First principles study of work functions of single wall carbon nanotubes

We perform first principles calculations on work functions of single wall carbon nanotubes, which can be divided into two classes according to tube diameter (D). For class I tubes (D > 1 nm), work functions lie within a narrow distribution (approximately 0.1 eV) and show no significant chirality or diameter dependence. For class II tubes (D < 1 nm), work functions show substantial changes, with armchair tubes decreasing monotonically with diameter, while zigzag tubes show the opposite trend. Surface dipoles and hybridization effects are shown to be responsible for the observed work function change.     

Thermal conductance for single wall carbon nanotubes

We report a theoretical analysis of the phonon thermal conductance, κ(T), for single wall carbon nanotubes (SWCN). In a range of low temperatues up to 100 K, κ(T) of perfect SWCN is found to increase with temperature, approximately, in a parabolic fashion. This is qualitatively consistent with recent experimental measurements where the tube-tube interactions are negligibly weak. When the carbon-carbon bond length is slightly varied, κ(T) is found to be qualitatively unaltered which implies that the anharmonic effect does not change the qualitative behavior of κ(T). Received 12 June 2001     

Synthesis and comparative study of optical and electrical properties of Au-doped carbon nanotubes prepared in different reaction media

We introduce the synthesis, characterization and physical properties of gold (Au) doped multiwalled carbon nanotubes (MWCNTs) in different reaction media. In order to dope MWCNTs with Au nanoparticles (NPs), first functionalized carbon nanotubes (f-MWCNTs) were prepared. The reduction of gold (III) chloride trihydrate for synthesizing Au NPs in the presence of f-MWCNTs was performed by using sodium citrate as a reducing agent. The produced nanocomposites were characterized using FTIR, XRD and TEM analyses to explore their chemical structures and morphologies. All of the samples have been characterized by TGA and resultantly, the composite made into ethylene glycol exhibited the most concentration of Au NPs into the composite network. This work probes the optical characteristics, such as UV–vis absorption, and optical band gap. Hall effect analyses declared some pleasing variations in electrical characteristics. Remarkably, the n-type doping of Au NPs in the p-type MWCNTs’ network led to a downshift of the Fermi level. This process increased the doped samples electrical conductivity. The results indicated that modification of MWCNTs with Au NPs has generally an important role in decreasing the band gap and increasing the electrical activity of MWCNTs. Our research outcomes provide a new vision into how different reaction media could affect the characteristics of MWCNT/Au nanocomposites. We discovered that ethylene glycol could be considered as a perfect reaction medium for preparation of high-quality doped CNTs with excellent physical properties. Our effort opens up the door to far more investigations on the role of the reaction medium in products’ characteristics.     

Hydrogen adsorption on N-decorated single wall carbon nanotubes

Using density functional theory and molecular dynamics we found that N-decorated single walled (8,0) carbon nanotubes are potential high capacity hydrogen storage media. This system could store up to 6.0 wt% hydrogen at 300 K and ambient pressure, with average adsorption energy of −80 meV/(H₂). Nitrogen coverage was C₈N.     

Exciton-phonon coupling strength in single wall carbon nanotubes

The coupling strength of the exciton and different phonons, including the radial breathing mode (RBM), longitudinal (LO) and transverse (TO) optical phonons, are calculated for different diameter single wall carbon nanotubes (SWNTs) in the framework of tight-binding model. It is found that the exciton-phonon coupling strength with the LO mode or RBM shows a clear (2n+m)-family behavior due to the trigonal warping effect, but it with the TO mode remains to be zero. In the same SWNT, the E₂₂ exciton-phonon coupling strength is found to be slightly smaller than that of E₁₁ exciton. Finally, the exciton-RBM-phonon coupling strengths for several SWNTs are found to be in good agreement with the recent experimental data [Phys. Rev. Lett. 98, 037405 (2007)].     

Nitrogen ion implantation in single wall carbon nanotubes

We report an X-ray photoemission and electron energy loss study on 3 keV ion implantation in single wall carbon nanotubes. Our results show that nitrogen atoms can bind to carbon in tetrahedral sp³, defects related pyridine-like, and triangular sp² configurations and such bondings are stable for annealing up to 650 K. Heating at higher temperatures results in preferential substitutional nitrogen doping. This technique opens a new channel for controlled doping in carbon nanotubes for device applications.     

Synthesis and optical properties of silver nanoparticles in ORMOCER

Experimental results on synthesis of metal nanoparticles in ORMOCER by ion implantation are presented. Silver ions were implanted into organic/inorganic matrix at an accelerating energy of 30?keV and doses in the range of 0.25?10¹⁷ to 0.75?10¹⁷?ion/cm². The silver ions form metal nanoparticles, which demonstrate surface plasmon absorption at the wavelength of 425?C580?nm. The nonlinear absorption of new composite materials is measured by Z-scan technique using 150?fs laser pulses at 780?nm wavelength. ORMOCER matrix shows two-photon nonlinear absorption, whereas ORMOCER with silver nanoparticles demonstrates saturated absorption. Some optical applications of these composite materials are discussed.     

Nucleation of single wall carbon nanotubes of various chiralities

A simple model for the nucleation and growth of single wall carbon nanotubes from a graphene sheet at the surface of a metallic catalyst saturated in carbon is developed. It enables to predict the geometry and energy of tube embryos of all possible chiralities, as well as the way that they can grow. It is shown that armchair-like chiralities are energy preferred for geometrical reasons. This result is discussed and compared to experimental literature.     

Phonon and thermal properties of achiral single wall carbon nanotubes

A detailed theoretical study of the phonon and thermal properties of achiral single wall carbon nanotubes has been carried out using force constant model considering up to third nearest-neighbor interactions. We have calculated the phonon dispersions, density of states, radial breathing modes (RBM) and the specific heats for various zigzag and armchair nanotubes, with radii ranging from 2.8 Å to 11.0 Å. A comparative study of phonon spectrum with measured Raman data reveals that the number of Raman active modes for a tube does not depend on the number of atoms present in the unit cell but on its chirality. Calculated phonon modes at the zone center more or less accurately predicted the Raman active modes. The radial breathing mode is of particular interest as for a specific radius of a nanotube it is found to be independent of its chirality. We have also calculated the variation of RBM and G-band modes for tubes of different radii. RBM shows an inverse dependence on the radius of the tube. Finally, the values of specific heat are calculated for various nanotubes at room temperature and it was found that the specific heat shows an exponential dependence on the diameter of the tube.     

Synthesis of single wall carbon nanotubes by using arc discharge technique in nitrogen atmosphere

Single wall carbon nanotubes (SWNTs) were prepared with arc discharge technique using Ni/Co carbon composite rod in He, Ar, and N₂ atmosphere, respectively. The yield and the diameter distribution of them were compared with each other. The results show that N₂ atmosphere at low pressure gives the highest yield for the formation of SWNTs, almost comparable to that obtained with laser furnace technique. It also declares that He atmosphere seems to make SWNTs having smaller diameter distribution than those obtained in N₂ and Ar atmosphere. These findings were summarized and used for the discussion related to the formation mechanism of SWNTs.     

Electronic structure of Pd nanoparticles on carbon nanotubes

The effect of the oxygen plasma treatment on the electronic states of multi-wall carbon nanotubes (MWCNTs) is analyzed by X-ray photoemission measurements (XPS) and UPS, both using synchrotron radiation. It is found that the plasma treatment effectively grafts oxygen at the CNT-surface. Thereafter, the interaction between evaporated Pd and pristine or oxygen plasma-treated MWCNTs is investigated. Pd is found to nucleate at defective sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induced a uniform dispersion of Pd clusters at the CNT-surface. The absence of additional features in the Pd 3d and C 1s core levels spectra testifies that no Pd-C bond is formed. The shift of the Pd 3d core level towards high-binding energy for the smallest clusters is attributed to the Coulomb energy of the charged final state.     

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     

Cesium-filled single wall carbon nanotubes as conducting nanowires: scanning tunneling spectroscopy study

Metal-filled single wall carbon nanotubes (SWCNTs) are examined for possible application to conducting wires in nanoelectronics architecture. The local electronic structure of SWCNTs partially filled with cesium atoms is studied with scanning tunneling spectroscopy. The conduction and valence bands are shifted downward with two localized states in the gap at the location where the Cs atoms are filled. From a first-principles calculation, we confirm that these two gap states are bound states originating from the two lowest conduction bands.     

Adsorption of hydrogen on normal and pentaheptite single wall carbon nanotubes

Density functional calculations of the physisorption of molecular hydrogen and the dissociative atomic chemisorption on the external surface of hexagonal and pentaheptite carbon nanotubes, have been carried out. Physisorption binding energies are near 100 meV/molecule and are similar on metallic and semiconducting nanotubes. Full coverage of the nanotube with one molecule per graphitic hexagon decreases the binding energy per molecule. Chemisorption binding energies per H atom are larger on pentaheptites than on hexagonal carbon nanotubes. The molecular physisorption and dissociative chemisorption states on pentaheptites have very similar total energies (some chemisorbed states are even slightly more stable than the physisorbed states), while on hexagonal carbon nanotubes molecular physisorption is more stable than dissociative chemisorption. However, a substantial energy barrier has to be overcome to go from physisorption to dissociative chemisorption in both types of nanotubes.     

Optical properties of single wall carbon nanotubes dispersed in biopolymers

In this paper we report the optical studies of single wall carbon nanotubes dispersed in biomaterials. We have obtained very stable suspensions of SWNTs, which allowed us to get good photoluminescence signal from the individually dispersed nanotubes. These new hybrid systems may find some applications in bionanocomposites with photoluminescence properties and in biosensors. Furthermore, the dispersion of carbon nanotubes in these biocompatible materials is important for evaluating the toxicity of either isolated or lightly bundled single wall carbon nanotubes.     

Study on the electronic structure and hydrogen adsorption by transition metal decorated single wall carbon nanotubes

The ground state geometry and electronic structure of various 4d transition metal (TM) atom (Y, Zr, Nb and Mo) decorated single wall carbon nanotubes (SWCNTs) are obtained using density functional theory and the projector augmented wave (PAW) method. We found a systematic change in the adsorption site of the transition metal atom with increasing number of d electrons. We also predicted that Y and Zr decorated SWCNTs are metallic whereas Nb and Mo decorated SWCNTs are semiconducting. From detailed electronic structure and Bader charge analysis we found that the systematic variation of the adsorption site with the number of d electrons is related to the decreasing amount of charge transfer from the TM atom to the SWCNT along the 4d series. We have also studied the hydrogen adsorption capabilities of these decorated SWCNTs to understand the role of transition metal d electrons in binding the hydrogen molecules to the system. We found that metallic SWCNT + TM systems are better hydrogen adsorbers. We showed that the hydrogen adsorption by a TM decorated SWCNT will be maximum when all the adsorptions are physisorption and that the retention of magnetism by the system is crucial for physisorption.     

Multi-walled carbon nanotubes supported Cu-doped ZnO nanoparticles and their optical property

Multi-walled carbon nanotubes (MWNTs)/Cu-doped ZnO composite powders were prepared by co-precipitation method, and were characterized by X-ray diffraction, electron microscopy, fluorescence spectrum, and ultraviolet spectrum. Experimental results show that the MWNTs can be modified by Cu-doped ZnO nanoparticles with hexagonal wurtzite structure after annealed at 450?°C, and the nanoparticle size is about 15?nm. Two ultraviolet (UV) peaks and a green band centered at about 510?nm are observed in the fluorescence spectrum of MWNTs/Cu-doped ZnO composite powder annealed at 450?°C. Furthermore, MWNTs and Cu doping significantly improve the UV absorption ability of ZnO.     

Fabrication and photochromic study of titanate nanotubes loaded with silver nanoparticles

Pure anatase-TiO₂ and/or titanate nanotubes, photochromic Ag loaded titanium dioxide nanotubes (TNTs) and AgCl loaded titanate nanotubes were synthesized by hydrothermal method. The pH value during the neutralization process plays a crucial role in controlling the morphology and composition of the nanotubes. All these nanotubes were confirmed by XRD, TEM, EDS and XPS analysis. Most of them have open ends with inner/outer diameters of 7/10 nm and several hundred nanometers in length. For photochromic behavior in the case of AgCl-titanate nanotubes, the red color can be clearly observed after irradiation by red light, while the yellow, green, blue ones displayed pale black after the corresponding irradiation. On the other hand, Ag loaded TNT sample exhibited multicolor photochromism corresponding to that of incident light. The photoreduction of silver halide to Ag particle in the case of loaded AgCl particles and a particle-plasmon-assisted electron transfer from Ag nanoparticles to TiO₂ in the case of loaded Ag particles are considered to be responsible for this different behavior.     

Investigation of halloysite nanotubes with deposited silver nanoparticles by methods of optical spectroscopy

Halloysite nanotube composites covered by silver nanoparticles with the average diameters of 5 nm and 9 nm have been studied by methods of optical spectroscopy of reflectance/transmittance and Raman spectroscopy. It has been established that silver significantly increases the light absorption by nanocomposites in the range of 300 to 700 nm with a maximum near 400 nm, especially for the samples with the nanoparticle size of 9 nm, which is explained by plasmonic effects. The optical absorption increases also in the long-wavelength spectral range, which seems to be due to the localized electronic states in an alumosilicate halloysite matrix after deposition of nanoparticles. Raman spectra of nanocomposites reveal intense scattering peaks at the local phonons, whose intensities are maxima for the samples with the silver nanoparticle sizes of 9 nm, which can be caused by plasmonic enhancement of the light scattering efficiency. The results show the ability to use halloysite nanotube nanocomposites in photonics and biomedicine.