Related papers: High capacity H2 adsorption over Si4Lin (n=1-3) bi…
In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the…
Lyman- and Werner-band absorption of molecular hydrogen (H$_2$) is detected in $\sim$50% of low redshift ($z<1$) DLAs/sub-DLAs with $N$(H$_2$) > 10$^{14.4}$ cm$^{-2}$. However the true origin(s) of the H$_2$ bearing gas remain elusive. Here…
We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentration generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure…
Lightweight 2D materials due to its large surface area are being studied for its hydrogen storage applications. The characteristics of hydrogen adsorption on the electric field-induced h-BN bilayer were investigated. The overall storage…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
Hydrogen (H2) possesses the highest gravimetric energy density of any chemical fuel and is the most abundant element in the universe. However, its extremely low volumetric energy density at standard conditions imposes a fundamental…
The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reorganization energies of rectangular silicene nanoclusters…
The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…
The properties of the mixed system LiBH4 LiCl P2S5 are studied with respect to all-solid-state batteries. The studied material undergoes an amorphization upon heating above 601C, accompanied with increased Li+ conductivity beneficial for…
We present Far Ultraviolet Spectroscopic Explorer (FUSE) observations of interstellar molecular hydrogen (H_2) in two Galactic high-velocity clouds (HVCs). Molecular hydrogen absorption is detected in the Magellanic Stream (abundance ~0.3…
Using Hubble Space Telescope/Space Telescope Imaging Spectrograph G140M spectroscopy, we investigate an absorption-line system at $z$=0.07489 in the spectrum of the quasi-stellar object PG 1543+489 ($z_{QSO}$=0.401). The sightline passes…
Structure and superfluid response of nanoscale size helium-four clusters enclosed in spherical cavities are studied by computer simulations. The curved surface causes the formation of well-defined concentric shells, thus imparting to the…
We introduce a model for hydrogen induced blister formation in nanometer thick thin films. The model assumes that molecular hydrogen gets trapped under a circular blister cap causing it to deflect elastically outward until a stable blister…
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…
Expanding pollution and rapid consumption of natural reservoirs (gas, oil, and coal) led humankind to explore alternative energy fuels like hydrogen fuel. Solid-state hydrogen storage is most desirable because of its usefulness in the…
We have investigated the adsorption and desorption of helium near its liquid-vapor critical point in silica aerogels with porosities between 95% and 98%. We used a capacitive measurement technique which allowed us to probe the helium…
We report the discovery of two damped Ly-alpha absorption-line systems (DLAs) near redshift z=1 along a single quasar sightline (Q1727+5302) with neutral hydrogen column densities of N(HI) = (1.45\pm0.15)\times10^{21} and…