By using density functional theory, we investigated the reactivity and electronic sensitivity of
pristine and structurally manipulated BC2N nanotubes (BC2NNT) to a HCN molecule. It was …

Equilibrium geometries, stabilities, and electronic properties of toxic CO and NO molecule
adsorptions on the exterior surface of Al12N12 nano-cage were investigated through density …

Hydrogen energy is one of promising non-polluting and renewable energy sources. In this
paper, we present a first principal study of hydrogen storage in pure C 60 fullerene cage and …

The interactions of hydrazine (HZ) with fullerene C20, C40, and C60 adsorbents are
interpreted in the current study using density functional theory (DFT). In order to demonstrate …

Density functional theory (DFT) calculations were exploited to evaluate the bending of
polyynic and polycumulenic atomic carbon chains. It was found that the chains can be easily …

The adsorption of CO, CO 2, NO and CO 2 gas molecules on different chiralities of single
boron nitride nanotubes (BNNTs) is investigated, applying the density functional theory and …

By using density functional theory, the electronic response of a BC 3 nanotube (BC 3 NT) to
CS 2 molecules was investigated. It was found that:(1) the CS 2 adsorption on the tube is …

Ab initio DFT (density functional theory) is used to investigate the hydrogenation energy and
hydrogenation mechanism of C n and C n H n fullerene cages from n= 20 to n= 60. All …

The geometry optimization of the neutral molecules An@ C 40 (An= Th–Md) was carried out
using the DFT based DMol 3 method. For the calculations of electronic structure of these …

We have investigated the high capacity of Selenium atom (Se) doped nanocones surfaces
as hydrogen storage systems. Hydrogen is a clean source of energy and it is derived from …