Using first-principles calculation, the electronic and adsorption characteristics of ammonia
(NH 3) and phosphine (PH 3) gas molecules on hydrogenated armchair arsenene (arm …

We report the electronic properties and energetics of bare and hydrogenated germanene
nanosheet using density functional theory. Since there is a need for an alternate to Li-ion …

The new tetragonal carbon allotrope tC 88, which is the subject of this work, is distinguished
by its distinct mechanical performance at high pressure and structural characteristics. tC 88 …

The mechanical properties of Tungsten (W), Re doped W (W-Re), La-doped W-Re and Cu
doped W-Re nanostructures of BCC phase were explored using Density Functional Theory …

The interaction behavior and sensing ability of cyanogen chloride (CNCl) molecules on blue
phosphorene nanosheet (βP-NS) were explored using first-principles calculation. The …

The physisorption property of toxic acrylonitrile (AN) molecule on armchair arsenene
nanoribbon (Arm-AsNR) was explored with density functional theory (DFT) method. The …

The electronic properties and geometric stability of germanane nanosheet is explored using
first-principle studies. The germanane nanosheet exhibits semiconducting properties and …

First-principles calculations for CdSe and CdTe nanostructures were carried out to study
their mechanical properties and band structure under the uniaxial pressure range of 0 to …

We systematically investigated the adsorption characteristics of chronic obstructive
pulmonary disease (COPD) biomarker volatiles on violet phosphorene with density …

In the current work, we employ pristine antimonene nanosheet (SbNS), Sn and Te
substituted SbNS as a base substrate for the adsorption of diethanolamine (DEA) and …