Electron emission from arrays of carbon nanotubes/fibres

The overall aim of this work is to produce arrays of field emitting microguns, based on carbon nanotubes, which can be utilised in the manufacture of large area field emitting displays, parallel e-beam lithography systems and electron sources for high frequency amplifiers. This paper will describe the work carried out to produce patterned arrays of aligned multiwall carbon nanotubes (MWCNTs) using a dc plasma technique and a Ni catalyst. We will discuss how the density of the carbon nanotube/fibres can be varied by reducing the deposition yield through nickel interaction with a diffusion layer or by direct lithographic patterning of the Ni catalyst to precisely define the position of each nanotube/fibre. Details of the field emission behaviour of the different arrays of MWCNTS will also be presented.     

Surface energy anisotropy of iron surfaces by carbon adsorption

To investigate the surface energy anisotropy of carbon-adsorbed iron surfaces related to carbon nanotube growth we have performed self-consistent pseudopotential density-functional calculations. The iron particle’s equilibrium shape is obtained from the Wulff construction using the calculated surface energies. We investigate the adsorption and diffusion of carbon atoms on the iron surfaces. It is found that the desorption energy of the carbon atoms and the activation energy for carbon diffusion are very different on different facets. Using the energetics of carbon-adsorbed iron surfaces, we evaluate the formation energies of the surfaces as a function of carbon chemical potential. Since the surface energies of the low-index iron facets are affected differently by the presence of carbon, the crystal shape is changed correspondingly.     

Molecular dynamics simulations of hydrogen adsorption/desorption by palladium decorated single-walled carbon nanotube bundle

Utilising molecular dynamics simulations, the hydrogen molecules adsorption isotherms of the (8,?0) palladium decorated single-walled carbon nanotube (SWNT) were obtained. The hydrogen adsorption was studied on the external, interstial and internal surfaces of the SWNT bundle at several temperatures ranging from 77 to 400?K. The results were compared with the bare single-walled carbon nanotube bundle under the same conditions. The decorated carbon nanotube bundle hydrogen adsorption was significantly higher than that of the bare one. The hydrogen desorption and readsorption were studied using temperature as the readsorption/desorption variable. The rate constants were calculated for the hydrogen desorption at different temperatures. The calculated decorated SWNT bundle hydrogen desorption activation energy was higher than that for the bare SWNT bundle. The calculated activation energies for the hydrogen desorption in both nanotube bundles specified the temperature dependency of hydrogen desorption.     

Electronic properties of alkali-metal intercalated single walled carbon nanotubes

We present a comparative study of the electronic properties of sodium and lithium intercalated single walled carbon nanotubes in a bucky paper sample by electron energy loss spectroscopy and photoemission spectroscopy. We have found that at room temperature both sodium and lithium rapidly diffuse into the bulk of the sample while different magnitudes of charge transfer from Na and Li to the nanotube bundles have been observed. The maximum observed displacement of the Fermi level is almost the same for both alkali although Na and Li induce quite different changes in the carbon nanotube electronic structure. We interpret our results as a more covalent character of the Li-carbon nanotube interaction with respect to the ionic character of the Na-carbon nanotube interaction; the localization of the charge density along the Li-C bond is responsible for an intertube interaction within the carbon nanotube ropes.     

Interaction of alkanethiols with single-walled carbon nanotubes: First-principles calculations

We report the results of our first-principles study based on density functional theory on the interaction of alkanethiols with both defected and defect-free single-walled carbon nanotube (SWCNT). The adsorption energies are calculated for various configurations such as alkanethiol molecule approaching to defect sites heptagon, hexagon, and pentagon in defective tube, and another case where the alkanethiol approaching to hexagon in defect-free nanotube. The calculated results showed that alkanethiols are rather strongly bound to the outer surface of both the defected and defect-free carbon nanotubes with the binding energy of about −50.58 kcal/mol, consistent with the experimental result. We also find that alkanethiols prefer to be adsorbed on the hexagon ring site of defect-free nanotube. Furthermore, the effect of alkanethiols chain length on the adsorption of alkanethiols on carbon nanotubes has been investigated, and the obtained results reveal that the longer alkanethiols bind rather more strongly to the nanotube surface.     

Multiple Andreev reflections in a carbon nanotube quantum dot

We report resonant multiple Andreev reflections in a multiwall carbon nanotube quantum dot coupled to superconducting leads. The position and magnitude of the subharmonic gap structure is found to depend strongly on the level positions of the single-electron states which are adjusted with a gate electrode. We discuss a theoretical model of the device and compare the calculated differential conductance with the experimental data.     

Methane in carbon nanotube: molecular dynamics simulation

The behaviour of methane molecules inside carbon nanotubes at room temperature is studied using classical molecular dynamics simulations. A methane molecule is represented either by a shapeless super-atom or by a rigid set of five interaction centres localized on atoms. Different loadings of methane molecules ranging from the dense gas density to the liquid density, and the influence of flexibility of the CNT on structural and dynamic properties of confined molecules are considered. The simulation results show the decreases of the diffusion coefficient of methane molecules with density. At higher densities diffusion coefficient values are almost independent of molecular shape, but at low densities one observes faster motion of the super-atom molecule than that for the tetrahedral model of the molecule. For loadings of methane considered here the nanotube flexibility, introduced by the reactive empirical bond order (REBO) potential for interactions between carbon atoms of nanotube, does not have an effect on diffusivity of methane molecules, and its impact on the molecular structure is weak. It is found that methane molecules in the vicinity of the nanotube wall show tripod orientation with respect to the nanotube surface.     

Single-walled carbon nanotubes formation with a continuous CO2-laser: experiments and theory

It has been proved [1] that the use of a CO₂-laser system operating in continuous wave mode (cw) can be efficiently used for the production of carbon single-walled nanotubes (SWNTs). In this article we first describe in detail the variable experimental conditions (different ambient gases, static gas pressure, and gas flow) for SWNT formation and summarize the results of the characterization studies of the synthesized materials. Second, we analyze the influence of the different experimental conditions on the SWNTs formation process. We show that the heat transport, kinetic, and diffusion processes allow us to explain seemingly different formation conditions in a qualitative and semi-quantitative agreement with the experimental results. The presented self-consistent scenario for nanotube formation in a gas phase allowed us to propose future experiments on testing the mechanism of nanotube formation.     

Hexagonal silicon nanotube confined inside a carbon nanotube: A first-principles study

We studied the stability, geometrical structures and electronic energy band of hexagonal silicon nanotube (SiNT) confined inside carbon nanotubes based on first-principle calculations. The results show that the encapsulating process of SiNT is exothermic in (9,9) carbon nanotube while endothermic in (8,8) and (7,7) carbon nanotubes. When the SiNT is inserted into (9,9) carbon nanotube, the insertion energy is about 0.09 eV. Energy band of SiNT@(9,9) nanotube is not distorted greatly compared with the superposition of bands of isolated SiNT and (9,9) carbon nanotube. Especially, a parabolic band occurs near the Fermi level of energy band in SiNT@(7,7) nanotube. Such a band could be a nearly free electronic state originating from carbon nanotube. Moreover, we discuss the variation of total energy as the SiNT rotates around its axis inside carbon nanotubes.     

Spin configurations of a carbon nanotube in a nonuniform external potential

We study, theoretically, the ground state spin of a carbon nanotube in the presence of an external potential. We find that when the external potential is applied to a part of the nanotube, its variation changes the single electron spectrum significantly. This, in combination with Coulomb repulsion and the symmetry properties of a finite length armchair nanotube, induces spin flips in the ground state when the external potential is varied. We discuss the possible application of our theory to recent measurements of Coulomb-blocked peaks and their dependence on a weak magnetic field in armchair carbon nanotubes.     

Optical response of small-diameter semiconducting carbon nanotubes under exciton-surface-plasmon coupling

We analyze the optical response of small-diameter (?1 nm) semiconducting carbon nanotubes under the exciton-surface-plasmon coupling. Calculated optical absorption lineshapes exhibit the significant line (Rabi) splitting ∼0.1-0.3 eV as the exciton energy is tuned to the nearest interband surface plasmon resonance of the nanotube so that the mixed strongly coupled surface plasmon-exciton excitations are formed. We discuss possible ways to bring the exciton in resonance with the surface plasmon. The exciton-plasmon Rabi splitting effect we predict here for an individual carbon nanotube is close in its magnitude to that previously reported for hybrid plasmonic nanostructures artificially fabricated of organic semiconductors deposited on metallic films. We believe this effect may be used for the development of carbon nanotube based tunable optoelectronic device applications in areas such as nanophotonics and cavity quantum electrodynamics.     

Dependence of the electrical properties of defective single-walled carbon nanotubes on the vacancy density

The relationship between the electric properties and the vacancy density in single-walled carbon nanotubes has been investigated from first principles as well as the dependence of the influencing range of a vacancy in the nanotube on the nanotube chirality.Compared with the long-range interaction of the vacancies in a single-walled carbon nanotube with non-zero chiral angle,a much shorter interaction was found between vacancies in a zigzag single-walled carbon nanotube.In this study,we investigated the bandstructure fluctuations caused by the nanotube strain,which depends on both the vacancy density and the tube chirality.These theoretical results provide new insight to understand the relationship between the local deformation of a defective single-walled carbon nanotube and its measurable electronic properties.     

Encapsulation of methane molecules into carbon nanotubes

Methane gas (CH₄) is a chemical compound comprising a carbon atom surrounded by four hydrogen atoms, and carbon nanotubes have been proposed as possible molecular containers for the storage of such gases. In this paper, we investigate the interaction energy between a CH₄ molecule and a carbon nanotube using two different models for the CH₄ molecule, the first discrete and the second continuous. In the first model, we consider the total interaction as the sum of the individual interactions between each atom of the molecule and the nanotube. We first determine the interaction energy by assuming that the carbon atom and one of the hydrogen atoms lie on the axis of the tube with the other three hydrogen atoms offset from the axis. Symmetry is assumed with regard to the arrangement of the three hydrogen atoms surrounding the carbon atom on the axis. We then rotate the atomic position into 100 discrete orientations and determine the average interaction energy from all orientations. In the second model, we approximate the CH₄ molecule by assuming that the four hydrogen atoms are smeared over a spherical surface of a certain radius with the carbon atom located at the center of the sphere. The total interaction energy between the CH₄ molecule and the carbon nanotube for this model is calculated as the sum of the individual interaction energies between both the carbon atom and the spherical surface and the carbon nanotube. These models are analyzed to determine the dimensions of the particular nanotubes which will readily suck-up CH₄ molecules. Our results determine the minimum and maximum interaction energies required for CH₄ encapsulation in different tube sizes, and establish the second model of the CH₄ molecule as a simple and elegant model which might be exploited for other problems.     

Multimode transport in Schottky-barrier carbon-nanotube field-effect transistors

We present a detailed study on the impact of multimode transport in carbon nanotube field-effect transistors. Under certain field conditions electrical characteristics of tube devices are a result of the contributions of more than one one-dimensional subband. Through potassium doping of the nanotube the impact of the different bands is made visible. We discuss the importance of scattering for a stepwise change of current as a function of gate voltage and explain the implications of our observations for the performance of nanotube transistors.     

硅纳米颗粒在碳纳米管表面生长的分子动力学模拟

采用分子动力学模拟方法研究了硅纳米颗粒在碳纳米管上的生长，并分析了这种复合材料的基本结构.研究表明，由于硅原子和碳纳米管之间的相互作用以及碳纳米管的巨大的表面曲率，硅原子在碳纳米管表面不是形成覆盖碳纳米管的二维薄膜，而是生成具有三维结构的硅纳米颗粒.小纳米颗粒的结构和无基底条件下生成的颗粒结构基本一致.对于大纳米颗粒，不同于无基底条件下形成的球状纳米晶体硅结构，硅纳米颗粒沿管轴方向伸长，其结构为类似于硅晶体的无定形网络结构. 关键词： 纳米颗粒 碳纳米管 硅 分子动力学模拟     

A new class of photo-induced phenomena in siloxane films

The light induced atomic desorption effect, known as LIAD, is observed whenever Pyrex cells, coated with siloxane films and containing alkali atoms, are illuminated. LIAD is a non-thermal phenomenon and it can be observed even with very weak light intensities. We show that the simultaneous contribution to the photo-emission of atoms adsorbed both at the film surface and within the film must be taken into account in order to fit the experimental data. We demonstrate that both the desorption efficiency and the diffusion coefficient of the alkali atoms embedded in the dielectric film depend on the desorbing light intensity. These features characterize a new class of photo-induced phenomena whose analysis gives new insights in the comprehension of the atom-surface interaction and of the atom-bulk diffusion and opens interesting perspectives for applications. Received 27 April 2000 and Received in final form 15 September 2000     

碳纳米管束中的正电子理论

采用中性原子叠加模型和有限差分方法(SNA-FD)计算了大范围内不同管径的单壁碳纳米管束中的正电子情况，发现对于单壁碳纳米管束，正电子的主要湮没区域，湮没对象和正电子寿命随碳纳米管管径的不同而发生规律性变化.计算得到管径范围在0.8—1.6nm的碳纳米管束的正电子寿命范围为332—470ps，与实验测得的394ps符合较好.     

STM/STS investigation of carbon nanotube junctions

In this paper we present scanning tunneling microscopy/spectroscopy investigations of multiwall carbon nanotube junctions. We concentrated on bent and narrowing junctions, which my be formed by introducing pentagon–heptagon defects into a hexagonal network of a carbon nanotube. It was expected that the defects introduced to the nanotube could cause changes in the local density of states. The scanning tunneling spectroscopy results were used to search for and identify these defects. We also discuss a hypothesis for a combination of a telescope junction and a pentagon–heptagon induced junction. PACS 68.37.Ef; 73.22.–f; 61.46.Fg; 71.20.Tx     

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.