Search results for " NANOTUBES"

Effect of elliptical deformation on molecular polarizabilities of model carbon nanotubes from atomic increments.

2003

The interacting induced dipole polarization model implemented in our program POLAR is used for the calculation of the dipole-dipole polarizability alpha. The method is tested with single-wall carbon nanotube models as a function of nanotube radius and elliptical deformation. The results for polarizability follow the same trend as reference calculations performed with our version of the program PAPID. For the zigzag tubes, the polarizability is found to follow a remarkably simple law, that is, it varies as the inverse of the radius. A dramatic effect is also found with elliptical deformation. It is found that the polarizability and related properties can be modified continuously and reversib…

INTERACTIONS BETWEEN NANOCLAYS AND BIOPOLYMERS EVIDENCED BY EXTENSIVE THERMODYNAMIC AND STRUCTURAL STUDIES

2011

Electrical Conduction in Carbon Nanotubes under Mechanical Deformations

2009

The enormous potential of carbon nanotubes (CNTs) as primary components in electronic devices and NEMS necessitates the understanding and predicting of the effects of mechanical deformation on electron transport in CNTs. In principle, detailed atomic/electronic calculations can provide both the deformed configuration and the resulting electrical transport behavior of the CNT. However, the computational expense of these simulations limits the size of the CNTs that can be studied with this technique and a direct analysis of CNTs of the dimension used in nano-electronic devices, particularly multi-wall CNTs (MWNTs), seems prohibitive at the present. Here a computationally effective mixed finit…

Preparation of Graphene Nanoribbons (GNRs) as an Electronic Component with the Multi-walled Carbon Nanotubes (MWCNTs)

2015

Abstract Carbon nanotubes (CNTs) have a well-defined nanostructure to exhibit high electrical conductivity and chemical stability, and have been used as an advanced material to make electrodes of super-capacitor. Graphene nanoribbons (GNRs), as manufactured by unzipping the CNTs, have more flexible adjustable electrical properties than CNTs, and are regarded an even more promising material for super-capacitor electrodes. This paper presented a series of attempts to prepare GNRs by chemically treating multi-walled carbon nanotubes (MWCNTs); this is, an Oxidation-Reduction method was tried to make GNRs by unzipping MWCNTs longitudinally. Efforts were made in various trials to find conditions …

CuZnSnSe NANOTUBES AND NANOWIRES BY TEMPLATE ELECTROSYNTHESIS

2014

In this work we present some results of an extensive investigation aimed to find suitable conditions to grow CuZnSnSe (CZTSe) nanostructures through single-step electrodeposition into the channels of polycarbonate membranes. After the optimization of several electrodeposition parameters, we have found that pulsed current deposition, between 0 and -1 mA cm-2, is the best way to obtain CZTSe nanostructures mechanically attached to the support. An interesting result concerns the effect of supporting electrolyte in the deposition bath. In fact, changing its concentration it is possible to vary morphology of nanostructures from nanotubes to nanowires. In both case uniform arrays of ordered nanos…

High-Yield of Memory Elements from Carbon Nanotube Field-Effect Transistors with Atomic Layer Deposited Gate Dielectric

2008

Carbon nanotube field-effect transistors (CNT FETs) have been proposed as possible building blocks for future nano-electronics. But a challenge with CNT FETs is that they appear to randomly display varying amounts of hysteresis in their transfer characteristics. The hysteresis is often attributed to charge trapping in the dielectric layer between the nanotube and the gate. This study includes 94 CNT FET samples, providing an unprecedented basis for statistics on the hysteresis seen in five different CNT-gate configurations. We find that the memory effect can be controlled by carefully designing the gate dielectric in nm-thin layers. By using atomic layer depositions (ALD) of HfO$_{2}$ and T…

A study on the stability of carbon nanoforms–polyimidazolium network hybrids in the conversion of co2 into cyclic carbonates

2021

Three different carbon nanoforms (CNFs), single-walled and multi-walled carbon nanotubes (SWCNTs, MWCNTs) and carbon nanohorns (CNHs), have been used as supports for the direct polymerization of variable amounts of a bis-vinylimidazolium salt. Transmission electron microscopy confirmed that all CNFs act as templates on the growth of the polymeric network, which perfectly covers the nanocarbons forming a cylindrical (SWCNTs, MWCNTs) or spherical (CNHs) coating. The stability of these hybrid materials was investigated in the conversion of CO2 into cyclic carbonate under high temperature and CO2 pressure. Compared with the homopolymerized monomer, nanotube-based materials display an improved c…

Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications

2015

In this paper we present the results of quantum chemical modeling for energetically stable anatase (001) TiO2 nanotubes, undoped, doped, and codoped with N and S atoms. We calculate the electronic structure of one-dimensional (1D) nanotubes and zero-dimensional (0D) atomic fragments cut out from these nanotubes, employing hybrid density functional theory with a partial incorporation of an exact, nonlocal Hartree–Fock exchange within the formalism of the linear combination of atomic orbitals, as implemented in both CRYSTAL and NWChem total energy codes. Structural optimization of 1D nanotubes has been performed using CRYSTAL09 code, while the cut-out 0D fragments have been modelled using the…

Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules

2006

Possible ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules are studied using density functional theory. Electronic structure calculations with structure optimizations have been performed for the (4,4) and (8,0) single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the (4,0) SWNT with beta-cyclodextrin. A slight polarization of charge in both the nanotube and the supermolecule is observed upon rotaxane complexation, but the interaction is mainly repulsive, and the systems stay 2.8-3.5 A apart. The supermolecule does not affect the electronic band structure of the nanotube significantly within such a configuration. The situation differs notic…

Anomalous Slowdown of Polymer Detachment Dynamics on Carbon Nanotubes

2019

The "wrapping" of polymer chains on the surface of carbon nanotubes allows one to obtain multifunctional hybrid materials with unique properties for a wide range of applications in biomedicine, electronics, nanocomposites, biosensors, and solar cell technologies. We study by means of molecular dynamics simulations the force-assisted desorption kinetics of a polymer from the surface of a carbon nanotube. We find that, due to the geometric coupling between the adsorbing surface and the conformation of the macromolecule, the process of desorption slows down dramatically upon increasing the windings around the nanotube. This behavior can be rationalized in terms of an overdamped dynamics with a…