Effect of an organic liquid on the surface energy of scandium and titanium

The dependence of the energy at a metallic crystal face-organic liquid interface on the dielectric permeability of the liquid is determined using a modified version of the electron statistical theory. The results from calculating the orientational dependence of the energy at the interfaces between α-Sc and α-Ti polymorphic phases and hexane, nonane, benzene, and o-xylene are described.     

Determination of the exciton binding energy in single-walled carbon nanotubes

We report that measurements of the Raman intensity versus applied voltage are sensitive to filling of the density of states and enable us to measure the second band gap in specific semiconducting single-walled carbon nanotubes (SWNTs). Raman scattering preferentially selects sets of SWNTs whose excitonic transitions are resonant with the incident or scattered photon energies. Simultaneous measurement of the electronic gap and exciton resonance allows us to infer binding energies for the exciton of 0.49+/-0.05 and 0.62+/-0.05 eV for tubes of (10, 3) and (7, 5), respectively. Metallic SWNTs exhibit no excitonic feature.     

Interaction of scandium and titanium atoms with a carbon surface containing five- and seven-membered rings

The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.     

Adsorption on the graphene surface of carbon nanotubes and their energy spectrum

The conditions of formation of local states in the energy spectra of semi-infinite carbon nanotubes with regularly arranged atoms adsorbed on the outer surface are studied in the π-electron approximation. The influence of the adsorption type (physical and chemical), the donor-acceptor properties of adsorbed atoms, their concentration on the graphene surface, and the nanotube diameter on the characteristics of the local states that arise is considered. It is shown that both physical and chemical adsorptions cause a decrease in the band gap separating the upper filled energy band and the lower vacant band. This effect can significantly change the electrical and optical properties of the nanotubes under consideration in comparison with the initial “pure” tubulene.     

Calculation of the surface binding energy for ion sputtered particles

In this paper, we consider a simple model, based on the electronegativity concept, which makes it possible to calculate the surface binding energy of any particles, sputtered from a solid surface by ion bombardment. The model contains empirical equations for calculation of “ionic” and “covalent” parts of the binding energy happened between a surface atom and its close neighbors. The model is strongly desirable in the case of the ion sputtering of any strong electronegative (C, N, O, F, Cl, etc.) or electropositive elements (alkali metals, rare earth elements) from semiconductor surfaces, when the strong ionic binding between these elements and the surface atoms can be estimated.     

锯齿型单壁碳纳米管的广义层错能计算

基于密度泛函理论的第一性原理方法,计算了两种不同半径的锯齿型单壁碳纳米管以及单层石墨的广义层错能曲线。对小位移处广义层错能曲线进行斜率拟合所得切变模量与其它文献值一致。对三条广义层错能曲线的对比可知,锯齿型碳纳米管与单层石墨的广义层错能曲线相近,锯齿型单壁碳纳米管的曲率效应不明显。     

钛碳化物改性碳纳米管的场发射性能

通过在碳纳米管(CNTs)表面沉积钛薄膜并经过高温真空退火处理,在CNTs表面形成了低功函数的钛碳化物.研究了钛碳化物改性CNTs的场发射性能,并利用X射线光电子能谱(XPS)对改性碳管进行了结构表征.实验结果表明,高温真空退火可使沉积在CNTs表面的钛原子与碳原子发生化学反应生成钛碳化物;经钛碳化物改性处理的CNTs的场发射性能明显改善,开启电场由改性前的121降低到104V/μm,当电场强度为234V/μm时,场发射电流密度由改性前的23增大到改性后的13.5mA/cm²,同时,CNTs的表面抗离子轰击能力增强,发射稳定性改善.对钛碳化物改性增强CNTs薄膜场发射性能的机理进行了分析. 关键词： 碳纳米管 钛碳化物 场发射 结构表征     

单壁碳纳米管杂化轨道计算

根据轨道杂化理论以及碳纳米管的几何结构,计算了(n,0),(n,n)和(n,m)三种单壁碳纳米管的杂化轨道,给出了杂化轨道s轨道成分和p轨道成分的解析式.对于管径较小的纳米管,锯齿型(n<40),扶手椅型(n<20),手性型(n<30,m相似文献   

Atomic-force microscopy studies of the complexes of DNA and single-wall carbon nanotubes

The interaction of DNA samples extracted from tobacco leaves of two types with carbon nanotubes (CNTs) was studied. Atomic-force microscopy images of DNA-CNT complex films were obtained. The possibility of forming ordered self-assembling structures in a DNA-CNT film was shown.     

Calculation of the sizes of individual few-walled carbon nanotubes and their bundles

The temperature dependences of the number of nucleating single-walled and few-walled nanotubes and their diameter have been determined over a wide range of model parameters in the framework of the problem regarding the nucleation of carbon nanotubes from catalytic particles supersaturated with carbon. It has been demonstrated that, initially, individual nanotubes nucleate and grow and, then, they can be joined together into bundles. The mechanism of the formation of bundles in the proposed model follows from the quantum-chemical analysis of the steady-state growth of nanotubes at the level of release of individual carbon atoms. During the growth, the axis of the nanotube rotates about the normal to the surface of the catalytic particle. This leads to the cross-linking of nanotubes into bundles. The characteristic diagram of the regions of the existence of individual single-walled, few-walled, and multiwalled nanotubes and their bundles has been constructed as a function of the temperature and the size of catalytic particles.     

Ultrasound-assisted synthesis of unzipped multiwalled carbon nanotubes/titanium dioxide nanocomposite as a promising next-generation energy storage material

Carbon-based systems have been discussed as prospective alternatives for conventional metal-based catalysts over the past decade. These studies were motivated by the abundance, low cost, lightweight and diversity of structural allotropes of carbon. We reported here the synthesis of a new type of unzipped multiwalled carbon nanotubes/titanium dioxide (UzMWCNT/TiO₂) nanocomposite by the two-stage procedure. By the modified Hummers method, multiwalled carbon nanotubes (MWCNTs) were converted to oxidized multi-walled carbon nanotubes (O-MWCNT). Then, through a facile ultrasound-assisted route prepared UzMWCNT/TiO₂ nanocomposite. For this, the oxidized multiwalled carbon nanotubes are treated with TiCl₄ under an ultrasonic probe for 3 h to generate UzMWCNT/TiO₂ and then explored its environmental friendliness and energy applications as a supercapacitor. This novel UzMWCNT/TiO₂ nanocomposite was characterized using XRD, TGA, FT-IR, Raman, TEM and EDX analysis. The electrochemical performance can be evaluated by using cyclic voltammetry (CV) and galvanostatic charging-discharging (GCD) study. Finally, the electrodes prepared using UzMWCNT/TiO₂ nanocomposite have been analyzed through electrochemical impedance spectroscopy (EIS) to probe the charge transfer characteristics and the results are consistent with other electrochemical measurements.     

Proton energy loss in multilayer graphene and carbon nanotubes

Results of a study of electronic energy loss of low keV protons interacting with multilayer graphene targets are presented. Proton energy loss shows an unexpectedly high value as compared with measurements in amorphous carbon and carbon nanotubes. Furthermore, we observe a classical linear behavior of the energy loss with the ion velocity but with an apparent velocity threshold around 0.1?a.u., which is not observed in other carbon allotropes. This suggests low dimensionality effects which can be due to the extraordinary graphene properties.     

Characterization and field emission characteristics of carbon nanotubes modified by titanium carbide

Carbon nanotubes (CNTs) were modified by depositing a thin layer of titanium film on the surface using magnetron sputtering method, followed by vacuum annealing at 900 °C for 2 h. X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) confirmed that the as-deposited thin titanium film reacted with carbon atoms to form titanium carbide after annealing. The experiment results show that the thickness of sputter-deposited titanium film has significant effect on the field emission J-E characteristic of modified CNTs film. The titanium carbide-modified CNTs film obtained by controlling the titanium sputtering time to 2 min showed an improved field emission characteristics with a significant reduction in the turn-on electric field and an obvious increase in the emission current density as well as an improvement in emission stability. The improvement of field emission characteristics achieved is attributed to the low work function and good resistance to ion bombardment of titanium carbide.     

On the role of interband surface plasmons in carbon nanotubes

We review the properties of collective surface excitations—excitons and interband plasmons—in single-walled and double-walled carbon nanotubes. We show that an electrostatic field applied perpendicular to the nanotube axis can control the exciton-plasmon coupling in individual small-diameter (≲nm) singlewalled nanotubes, both in the linear excitation regime and in the non-linear excitation regime with the photoinduced biexcitonic states formation. For double-walled carbon nanotubes, we report a profound effect of interband surface plasmons on the inter-tube Casimir force at tube separations similar to their equilibrium distances. Strong overlapping plasmon resonances from both tubes warrant their stronger attraction. Nanotube chiralities possessing such collective excitation features will result in forming the most favorable innerouter tube combination in double-walled carbon nanotubes. These findings pave the way for the development of new generation of tunable optoelectronic and nano-electromechanical device applications with carbon nanotubes.     

Calculation of electron velocity with respect to electrical conduction through single-walled carbon nanotubes

Within the context of electronic transport in a single-walled carbon nanotube, electron velocity (Fermi velocity) is calculated by using a particle-in-a-box model and assuming a prototype single-wall tube in which the Fermi velocity is the average value of the electron velocity as a function of the tube radius when all the possible radii are considered. The result of this calculation is compared with the well-known result obtained from a tight-binding approximation and with experimental data.     

Calculation of the electronic energy differences of spin crossover complexes

Density functional calculations using different functionals and basis sets have been carried out to calculate the electronic energy difference between the high- and low-spin isomers of spin crossover complexes with a transition metal center. The reparameterized B3LYP* method is confirmed to be most suitable for the calculation of electronic energy differences between isomers with different spin states. If only changes of the electronic energy difference upon modifications of the complex are considered all employed density functional methods show a similar performance. Basis sets with effective core potentials seem to perform as well as large all electron basis sets. Calculations using the polarizable continuum model have been performed to investigate the effect of solvents. In addition the effect of hydrogen bonding between the spin crossover complex and a water molecule is studied.     

Electrical conduction of carbon nanotubes due to the migration of protons over their surface

The results of the theoretical calculation of the proton conductivity tensor for single-walled carbon nanotubes are presented. The electronic structure of the objects under investigation is considered within the band model in the approximation of an ideal proton Fermi gas. The temperature dependence of the proton contribution to the static longitudinal conductivity σ of the carbon nanotube is obtained using the Green’s function method. The function σ(T) for all the carbon nanotubes under consideration exhibits a characteristic behavior that is inherent in conductors. The differences in the conductivity curves for zigzagtype carbon nanotubes with the chirality indices both multiple and not multiple of three are predicted.     

在硅基底上生长环形和树枝状碳纳米管的实验研究

以Fe/Ru(1:1)双金属纳米颗粒为催化剂,在硅基底上用化学气相沉积法制备碳纳米管,并用原子力显微镜进行表征.实验结果表明在基底上出现的变形管--环形和树枝状碳纳米管比较多,并且其结构也各有不同.对"Y"形管的生长机理给出了2种推测.