Half metallicity in finite-length zigzag single walled carbon nanotube : A first-principle prediction

We predict here from first-principle calculations that finite-length (n,0) single walled carbon nanotubes (SWCNTs) with H-termination at the open ends displaying antiferromagnetic coupling when n is greater than 6. An opposite local gating effect of the spin states, i.e., half metallicity, is found under the influence of an external electric field along the direction of tube axis. Remarkably, boron doping of unpassivated SWCNTs at both zigzag edges is found to favor a ferromagnetic ground state, with the B-doped tubes displaying half-metallic behavior even in the absence of an electric field. Aside of the intrinsic interest of these results, an important avenue for development of CNT-based spintronic is suggested.

Wave propagation analysis in carbon nanotube embedded composite using wavelet based spectral finite elements

In this paper, elastic wave propagation is studied in a nanocomposite reinforced with multiwall carbon nanotubes (CNTs). Analysis is performed on a representative volume element of square cross section. The frequency content of the exciting signal is at the terahertz level. Here, the composite is modeled as a higher order shear deformable beam using layerwise theory, to account for partial shear stress transfer between the CNTs and the matrix. The walls of the multiwall CNTs are considered to be connected throughout their length by distributed springs, whose stiffness is governed by the van der Waals force acting between the walls of nanotubes. The analyses in both the frequency and time domains are done using the wavelet-based spectral finite element method (WSFEM). The method uses the Daubechies wavelet basis approximation in time to reduce the governing PDE to a set of ODEs. These transformed ODEs are solved using a finite element (FE) technique by deriving an exact interpolating function in the transformed domain to obtain the exact dynamic stiffness matrix. Numerical analyses are performed to study the spectrum and dispersion relations for different matrix materials and also for different beam models. The effects of partial shear stress transfer between CNTs and matrix on the frequency response function (FRF) and the time response due to broadband impulse loading are investigated for different matrix materials. The simultaneous existence of four coupled propagating modes in a double-walled CNT-composite is also captured using modulated sinusoidal excitation.

Spectral Finite Element Formulation for Nanorods via Nonlocal Continuum Mechanics

In this article, the Eringen's nonlocal elasticity theory has been incorporated into classical/local Bernoulli-Euler rod model to capture unique properties of the nanorods under the umbrella of continuum mechanics theory. The spectral finite element (SFE) formulation of nanorods is performed. SFE formulation is carried out and the exact shape functions (frequency dependent) and dynamic stiffness matrix are obtained as function of nonlocal scale parameter. It has been found that the small scale affects the exact shape functions and the elements of the dynamic stiffness matrix. The results presented in this paper can provide useful guidance for the study and design of the next generation of nanodevices that make use of the wave dispersion properties of carbon nanotubes.

VIBRATIONAL CHARACTERISTICS OF ZIGZAG, ARMCHAIR AND CHIRAL CANTILEVER SINGLE-WALLED CARBON NANOTUBES

Finite element analysis has been performed to study vibrational characteristics of cantilever single walled carbon nanotubes. Finite element models are generated by specifying the C-C bond rigidities, which are estimated by equating energies from molecular mechanics and continuum mechanics. Bending, torsion, and axial modes are identified based on effective mass for armchair, zigzag and chiral cantilever single walled carbon nanotubes, whose Young's modulus is evaluated from the bending frequency. Empirical relations are provided for frequencies of bending, torsion, and axial modes.

Estimation of mechanical properties of single wall carbon nanotubes using molecular mechanics approach

Molecular mechanics based finite element analysis is adopted in the current work to evaluate the mechanical properties of Zigzag, Armchair and Chiral Single wall Carbon Nanotubes (SWCNT) of different diameters and chiralities. Three different types of atomic bonds, that is Carbon Carbon covalent bond and two types of Carbon Carbon van der Waals bonds are considered in the carbon nanotube system. The stiffness values of these bonds are calculated using the molecular potentials, namely Morse potential function and Lennard-Jones interaction potential function respectively and these stiffness's are assigned to spring elements in the finite element model of the CNT. The geometry of CNT is built using a macro that is developed for the finite element analysis software. The finite element model of the CNT is constructed, appropriate boundary conditions are applied and the behavior of mechanical properties of CNT is studied.

Generation of Temperature Dependent Transversely Isotropic Properties for Zigzag and Armchair Single-Walled Carbon Nanotubes

Finite element analysis has been carried out to obtain temperature dependent transversely isotropic properties of the single-walled carbon nanotubes (SWCNTs). Finite element models of SWCNTs are generated by specifying the C-C bond rigidities. The five independent transversely isotropic properties for different chiralities are evaluated using the stress fields of thick-walled cylinders and the elastic deformations of SWCNTs subjected to pure extension, internal pressure and pure torsion loads. Empirical relations are provided for the five independent elastic constants useful to armchair and zigzag SWCNTs.

Electronic and Magnetic Properties of Yttrium-doped Silicon Carbide Nanotubes: Density Functional Theory Investigations

The electronic structure of yttrium-doped Silicon Carbide Nanotubes has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom is bonded strongly on the surface of the nanotube with a binding energy of 2.37 eV and prefers to stay on the hollow site at a distance of around 2.25 angstrom from the tube. The semi-conducting nanotube with chirality (4, 4) becomes half mettalic with a magnetic moment of 1.0 mu(B) due to influence of Y atom on the surface. There is strong hybridization between d orbital of Y with p orbital of Si and C causing a charge transfer from d orbital of the Y atom to the tube. The Fermi level is shifted towards higher energy with finite Density of States for only upspin channel making the system half metallic and magnetic which may have application in spintronic devices.

Fem modeling of periodic arrays of multi-walled carbon nanotubes

Multiwalled carbon nanotubes display dielectric properties similar to those of graphite, which can be calculated using the well known Drude-Lorentz model. However, most computational softwares lack the capacity to directly incorporate this model into the simulations. We present the finite element modeling of optical propagation through periodic arrays of multiwalled carbon nanotubes. The dielectric function of nanotubes was incorporated into the model by using polynomial curve fitting technique. The computational analysis revealed interesting metamaterial filtering effects displayed by the highly dense square lattice arrays of carbon nanotubes, having lattice constants of the order few hundred nanometers. The curve fitting results for the dielectric function can also be used for simulating other interesting optical applications based on nanotube arrays.

Fabrication of carbon nanotubes on inter-digitated metal electrode for switchable nanophotonic devices

This paper reports the modeling and characterization of interdigitated rows of carbon nanotube electrodes used to address a liquid crystal media. Finite Element Method modeling of the nanotube arrays was performed to analyze the static electric Fields produced to Find suitable electrode geometry. A device was fabricated based on the simulation results and electro optics characteristics of the device are presented. This Finding has applications in the development of micron and submicron pixels, precise beem steering and nanotube based active back planes.

Programmable transformation of vertically aligned carbon nanotubes into 3D microstructures

Capillary forming of carbon nanotubes (CNTs) enables the fabrication of unique 3D microstructures over large areas. In this paper we focus on the simulation as well as on the integration of these structures in MEMS devices. We developed finite element models (FEM) that enables qualitative prediction of shape transformations caused by capillary forming; and show how capillary formed CNT structured can be integrated with conventional lithographic processing for patterning of polymers and metals in concert with CNTs. © 2011 IEEE.

Hybrid microstrip and carbon nanotubes based patch antenna for wireless applications

In this we have looked at the concept of introducing carbon nanotubes on the surfaces of the microstrip patch antennas. We examined the performance improvements in a patch antenna through finite difference time domain simulations to increase the efficiency of the antenna. The results suggest that carbon nanotubes lead to a higher gain due to their electrical properties. A high gain antenna with low power requirements resulted in achieving a higher overall bandwidth. The designed antenna's gain, bandwidth and directivity are analyzed before and after introducing carbon nanotubes. © 2013 IEEE.

Quantum conductance of multiwall carbon nanotubes

An analysis on the conductance of multiwall carbon nanotubes (MWNT's) is presented. Recent experiment indicated that MWNT's are good quantum conductors. Our theory shows that tunneling current between states on different walls of a defect-free, infinitely long MWNT is vanishingly small in general, which leads to the quantization of the conductance of the MWNT's. With a reasonable simple model, we explicitly show that the conductance of a capped MWNT can be determined by the outermost wall for an infinitely long nanotube. We apply the theory to finite MWNT's and estimate the generic interwall conductance to be negligible compared to the intrawall ballistic conductance.

Broken symmetry and pseudogaps in ropes of carbon nanotubes

Since the discovery of carbon nanotubes, it has been speculated that these materials should behave like nanoscale wires with unusual electronic properties and exceptional strength. Recently, 'ropes' of close-packed single-wall nanotubes have been synthesized in high yield. The tubes in these ropes are mainly of the (10,10) type3, which is predicted to be metallic. Experiments on individual nanotubes and ropes indicate that these systems indeed have transport properties that qualify them to be viewed as nanoscale quantum wires at low temperature. It has been expected that the close-packing of individual nanotubes into ropes does not change their electronic properties significantly. Here, however, we present first-principles calculations which show that a broken symmetry of the (10,10) tube caused by interactions between tubes in a rope induces a pseudogap of about 0.1 eV at the Fermi level. This pseudogap strongly modifies many of the fundamental electronic properties: we predict a semimetal-like temperature dependence of the electrical conductivity and a finite gap in the infrared absorption spectrum. The existence of both electron and hole charge carriers will lead to qualitatively different thermopower and Hall-effect behaviours from those expected for a normal metal.

High-Performance Biosensing Using Arrays of Plasmonic Nanotubes

We show that aligned gold nanotube arrays capable of supporting plasmonic resonances can be used as high performance refractive index sensors in biomolecular binding reactions. A methodology to examine the sensing ability of the inside and outside walls of the nanotube structures is presented. The sensitivity of the plasmonic nanotubes is found to increase as the nanotube walls are exposed, and the sensing characteristic of the inside and outside walls is shown to be different. Finite element simulations showed good qualitative agreement with the observed behavior. Free standing gold nanotubes displayed bulk sensitivities in the region of 250 nm per refractive index unit and a signal-to-noise ratio better than 1000 upon protein binding which is highly competitive with state-of-the-art label-free sensors.