Molecular dynamics simulation of SnF2 nanostructures in the internal channels of single-walled carbon nanotubes

A molecular dynamics simulation of solid tin(II) fluoride nanostructures formed in internal channels of single-walled carbon nanotubes (SWCNTs) has been performed using two types of model potentials—without and with inclusion of the polarization of ions. For the potential taking into account the polarization of ions, an ordered SnF₂@SWCNT structure is reproduced: in SWCNT(10, 10), it has the form of the SnF₂ internal nanotube. At the same time, the SnF₂@SWCNT(11,11) structure is substantially disordered (glass-like). It has been found that heating of the SnF₂@SWCNT model system produces a superionic state characterized by a high mobility of fluorine ions without migration of tin ions. The model potentials disregard the covalent character of Sn-F bonds and the specific interactions of a lone electron pair of the Sn²⁺ ion. This makes it impossible to completely reproduce the properties of SnF₂ at normal pressures. However, some characteristics of the SnF₂ high-pressure modification can be reproduced if the polarization of ions is taken into account.     

单壁碳纳米管在石墨基底上运动的分子动力学模拟

采用分子动力学模拟方法研究单壁碳纳米管在石墨基底上的运动.首先碳纳米管在基底弛豫至平衡状态，然后对其施加一固定外力，撤去外力后，碳纳米管在基底上逐渐减速至停止.为了研究管径、手性角对运动方式的影响，本文选择了C(10,10)，C(10,9)，C(10,8)，C(10,5)，C(10,0)，C(8,8)六种单壁碳纳米管进行模拟.结果表明，碳纳米管在石墨基底上的运动方式由手性角决定，与管径无关.手性角等于30°时，碳纳米管与石墨基底之间为公度结构，碳纳米管的运动出现周期性的滑动和翻滚现象；手性角大于28.3°小于30°时，碳纳米管一边向前滑动一边滚动；手性角小于26.3°时，碳纳米管在基底上滑动.碳纳米管的手性角决定了它与石墨基底接触界面的微观构型，从而决定了碳纳米管的运动方式. 关键词： 分子动力学模拟 碳纳米管 动能 结构公度性     

Molecular dynamics studies on the thermal conductivity of single-walled carbon nanotubes

We have studied the thermal conductivity of single-walled carbon nanotubes (SWCNTs) using the NEMD method. The results indicate that the thermal conductivity values are not profoundly influenced by the specific simulation-technique used in the MD simulations. Some possible reasons, which could be responsible for the discrepancy on thermal conductivity values of SWCNTs in the literatures, are discussed.      

Molecular dynamics study of the destruction of single-walled carbon nanotubes under tension

The deformation and destruction of single-walled open carbon nanotubes are investigated in the framework of the molecular dynamics model of charges localized at bonds, which takes into account the atomic (ionic) and electronic degrees of freedom. This approach allows one to study excited electronic states induced by electronic transitions and to investigate both the ionic and electronic subsystems simultaneously. The structural transformations of nanotubes with (10, 2) chirality under tension are investigated, and the tensile stress-strain diagrams of these nanotubes in the temperature range 100–1000 K are calculated. It is established that, at low and moderate temperatures, the destruction of the nanotubes has a similar nature: the interatomic covalent bonds are broken in the normal cross section of the nanotube. At high temperatures, the nanotube undergoes a scission along the stretching axis.     

Intersubband exciton relaxation dynamics in single-walled carbon nanotubes

We study exciton (EX) dynamics in single-walled carbon nanotubes (SWNTs) included in polymethylmethacrylate by two-color pump-probe experiments with unprecedented temporal resolution. In the semiconducting SWNTs, we resolve the intersubband energy relaxation from the EX2 to the EX1 transition and find time constants of about 40 fs. The observation of a photoinduced absorption band strictly correlated to the photobleaching of the EX1 transition supports the excitonic model for primary excitations in SWNTs. We also detect in the time domain coherent oscillations due to the radial breathing modes at approximately 250 cm(-1).     

Molecular junctions by joining single-walled carbon nanotubes

Crossing single-walled carbon nanotubes can be joined by electron beam welding to form molecular junctions. Stable junctions of various geometries are created in situ in a transmission electron microscope. Electron beam exposure at high temperatures induces structural defects which promote the joining of tubes via cross-linking of dangling bonds. The observations are supported by molecular dynamics simulations which show that the creation of vacancies and interstitials induces the formation of junctions involving seven- or eight-membered carbon rings at the surface between the tubes.     

Interband recombination dynamics in resonantly excited single-walled carbon nanotubes

Wavelength-dependent pump-probe spectroscopy of micelle-suspended single-walled carbon nanotubes reveals two-component dynamics. The slow component (5-20 ps), which has not been observed previously, is resonantly enhanced whenever the pump photon energy coincides with an absorption peak and we attribute it to interband carrier recombination, whereas we interpret the always-present fast component (0.3-1.2 ps) as intraband carrier relaxation in nonresonantly excited nanotubes. The slow component decreases drastically with decreasing pH (or increasing H+ doping), especially in large-diameter tubes. This can be explained as a consequence of the disappearance of absorption peaks at high doping due to the entrance of the Fermi energy into the valence band, i.e., a 1D manifestation of the Burstein-Moss effect.     

Visible and near-infrared excited-state dynamics of single-walled carbon nanotubes

Excited-state lifetimes of isolated single-walled semiconducting carbon nanotubes (SWNTs) have been measured for the first time; these excited states, observed over the 400- to 1800-nm spectral domain, possess lifetimes that range from several ps to more than 100 ps. Sub-ps to ps decay components are assigned to relaxation in SWNT bundles. Interrogation of the samples with different SWNT mean diameters further confirms the dependence of the excited-state lifetime on roll-up vector. The ratio of fast and slow decaying component contributions in the first van Hove band can be viewed as a measure of the bundle content. PACS 78.67.Ch; 78.47.+p; 61.46.+w; 73.22.-f     

Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） and temperature （20 K-45 K） on the equilibrium structure of an argon cluster are systematically studied by molecular dynamics simulation with consideration of the SWCNTs to be fixed. Since the diameters of SWCNTs with different chiralities increase when temperature is fixed at 20 K, the equilibrium structures of the argon cluster transform from monoatomic chains to helical and then to multishell coaxial cylinders. Chirality has almost no noticeable influence on these cylindrosymmetric structures. The effects of temperature and a non-equilibrium sudden heating process on the structures of argon clusters in SWCNTs are also studied by molecular dynamics simulation.     

Molecular dynamics study on resonance frequency change due to axial-strain-induced torsions of single-walled carbon nanotubes

We investigated, via the classical MD simulation method based on Tersoff-Brenner potential, the fundamental resonance frequency changes of single-walled carbon nanotube (SWCNT) resonators originated from the purely mechanical coupling of the axial-strain-induced torsion (ASIT) response. The fundamental frequency changes were also negligible where the ASIT responses were negligible in achiral SWCNTs whereas those were explicitly found under both compression and tension for the chiral SWCNTs with the obvious ASIT responses. Specially, for SWCNT with the chiral angle of π/12, where the highest ASIT response can be found, the fundamental resonance frequency changes were highest. The fundamental resonance frequencies under the tensioning increased almost linearly with increasing the axial strain whereas they rapidly decreased under compression with increasing the compressive strain.     

Diameter-dependent relaxation dynamics of 1D excitons in single-walled carbon nanotubes

We have studied 1D exciton relaxation dynamics in semiconducting single-walled carbon nanotubes (SWNTs) by femtosecond pump–probe experiments. The time evolution of change in transmittance ΔT/T induced by photo-excitation varies depending on the tube diameter. The decay time decreases with a decrease in the tube diameter. Pressure measurements have been conducted to explore the relaxation mechanism. The deformation potential estimated from the pressure dependence of photoluminescence spectra increases with decreasing tube diameter. This means that the exciton–phonon interaction becomes stronger in the smaller diameter tubes. The diameter dependences of decay time and deformation potential suggest that the exciton–phonon interaction plays an important role in exciton nonradiative relaxation process in semiconducting SWNTs.     

单壁碳纳米管非线性力学行为的数值模拟

单壁碳纳米管的力学行为是纳米复合材料和纳米器械的基本问题之一.使用有限元方法系统地研究了单壁碳纳米管的轴压和纯弯变形，并将有限元模拟结果和分子动力学模拟结果进行了比较.研究结果表明单壁碳纳米管的轴压屈曲载荷受直径变化的影响；单壁碳纳米管在弯曲载荷作用下的屈曲和后屈曲行为强烈地依赖于管长和管径的变化，合理地选择碳纳米管的弹性模量和壁厚，有限元方法能够很好地解释碳纳米管的屈曲机理.研究大尺度的纳米力学问题时，有限元方法将会成为更加准确、快捷的数值模拟方法.     

单壁碳纳米管非线性力学行为的数值模拟

单壁碳纳米管的力学行为是纳米复合材料和纳米器械的基本问题之一.使用有限元方法系统地研究了单壁碳纳米管的轴压和纯弯变形,并将有限元模拟结果和分子动力学模拟结果进行了比较.研究结果表明单壁碳纳米管的轴压屈曲载荷受直径变化的影响;单壁碳纳米管在弯曲载荷作用下的屈曲和后屈曲行为强烈地依赖于管长和管径的变化,合理地选择碳纳米管的弹性模量和壁厚,有限元方法能够很好地解释碳纳米管的屈曲机理.研究大尺度的纳米力学问题时,有限元方法将会成为更加准确、快捷的数值模拟方法. 关键词： 单壁碳纳米管 非线性力学行为 有限元     

Donor doping of single-walled carbon nanotubes by filling of channels with silver

The channels of single-walled carbon nanotubes (SWNTs) are filled with metallic silver. The synthesized nanocomposites are studied by Raman spectroscopy and optical absorption spectroscopy, and these data indicate a substantial modification of the electronic structure of the nanotubes upon their filling. Moreover, X-ray photoelectron spectroscopy shows that the incorporation of the metal leads to a change in the work function of SWNTs due to the Fermi level upshift and to the transfer of an electron density from inserted nanoparticles to the nanotube walls. Thus, the filling of the channels with silver results in donor doping of the nanotubes.     

Study of the electronic structure of single-walled carbon nanotubes filled with cobalt bromide

Single-walled carbon nanotubes have been filled with cobalt bromide. The microstructure, optical properties, and effect of the introduced CoBr₂ compound on the electronic structure of the nanotubes have been studied. It has been shown that the electron density in the resulting nanocomposites is transferred from the walls of the nanotubes to the nanocrystals of cobalt bromide, which is an electron acceptor.     

Comparison of metallic silver and copper doping effects on single-walled carbon nanotubes

In this work we performed the filling of single-walled carbon nanotube channels with metallic silver and copper by means of two-step synthesis including imbuing with metal nitrate aqueous solution and further annealing. It has been shown that metal insertion into the nanotube cavities results in the Fermi level upshift and the charge transfer from metal to carbon atoms, thus donor doping of single-walled carbon nanotubes takes place. At the same time, encapsulated silver has a larger donor effect on the carbon nanotubes that has been proved by Raman spectroscopy and X-ray photoelectron spectroscopy.     

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     

Conductivity of single-walled carbon nanotubes

In a system of N interacting single-level quantum dots (QDs), we study the relaxation dynamics and the current–voltage characteristics determined by symmetry properties of the QD arrangement. Different numbers of dots, initial charge configurations, and various coupling regimes to reservoirs are considered. We reveal that effective charge trapping occurs for particular regimes of coupling to the reservoir when more than two dots form a ring structure with the C_N spatial symmetry. We reveal that the effective charge trapping caused by the C_N spatial symmetry of N coupled QDs depends on the number of dots and the way of coupling to the reservoirs. We demonstrate that the charge trapping effect is directly connected with the formation of dark states, which are not coupled to reservoirs due to the system spatial symmetry C_N. We also reveal the symmetry blockade of the tunneling current caused by the presence of dark states.     

Nucleation of single-walled carbon nanotubes

The nucleation pathway for single-wall carbon nanotubes on a metal surface is demonstrated by a series of total energy calculations using density functional theory. Incorporation of pentagons at an early stage of nucleation is energetically favorable as they reduce the number of dangling bonds and facilitate curvature of the structure and bonding to the metal. In the presence of the metal surface, nucleation of a closed cap or a capped single-wall carbon nanotube is overwhelmingly favored compared to any structure with dangling bonds or to a fullerene.