Related papers: Hydrogen adsorption on hexagonal silicon nanotubes
Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure,…
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…
Density functional calculations were performed to systematically study a series of finite and infinite cluster-assembled silicon nanotubes (SiNTs). One-dimensional SiNTs can be prepared by proper assembly of hydrogenated cage-like silicon…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…
We present a study on the kinetics of xenon desorption from single-wall carbon nanotube (SWNT) bundles using thermal desorption spectroscopy (TDS). TD-spectra from SWNT samples show a broad desorption feature peaked at significantly higher…
Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect ratio. The effect of electron confinement in…
Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many…
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
Recent experiments on hydrogenated amorphous silicon using infrared absorption spectroscopy have indicated the presence of mono- and divacancy in samples for concentration of up to 14\% hydrogen. Motivated by this observation, we study the…
The interaction between hydrogen molecules and platinum (Pt)-decorated carbon nanotubes (CNTs) with boron (B)-, nitrogen (N)-dopants or sidewall vacancies is discussed from first-principle calculations. The adsorption patterns of hydrogen…
We use dynamic nuclear polarization (DNP) enhanced nuclear magnetic resonance (NMR) at liquid helium temperatures to directly detect hydrogen attached to the surface of silicon microparticles. The proton NMR spectrum from a dry sample of…
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron…
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new…
Nonspecific molecular adsorption like airborne contamination occurs on most surfaces including those of 2D materials and alters their properties. While the surface contamination is studied using a plethora of techniques, the effect of…
This article presents the reversible hydrogen storage capacities of Li-decorated Si6C14 and Si8C12 using Density Functional Theory (DFT). The chemical stabilities of the designed Si6C14Li6 and Si8C12Li4 nanocages are investigated using…
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 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…
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…
Adsorption of acetylene on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is a ``bridge'' configuration, where the C$_2$H$_2$ molecule is bonded to…