Related papers: Structural transformations of double-walled carbon…
In this paper, we model the evolution and self-assembly of randomly oriented carbon nanotubes (CNTs), grown on a metallic substrate in the form of a thin film for field emission under diode configuration. Despite high output, the current in…
The electrical characteristics of a carbon nanotube can be significantly modified by applying elastic strain. This study focuses on exploring this phenomenon in a single-walled carbon nanotube (SWNT) using tight-binding transport…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…
The molecular dynamics method, based on an empirical potential energy surface, was used to study the effect of catalyst particle size on the growth mechanism and structure of single-walled carbon nanotubes (SWNTs). The temperature for…
Point defects, including atom vacancy, add atom and Stone-Wale defect, close to a (5, 5) single-walled carbon nanotube (SWNT) end were studied by DFT, semi-empirical PM3 method and empirical Brenner Potential. It is found that closer to the…
We report the results of a model calculation for studying the effects of hydrostatic pressure on a bunch of carbon nanotubes. At pressures that we work with, the deformation in axial direction comes out to be negligibly small. We find that…
MD simulations based on an empirical potential energy surface were used to study the nucleation of bamboo-like carbon nanotubes (BCNTs). The simulations reveal that inner walls of the bamboo structure start to nucleate at the junction…
Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
We investigate electronic transport properties of Schottky-barrier field-effect transistors (FET) based on double-walled carbon nanotubes (DWNT) with a semiconducting outer shell and a metallic inner one. These kind of DWNT-FET show…
The study of the G-mode pressure coefficients of carbon nanotubes, reflecting the stiff sp2 bond pressure dependence, is essential to the understanding of their extraordinary mechanical properties as well as fundamental mechanics. However,…
A novel method is presented which allows the characterization of diameter selective phenomena in SWCNTs. It is based on the transformation of fullerene peapod materials into double-wall carbon nanotubes and studying the diameter…
The material and electrical properties of the CNT single vias and array vias grown by microwave plasma-enhanced chemical vapor deposition were investigated. The diameters of multiwall carbon nanotubes (MWNTs) grown on the bottom electrode…
Using the molecular dynamics simulations and the force constant model we have studied the Raman-active tangential modes (TMs) of a (10, 0) single-wall carbon nanotube (SWNT) under hydrostatic pressure. With increasing pressure, the atomic…
We performed first principles calculations on work functions of single wall carbon nanotubes (SWNTs), which can be divided into two classes according to tube diameter (D). For class I tubes (D > 1 nm), work functions lie within a narrow…
The combination of pressure and vacancy defects are investigated to find the ideal conditions that would create meaningful $sp^3$ interlinking without causing severe damage to the single-walled carbon nanotubes (SWCNTs). Naturally occurring…
Molecular dynamics simulations have been used to investigate the structures of Lennard-Jones (LJ) nanowires (NWs) encapsulated by carbon nanotubes (CNTs). We found that, when the radius of CNTs is small, the structures of NWs are quite…
The curvature dependence of the physisorption properties of a water molecule inside and outside an armchair carbon nanotube (CNTs) is investigated by an incremental density-fitting local coupled cluster treatment with single and double…
Nanometer thin single-walled carbon nanotube (CNT) films collected from the aerosol chemical deposition reactors have gathered attention for their promising applications. Densification of these pristine films provides an important way to…