Related papers: Hydrogen adsorption on Na-SWCNT systems
Single-walled carbon nanotubes are strongly correlated systems with large Coulomb repulsion between two electrons occupying the same $p_z$ orbital. Within a molecular Hamiltonian appropriate for correlated $\pi$-electron systems, we show…
The energy absorption on nanometer scale is vital for many bio and chemical systems. We report here that a two times amplification in absorption efficiency can be achieved by water molecules confined in carbon nanotubes with small radius,…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
Using first-principles density functional theory simulations, we have observed that the scandium decorated C$_{24}$ fullerene can adsorb up to six hydrogen molecules with an average adsorption energy of -0.35 eV per H$_2$ and average…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate adsorption of Mg and Na…
The superconductivity of the 4-angstrom single-walled carbon nanotubes (SWCNTs) was discovered more than a decade ago, and marked the breakthrough of finding superconductivity in pure elemental undoped carbon compounds. The van Hove…
We report the observation of the intrinsic magnetic susceptibility of highly purified SWCNT samples prepared by a combination of acid treatment and density gradient ultracentrifugation (DGU). We observed that the diamagnetic susceptibility…
We have studied the electronic structure and charge-carrier dynamics of individual single-wall carbon nanotubes (SWNTs) and nanotube ropes using optical and electron-spectroscopic techniques. The electronic structure of semiconducting SWNTs…
We present a systematic study of the electronic and magnetic properties of transition-metal (TM) atomic chains adsorbed on the zigzag single-wall carbon nanotubes (SWNTs). We considered the adsorption on the external and internal wall of…
Single-walled carbon nanotubes (SWCNTs) in their pristine form have high thermal conductivity whose further improvement has attracted a lot of interest. Some theoretical studies have suggested that the thermal conductivity of a $(10,10)$…
Current methods for producing single-walled carbon nanotubes (SWNTs) lead to heterogeneous samples containing mixtures of metallic and semiconducting species with a variety of lengths and defects. Optical detection at the single nanotube…
We investigate the adsorption of molecular hydrogen on pristine zinc oxide (ZnO) platelets. The volumetric and gravimetric hydrogen storage capacities of the ZnO monolayers are evaluated in a broad range of thermodynamic conditions (i.e.,…
The inability to synthesize single-wall carbon nanotubes (SWCNTs) possessing uniform electronic properties and chirality represents the major impediment to their widespread applications. Recently, there is growing interest to explore and…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
The thermodynamics of adsorption of light alkanes and alkenes (CH4, C2H6, C2H4, C3H8, and C3H6) in single-walled carbon nanotube bundles is studied by configurational-bias grand canonical Monte Carlo simulation. The bundles consist of…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
We find that negative charges on an armchair single-walled carbon nanotube (SWCNT) can significantly enhance the migration of a carbon adatom on the external surfaces of SWCNTs, along the direction of the tube axis. Nanotube charging…
Double-walled carbon nanotubes (DWCNTs) with high graphitization have been synthesized by hydrogen arc discharge. The obtained DWCNTs have a narrow distribution of diameters of both the inner and outer tubes, and more than half of the…
The mechanical stability of open single wall carbon nanotubes (SWCNT) under axial stress (compression and tension) and twist has been re-examined in a search of specific tube-length and load scaling. SWCNT with different chiralities and…