Related papers: Self-assembled Nanocapsules in Water: A Molecular …
Aggregation of carbon nanotubes dispersed in nematic liquid crystalline medium is discussed. A model is proposed, which assumes that the aggregates consist of a "skeleton" formed by stochastically arranged nanotubes and a "shell" ("coat")…
Carbon nanotubes play a fundamental role in the rapidly developing field of nanoscience and nanotechnology because of their unique properties and high potential applictions. In this article, the different synthesis method of CNTs are…
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…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
Ever since the discovery of carbon nanotubes (CNTs), it has long been a challenging goal to create macroscopically ordered assemblies, or crystals, of CNTs that preserve the one-dimensional quantum properties of individual CNTs on a…
We apply first principles calculations to study the opening of single-wall carbon nanotubes (SWNT's) by oxidation. We show that an oxygen rim can stabilize the edge of the open tube. The sublimation of CO$_2$ molecules from the rim with the…
In the present work, different synthesis procedures have been demonstrated to fill carbon nanotubes (CNTs) with $\mathrm{Fe}_{1-x}\mathrm{Ni}_x$ alloy nanoparticles (x = 0.33, 0.5). CNTs act as templates for the encapsulation of magnetic…
Despite its relevance in biology and engineering, the molecular mechanism driving cavitation in water remains unknown. Using computer simulations, we investigate the structure and dynamics of vapor bubbles emerging from metastable water at…
We study the structural and electronic properties of isolated single-wall carbon nanotubes (SWNTs) under hydrostatic pressure using a combination of theoretical techniques: Continuum elasticity models, classical molecular dynamics…
Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…
Using Molecular Dynamics approach we investigated the structure, dynamics of water confined inside pristine and charged 6,6 carbon nanotubes (CNTs). This study reports the breakdown of 1D water wires and the emergence of triangular faced…
This study employs molecular dynamics simulations to examine the physisorption behavior of hydrocarbon molecules on a covalent graphene-nanotube hybrid nanostructure. The results indicate that the adsorbed molecules undergo self-diffusion…
In order to accommodate an increasing demand for carbon nanotubes (CNTs) with desirable characteristics one has to understand the origin of helicity of their structures. Here, through in situ microscopy we demonstrate that the nucleation of…
Molecular dynamics (MD) simulations of equilibrium structures and flows of polar water, nonpolar argon and methane, and mixtures of water and methane confined by single - walled carbon nanotubes (SWCNTs) with different rectangular cross…
Particles with directional interactions are promising building blocks for new functional materials and may serve as models for biological structures. Mutually attractive nanoparticles that are deformable due to flexible surface groups, for…
We present a systematic experimental investigation of the reactions between hydrogen plasma and single-walled carbon nanotubes (SWNTs) at various temperatures. Microscopy, infrared (IR) and Raman spectroscopy and electrical transport…
We theoretically study the interplay between electrical and mechanical properties of suspended, doubly clamped carbon nanotubes in which charging effects dominate. In this geometry, the capacitance between the nanotube and the gate(s)…
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…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…