Analogous to exfoliated 2D sheets of black phosphorene, arsenene is an atomically thin layer of the arsenic crystal. In this paper, we investigate the sensitivity of a pristine arsenene sheet for NH3 and NO2molecules in terms of binding energy, nature of bonding, density of states and current–voltage characteristics. The calculated results based on density functional theory find that both NH3 a...

The surface force apparatus (SFA) was utilized to obtain force-distance profiles between silica-supported membranes formed by Langmuir-Blodgett deposition of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC). In the absence of a membrane, a long-range electrostatic repulsion and short-range steric repulsion are measured as a result of the deprotonation of silica in water and the roughness of t...

We perform a detailed study of the static and dynamical properties of molecular oxygen adsorption on Ag(110) based on semi-local density functional theory (DFT) calculations and compare the results to experimental studies. For the classical dynamics calculations we use two complementary approaches, ab initio molecular dynamics and dynamics on a precalculated potential energy surface. In contras...

The SiO2 supported cobalt-iron nano catalysts were prepared by the sol-gel method. This research investigated the effects of (Co/Fe) wt.%, different Co/Fe ratio at different temperature and loading of KCl wt.% for Fisher-Tropsch synthesis (FTS). The results were showed that the catalyst containing 50 wt.% (Co/Fe)/SiO2 (Co/Fe ratio is 70/30) which promoted with 0.6 wt.% KCl is an optimal nano ca...

We investigate the influence of sumanene modifications on its adsorption properties towards the hydrogen molecule. The benzylic positions of sumanene were substituted with boron and nitrogen atoms, which changed its hydrogen storage properties. H2 binding energies were calculated using the LMP2, DFT and DFT-D3 approaches with several exchange-correlation functionals and the results indicate a p...

Whether positronium (Ps) can be physisorbed on a material surface is of great fundamental interest, since it can lead to new insight regarding quantum sticking and is a necessary first step to try to obtain a Ps2 molecule on a material host. Experiments in the past have produced evidence for physisorbed Ps on a quartz surface, but firm theoretical support for such a conclusion was lacking. We p...