Related papers: Transforming carbon nanotubes by silylation: An ab…
Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
The relaxation of twist in elastic filaments often drives conformational changes. We explore this paradigm using all-atom computations and report the formation of novel supercoiled shapes in individual carbon nanotubes (CNTs). Decreasing…
Long linear carbon chains encapsulated inside carbon nanotubes are a very close realization of carbyne, the truly one-dimensional allotrope of carbon. Here we study individual pairs of double-walled carbon nanotubes and encapsulated linear…
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 report the filling of single walled carbon nanotubes with an electron spin-active fullerene species where a nitroxide radical is functionalized on the fullerene cage. High resolution transmission electron microscopy (HRTEM), optical…
Single-wall carbon nanotubes with on-site interaction $U \ll t$ are studied by a controlled renormalization group method. When formulated as a system of $N_{f}$ flavors of interacting Dirac fermions, the effective model at generic filling…
The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in…
Three typical one-dimensional (1D)/quasi-1D nanocarbons, linear carbon chains, carbon nanotubes, and graphene nanoribbons have been proven to grow inside single-wall carbon nanotubes. This gives rise to three types of hybrid materials whose…
We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-doping of the silicon slab representing the surface by the…
We investigated the atomic structures, Raman spectroscopic and electrical transport properties of individual graphene nanoribbons (GNRs, widths ~10-30 nm) derived from sonochemical unzipping of multi-walled carbon nanotubes (MWNTs).…
We report semiconducting behavior of monolayer graphene enabled through plasma activation of substrate surfaces. The graphene devices are fabricated by mechanical exfoliation onto pre-processed SiO2/Si substrates. Contrary to pristine…
The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…
Nanomaterials have much improved properties compared to their bulk counterparts, which promotes them as ideal material for applications in various industries. Among the various nanomaterials, different nanoallotropes of carbon, namely…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Using first principles pseudopotential density functional theory calculations, we find that terminating zigzag graphene nanoribbons (ZGNR) with monovalent alkali atoms at a reduced concentration has a dramatic impact on their properties. In…
The electrical and optical properties of flat and planar buckled siligraphene (SiC) monolayer are examined using a first principles approach. Buckling between the Si and the C atoms in SiC structures influences and impacts the properties of…
The synthesis of Ni filled multiwalled carbon nanotubes was performed by atmospheric pressure chemical vapor deposition with propane on Si at 850 C using a simple mixture of Ni(salen), and a conventional photoresist. Analysis of the carbon…
We propose a device which implements a solid-state nanostructured electron entangler. It consists of a single-walled carbon nanotube connected at both end to normal state electrodes and coupled in its middle part to a superconducting…
We examine the excitonic nature of high-lying optical transitions in single-walled carbon nanotubes by means of Rayleigh scattering spectroscopy. A careful analysis of the principal transitions of individual semiconducting and metallic…