Related papers: Tunable adsorption on carbon nanotubes
The role of irradiation induced defects and temperature in the conducting properties of single-walled (10,10) carbon nanotubes has been analyzed by means of a first-principles approach. We find that di-vacancies modify strongly the energy…
In a theoretical study of gas adsorption on carbon nanotubes (CNT) nonequilibrium processes of ionization, polarization, surface diffusion and desorption of atoms are considered self-consistently. The approach is based on Zubarev's method…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
We investigate transport through a single impurity in metallic zigzag carbon nanotube and find the conductance sensitively depends on the impurity strength and the bias voltage. It is rather interesting that interplay between the…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…
Molecular dynamics simulations based on the adaptive intermolecular reactive empirical bond order (AIREBO) were performed to probe hydrostatic pressure induced collapse of single-walled and double-walled carbon nanotubes. It was unveiled…
Exciton effects are studied in single-wall boron-nitride (BN) nanotubes. Linear absorption spectra are calculated with changing the chiral index of the zigzag nanotubes. We consider the extended Hubbard model with atomic energies at the…
An external magnetic field is found to have strong effects on the electronic structure of carbon nanotubes. A field-induced metal-insulator transition is predicted for all pure nanotubes. In a weak field, nanotubes exhibit both large…
We show that electron irradiation in a dedicated scanning transmission microscope can be used as a nano-electron-lithography technique allowing the controlled reshaping of single walled carbon and boron nitride nanotubes. The required…
First-principles calculations have been performed to study the effects of adsorbates (CO molecules and O atoms) and defects on electronic structures and transport properties of Au nanotubes (Au(5, 3) and Au(5, 5)). For CO adsorption,…
We consider electronic spectra of twisted carbon nanotubes and their perturbation by impurity atoms absorbed at different positions on nanotube surface within the framework of Anderson hybrid model. A special attention is given to the cases…
We investigate theoretically how cold atoms, including Bose-Einstein condensates, are scattered from, or absorbed by nanotubes with a view to analysing recent experiments. In particular we consider the role of potential strength, quantum…
The optical absorption spectrum of the carbon (4,2) nanotube is computed using an ab-initio many-body approach which takes into account excitonic effects. We develop a new method involving a local basis set which is symmetric with respect…
We studied optical absorption of single-walled carbon nanotubes by varying the dielectric environment. For the two different components of the broad UV absorption feature conventionally referred to as the pi-plasmon, we find that the…
We evaluate the rate of the absorption of an optical nanofiber mode by a Cs atom in an electric quadrupole transition. With the Cs atom localized near the outer surface of the optical nano-fiber, an interaction occurs between the atomic…
The absorption cross section of highly luminescent individual single-walled carbon nanotubes is determined using time-resolved and cw luminescence spectroscopy. A mean value of 1x10-17 cm2 per carbon atom is obtained for (6,5) tubes excited…
We present a tight binding theory to analyze the motion of electrons between carbon nanotubes bundled into a carbon nanotube rope. The theory is developed starting from a description of the propagating Bloch waves on ideal tubes, and the…
We compare the behavior of bond lengths, cross sectional shape and bulk modulus in equilibrium structure at ambient conditions and under hydrostatic pressure of all the three kinds of uncapped single walled carbon nanotubes. Results of our…
Interwall interaction energies of double-walled nanotubes (DWNTs) with long inner and short outer walls are calculated as functions of coordinates describing relative rotation and displacement of the walls using van der Waals corrected…