Sharif Digital Repository

A new method for the analysis of electron transmission property in single-walled carbon nanotubes (SWCNTs) using Green's function is presented in this paper for the first time. Using the proposed method, a new relation for the transmission function through a deformed SWCNT is obtained, which depends on the energy variations and the coupling matrices related to the mechanical deformations applied to the structure of CNT. The obtained new relation is explained by the presented results in the literature  

The stability of single-walled carbon nanopeapods under hydrostatic pressure is investigated using a continuum-based elastic shell model. The model incorporates nonbonded van der Waals interactions between the nested fullerenes and the host carbon nanotube. By deriving an explicit equation, it is shown that the critical hydrostatic pressure for the onset of structural instability of a completely packed C60@(10,10) nanopeapod is ∼1.11 GPa, while for the case of the pristine host (10,10) nanotube it is ∼1.84 GPa. Thus, it is concluded that the fullerene encapsulation weakens the host nanotube under hydrostatic pressure. In addition, it is quantitatively shown that any decrease in packing... 

The elastica is referred to the shape of the curve into which the centreline of a flexible lamina is bent. Hence, single-walled carbon nanotubes (SWCNTs) are treated as the elastica obtained from bending of graphene. The corresponding large deformation accompanies both the material and geometrical non-linearities. The morphology of the free-standing SWCNTs such as the natural angle of twist, bond lengths, tube radius and wall thickness are determined. Moreover, it is shown that the induced self-equilibriated strain field has a remarkable impact on the mechanical behaviour of the nanotube. Utilization of an appropriate non-linear continuum constitutive relation for graphene leads to exact... 

In this paper, the simulation of biomolecules manipulation using molecular dynamics (MD) is studied. In order to investigate the manipulation behavior, we have used the ubiquitin as biomolecule, a single-walled carbon nanotube (SWCNT) as manipulation probe, a two-layer graphene sheet as substrate. Along this line, a series of simulations are conducted to study the effects of different conditions on the success of manipulation process. These conditions include tip diameter, vertical gap between the tip and substrate, initial orientation of protein, and the tip position with respect to the biomolecule  

Using reverse nonequilibrium molecular dynamics simulations the influence of intermolecular bridges on the thermal conductivity (λ) in carbon nanotube (CNT) bundles has been investigated. The chosen cross linkers (CH 2, O, CO) strengthen the transversal energy transport relative to the one in CNT bundles without bridges. The results showed that λ does not increase linearly with the linker density. The efficiency of the heat transport is determined by the number of linkers in the direction of the heat flux, the type of the linker, and their spatial ordering. The influence of a forced axial stress on the transversal λ has been also studied. The observed λ reduction with increasing axial... 

By utilizing the fourth-, sixth-, eighth-, and tenth-order elastic moduli tensors of graphene a highly nonlinear constitutive model for it is proposed. Subsequently, an accurate analytical formulation, describing the entire tensile behavior of single-walled carbon nanotubes (SWCNTs) from their initial unloaded states through their ideal strengths, is made possible. The angle of twist which is a critical parameter that varies with the tensile loading is also calculated within the current framework. The estimated value of the theoretical strength of SWCNTs with different chiralities and radii as well as that of graphene ranges from 0.39 to 0.44 TPa. Some peculiarities associated with chirality... 

In this paper the effect of strain and impurity on the quantum conductance of semiconducting carbon nanotubes (CNTs) have been studied by ab-initio calculations. The effect of strain and impurity on the CNT conducting behavior and physical characteristics, like density of states (DOS), band structure, and atomic local density of state (LDOS), is considered and discussed separately and simultaneously. Our results show that the quantum conductance of semiconductor CNTs is increased by compression strain, elongation strain, and replacing nitrogen and boron doping in its structure. The amount of increasing in the conductance depends on the type of strain and impurity. Conductance of CNT can be... 

This paper is concerned with the stability analysis of bridged single walled carbon nanotubes (SWCNT) under temperature changes. A molecular structural mechanics model is utilized to investigate the free vibration frequencies and thermal buckling of SWCNT. In comparison with most of the previous studies, a temperature-variable thermal-expansion-coefficient is used that is negative under a certain temperature. Also thermal variation of Young's modulus of the CNTs is considered. Several studies are performed to investigate the critical temperature change due to heating and cooling of SWCNTs with different chiralities and slenderness ratios and the stability boundaries are determined  

Theoretical study of NH3(H2O) n=0,1,2,3 adsorption on (8, 0) carbon nanotube was performed at the X3LYP/6-31G* level of density functional theory (DFT). The tube-NH3 interaction was discussed in the terms of binding energy (EB), coupling energy (EC), charge density, molecular orbitals, and dipole moments. The results reveal that addition of water molecules to tube-NH3 system increases the interaction between tube and ammonia molecule  

The potentials of carbon nanotubes (CNTs) as mechanical resonators for atomic-scale mass sensing are presented. To this aim, a nonlocal continuum-based model is proposed to study the dynamic behavior of bridged single-walled carbon nanotube-based mass nanosensors. The carbon nanotube (CNT) is considered as an elastic Euler–Bernoulli beam with von Kármán type geometric nonlinearity. Eringen’s nonlocal elastic field theory is utilized to model the interatomic long-range interactions within the structure of the CNT. This developed model accounts for the arbitrary position of the deposited atomic-mass. The natural frequencies and associated mode shapes are determined based on an eigenvalue... 

In the present study, free vibrations of single walled carbon nanotubes (SWCNT) on an elastic foundation is investigated by nonlocal theory of elasticity with both beam and shell models. The nonlocal boundary conditions are derived explicitly and effectiveness of nonlocal parameter appearing in nonlocal boundary conditions is studied. Also it is demonstrated that the beam model is comparatively incapable of capturing size effects while shell model captures size effects more precisely. Moreover, the effects of some parameters such as mechanical properties, foundation stiffness, length and radius ratios on the natural frequencies are studied and some conclusions are drawn  

The effects of Pd addition to Fe (Pd/Fe = 0, 2.5/7.5, 5/5, 7.5/2.5 and 1) and growth temperatures (920 and 970 °C) on density, diameter and growth mode of carbon nanotubes (CNTs) have been studied. SEM observations and TG analyses confirmed that the CNT yields depend on Pd/Fe ratios as (7.5/2.5) > (5/5) > Pd > (2.5/7.5) > Fe at both growth temperatures. TEM data showed that addition of Pd results in tip growth mode. From Raman spectroscopy data, the order of samples' structural quality (I G /I D ratio) are Fe > Pd/Fe (2.5/7.5) > (5/5) > (7.5/2.5) > Pd and the I G /I D ratios increase by decreasing the growth temperature. Films with higher concentration of Fe (Pd/Fe = 0, 2.5/7.5) contain some... 

The potential application of SWCNTs as mass nanosensors is examined for a wide range of boundary conditions. The SWCNT is modeled via nonlocal Rayleigh, Timoshenko, and higher-order beam theories. The added nano-objects are considered as rigid solids, which are attached to the SWCNT. The mass weight and rotary inertial effects of such nanoparticles are appropriately incorporated into the nonlocal equations of motion of each model. The discrete governing equation pertinent to each model is obtained using an effective meshless technique. The key factor in design of a mass nanosensor is to determine the amount of frequency shift due to the added nanoparticles. Through an inclusive parametric... 

The instability of large diameter single-walled carbon nanotubes (SWCNTs) conveying fluid is investigated based on the molecular mechanics. Using the modal expansion for structural displacements, the governing equations of coupled fluid-structural dynamics of SWCNTs are derived. The natural frequencies and mode shape of the SWCNTs are obtained based on the molecular structural mechanics to account for the effect of chirality and discrete nature of SWCNTs. The results show that the vibrational behavior of large diameter SWCNTs conveying fluid is size dependent, but the effect of chirality is negligible. The obtained results are compared with the equivalent continuum-based model in the... 

Carbon nanotubes (CNTs) have been recently taken into consideration as mechanical resonators of distinguished capabilities. This study aims at investigating the free vibration characteristics of a single-walled CNT in the vicinity of a fully constrained graphene sheet. Using a molecular structural mechanics model and considering nonlinear van-der-Waals interactions, the static deformation of the nanotube is obtained using an iterative procedure. Then, the governing equations of motion are linearized about the static equilibrium state and the natural frequencies are obtained. The molecular structural mechanics model is verified using established results in literature and then a survey is... 

Elmore delay has been widely used as an analytical estimate of the interconnect delays in the performance-driven synthesis and layout of VLSI routing topologies. In this paper, Closed-form solutions for the 50% delay, rise time and overshoots of the step response of distributed Single Wall Carbon Nanotube (SWCNT), which consists RC and RLC parts, are presented for the first time. The proposed approach retains both efficiency and simplicity of the equivalent Elmore model with significantly improved accuracy, through surface fitting (3D) instead of curve fitting (2D)  

Carbon nanotubes (CNTs) are viewed as rolled graphene. Thus, an appropriate formulation describing the behavior of CNTs must contain the key information about both their initial configuration as graphene and final configuration as CNT.On this note, to date, somemodels, in particular based on the Cauchy- Born rule, for the description of CNTs behavior exist. A simplifying assumption in some of these models is that the length and perimeter of the CNT equal the corresponding dimensions of the unrolled initial configuration, thus neglecting the induced hoop and longitudinal strains. On the other hand, the present work offers a purely nonlinear continuum model suitable for the description of the... 

Bode stability analysis based on transmission line modeling (TLM) for single wall carbon nanotube (SWCNT) interconnects used in 3D-VLSI circuits is investigated for the first time. In this analysis, the dependence of the degree of relative stability for SWCNT interconnects on the geometry of each tube has been acquired. It is shown that, increasing the length and diameter of each tube, SWCNT interconnects become more stable  

Single-walled carbon nanotubes (SWCNTs) and multiwalled carbon nanotubes (MWCNTs) were synthesized in aqueous solutions containing FeCl2, FeCl3, FeSO4 and Fe2(SO4) 3. The effects of iron charge and the counter ions on the formation of carbon nanotubes (CNTs) were investigated. Thermogravimetric (TG) analysis indicated that carbon multilayer structures including CNTs and multishell graphite particles were formed in deionized (DI) water without the iron precursor. SWCNTs were also synthesized in the presence of the iron ions. It was also found that the mole ratio of [Fe2+]/[Fe3+] in the solution has a significant influence on the purity of CNTs and the process yield. The highest yield was... 

Carbon nanotubes (CNTs) are excellent candidates for torsional elements used in nanoelectro-mechanical systems (NEMS). Simulations show that after being twisted to a certain angle, they buckle and lose their mechanical strength. In this paper, classical molecular dynamics simulations are performed on single-walled carbon nanotubes (CNTs) to investigate the effects of torsion speed and temperature on CNT torsional properties. The AIREBO potential is employed to describe the bonded interactions between carbon atoms. The MD simulations clearly show that the buckling of CNTs in torsion is a reversible process, in which by unloading the buckled CNT in opposite direction, it returns to its...