Related papers: Hydrogen adsorption on hexagonal silicon nanotubes
The creation of magnetism on non-magnetic semiconductor surfaces is of importance for the realization of spintronics devices. Especially, the coupling of electron spins within quantum nanostructures can be utilized for nanomagnetism…
The vibrational and structural properties of a single-domain Si(001)-(2x1) surface upon ethylene adsorption have been studied by density functional cluster calculations and high-resolution electron energy loss spectroscopy. The detailed…
We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band…
The heat capacity of bundles of closed-cap single-walled carbon nanotubes (SWNT) with one-dimensional chains of nitrogen molecules adsorbed in the grooves has been first experimentally studied at temperatures from 2K to 40K using an…
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…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
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…
Two dimensional (2D) semiconducting light absorbers, have recently considered as promising components to improve the efficiency in the photocatalytic hydrogen production via water splitting. In this work, by employing density functional…
Hydrogen adsorption on graphene-supported metal clusters has brought much controversy due to the complex nature of the bonding between hydrogen and metal clusters. The bond types of hydrogen and graphene-supported Ti clusters are…
Transition metal dichalcogenides have shown great promise in the field of gas sensing due to their high catalytic activity and unique electronic properties. They can effectively interact with various gas molecules, making them suitable…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
Macroscopic ensembles of nanocarbons, such as fibres of carbon nanotubes (CNT), are characterised by a complex hierarchical structure combining coherent crystalline regions with a large porosity arising from imperfect packing of the large…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
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…
The equation of state of H2 adsorbed in the interstitial channels of a carbon nanotube bundle has been calculated using the diffusion Monte Carlo method. The possibility of a lattice dilation, induced by H2 adsorption, has been analyzed by…
Recently, Liu et al. reported that Ti2CTx MXene have ultra-high hydrogen storage capacity (8.8 wt.%) at room temperature. For the purpose to clearly understand the hydrogen storage (H-storage), the composition of studied samples should be…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…
The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…