate that these functional groups can be used for further functionalization with amino-containing biomolecules via diimide-activated amidation.     

Ab initio study of iron nanowires encapsulated inside silicon nitride nanotubes

In the present paper, the iron nanowires (containing single Fe atomic chain and Fe_n nanowire (n=5, 9 and 13)) encapsulated in (8,8) silicon nitride nanotubes (SiNNTs) have been investigated systematically using the first-principles within GGA. For the pristine (8,8) SiNNT, a ferromagnetic ground state is more favorable, and the semiconducting character is observed. After single Fe atom chain encapsulated inside (8,8) SiNNT, two possible configurations are determined depending on the distance from the wire to the tubewall. Furthermore, these two configurations keep high spin-dependent transport and thus can be used in spintronics devices. As for the Fe_n nanowires encapsulated in (8,8) SiNNTs (Fe_n@(8,8)), the spin-dependent transport are badly disturbed, but the stabilities of metal wires are reinforced in Fe_n@(8,8) systems. In particular, an enhanced ferromagnetism is observed after the Fe₁₃ nanowire encapsulated into the (8,8) SiNNT. The results suggest that the Fe_n@(8,8) systems can be used in the magnetic storage industries.     

Large-scale quantum mechanical simulations of carbon nanowires

The stability of quasi-one-dimensional structures of carbon is investigated using a generalized tight-binding molecular-dynamics scheme. Large-scale simulations are made possible by the parallel implementation of the diagonalization routines. Our results show that these structures can be stable provided that their geometries consist of a core of four-fold coordinated atoms, surrounded by a three-fold coordinated outer surface accommodating one of the most stable reconstructions of bulk diamond structure.     

Adsorption isotherm of a Lennard-Jones nitrogen in a carbon slitlike pore

A density functional perturbation approximation based both on second-order perturbation theory and on the pore average density has been proposed to study the adsorption hysteresis of nitrogen in a carbon slit pore. The main advantage of the present approximation is that it is computationally much simpler than the original density functional approximation based on the second-order perturbation theory of liquids, and can be applied to several model fluids confined in a strong external field in order to study their structural and thermodynamic properties. The calculated adsorption hysteresis for the confined Lennard-Jones nitrogen is in very good agreement with computer simulation, even if its accuracy slightly deteriorates for the desorption branch. The calculated equilibrium particle density distributions also compare well with computer simulations, and are better than those of a density functional theory based on the so-called mean-field approximation.     

Preparation and structure of carbon encapsulated copper nanoparticles

Carbon-encapsulated copper nanoparticles were synthesized by a modified arc plasma method using methane as carbon source. The particles were characterized in detail by transmission electron microscope, high-resolution transmission electron microscopy, selected-area electron diffraction, X-ray diffraction, thermogravimetric and differential scanning calorimetry. The encapsulated copper nanoparticles were about 30 nm in diameter with 3–5 nm graphitic carbon shells. The outside graphitic carbon layers effectively prevented unwanted oxidation of the copper inside. The effect of the ratio of He/CH₄ on the morphologies and the formation of the carbon shell were investigated.     

Synthesis and characterization of crystalline carbon nitride nanowires

Carbon nitride nanowires were synthesized by thermal nitridation of multiwalled carbon nanotubes in a horizontal tube furnace. Scanning electron microscopy and transmission electron microscopy images revealed the large-scale formation of nanowires. Selected-area electron diffraction images and high-resolution transmission electron microscopy images show that the as-synthesized nanowires grow preferentially along the [110] direction, with diameters of 15 to 100 nm and lengths from several tens of micrometers to several millimeters. Here, the growth mechanism of these nanowires is proposed.     

Aligned Ni nanoparticle arrays encapsulated in carbon nanotubes

Using the carbon nanotube (CNT) arrays embedded in anodic aluminum oxide (AAO) template as an electrode, large amounts of Ni nanoparticles have been encapsulated into the CNTs by an alternating current (AC) electrodepostion technique. As deposited Ni nanoparticles with a typical size of 50–60 nm randomly nucleated on the CNT walls, thus inhomogeneously distributed in the CNTs. After annealing at 600 ^°C, the nanoparticles transformed into quasi-spherical structures with the diameter increasing to 60–80 nm. The quasi-spherical nanoparticles were aligned in orderly rows along the axis of the CNT channels. Magnetic hysteresis measured at 5 K showed that the coercivity was 450 Oe for the as-deposited sample and 385 Oe for annealed sample, with the applied magnetic field parallel with the CNT’s axis. The structures and magnetic properties were discussed for both as-deposited and annealed samples.     

Growth of single-walled carbon nanotubes on silicon nanowires

Single-walled carbon nanotubes (SWNTs) have been grown on silicon nanowires (SiNWs) by ethanol chemical vapor deposition (CVD) with Co catalysts. We have found that a surface SiO_x layer of SiNWs is necessary for the formation of active Co catalysts. In fact, the yield of the SWNT/SiNW heterojunctions gradually decreases as the thickness of the surface SiO_x layer decreases. Since thin SiNWs are transparent to an electron beam, the Co nanoparticles on SiNWs can be easily observed as well as SWNTs by TEM. Therefore, the relationship between the diameters of each SWNT and its catalyst nanoparticle has been investigated. The diameters of SWNTs are equal to or slightly smaller than those of the catalyst nanoparticles.     

Formation and microstructure of carbon encapsulated superparamagnetic Co nanoparticles

Carbon encapsulated magnetic cobalt nanoparticles have been synthesized by the modified arc-discharge method. Both high resolution transmission electron microscopy (HREM) and powder X-ray diffraction (XRD) profiles reveal the presence of 8–15 nm diameter crystallites coated with 1–3 carbon layers. In particular, HREM images indicate that the intimate and contiguous carbon fringe around those Co nanoparticles is good evidence for complete encapsulation by carbon shell layers. The encapsulated phases are identified as hcp α-Co, fcc β-Co and cobalt carbide (Co₃C) nanocrystals using X-ray diffraction (XRD), nano-area electron diffraction (SAED) and energy dispersive X-ray analysis (EDX). However, some fcc β-Co particles with a significant fraction of stacking faults are observed by HREM and confirmed by means of numerical fast Fourier transform (FFT) of HREM lattice images. The carbon encapsulation formation and growth mechanism are also reviewed.     

Enhancement of electron field emission by carbon coating on vertically aligned Si nanowires

Electron field emission properties of vertically aligned Si nanowires, synthesized by chemically etching p-type Si wafers with different etching times were investigated in detail. Fabrication of Si nanowires was confirmed by field emission scanning electron microscopic investigation. It was observed that a thin layer of amorphous carbon coating over the grown Si nanowires enhanced the field emission properties significantly.     

掺氢、掺氮碳纳米线的合成及其焊接

利用一种有效而别致的双离子(N⁺和Ar⁺)辐照和热处理技术合成并焊接无定形碳纳米线(ACNWs).实验样品用高分辨透射电子显微镜(HRTEM)进行了表征证实,适当搭配的双离子辐照与热处理的结合将会引起多壁碳纳米管无定形化并导致相互交叉纳米线的焊接.此外碳结构相变中的原子演化也在目前已有的概念基础上进行了简单地讨论. 关键词： 无定形碳纳米线 相变 透射电子显微镜