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First-principles calculations reveal that the adsorption of representative first-row atoms with different electronegativity, such as lithium (Li), carbon (C) and fluorine (F), on zigzag single-walled boron nitride nanotubes (BNNTs) exhibits…
In this work we present an ab-initio study of electronic properties of 1 dimensional (1D) core-shell nanostructures made of MS2 (MoS2, WS2) or BN armchair nanotube encapsulated carbon nanotubes (CNT). With local density approximation (LDA)…
In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study the electronic structure, phonon dispersion, and…
We use electrostatic force microscopy and scanned gate microscopy to probe the conducting properties of carbon nanotubes at room temperature. Multi-walled carbon nanotubes are shown to be diffusive conductors, while metallic single-walled…
We review quantum Monte Carlo results on energetic and structure properties of quantum fluids adsorbed in a bundle of carbon nanotubes. Using realistic interatomic interactions the different adsorption sites that a bundle offer are…
We will study the competitive effect between the transport of a quantum dot adsorbed to a ballistic channel and laterally coupled to a single-walled carbon nanotube (SWNT). We will use the tight-binding approach to analytically write the…
We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…
We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H$_2$ adsorption is dissociative with no energy barrier while other three…
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…
We investigate the molecular sensing properties of carbon nanotube-boron nitride-carbon nanotube (CNT-BN-CNT) junctions. We demonstrate that the electrical conductance of such a junction changes in response to the binding of an analyte…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se, CO2 and CS2. Employing a linear…
The electrical conductivity of metallic carbon nanotubes (CNTs) quickly saturates with respect to bias voltage due to scattering from a large population of optical phonons. Decay of these dominant scatterers in pristine CNTs is too slow to…
Carbon nanotubes are of central importance for applications in nano-electronics thanks to their exceptional transport properties. They can be used as sensors, for example in biological applications, provided that they are functionalized to…
Electromagnetic characteristics of single-walled finite-length carbon nanotubes - absorption cross-section and field enhancement in the near zone - are theoretically studied in a wide frequency range from terahertz to visible. The analysis…
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…
We investigated the adsorption of a single atom, hydrogen and aluminum, on single wall carbon nanotubes from first-principles. The adsorption is exothermic, and the associated binding energy varies inversely as the radius of the zigzag…
A suspended carbon nanotube can act as a nanoscale resonator with remarkable electromechanical properties and the ability to detect adsorption on its surface at the level of single atoms. Understanding adsorption on nanotubes and other…
The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of…
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…