Hexagonal boron nitride (h-BN) nanomaterials, such as boron nitride nanotubes, boron
nitride nanofibers, and boron nitride nanosheets, are among the most promising inorganic …

The structural and electronic characteristics of fluorinated graphene are investigated based
on first‐principles density‐functional calculations. A detailed analysis of the energy order for …

From first principles calculations, we investigate the stability and physical properties of
single-layer h-BN sheet chemically functionalized by various groups, viz. H, F, OH, CH 3 …

Employing first principles density functional theory (DFT) based approach, the structure,
stability and hydrogen storage efficiency of a hydrogenated hexagonal boron nitride sheet …

Abstract We investigated hydrogenated twisted (21.8°) and non-twisted bilayer structures
consisting of two hexagonal boron nitride (hBN) monolayers with interlayer covalent bonds …

We propose, on the basis of our first-principles density functional based calculations, an
interesting isomer of graphane in which the CH bonds of a hexagon alternate in three-up …

Real-time monitoring of SF 6 status is of exceptional importance to ensure stable operation
of the power system, to promptly diagnose whether an insulation failure has occurred and to …

The density functional theory (DFT) calculations have been performed to understand the
effect of transition metal dichalcogenides (TMDCs) viz. MoS 2, MoSe 2, WS 2 and WSe 2 …

In this work, density functional theory computations with van der Waals (vdW) corrections
revealed the existence of rather strong C–H⋯ F–C hydrogen bonding between …

In this work, the electronic and linear optical properties of pure and fully hydrogenated SiC
and GeC nanosheets have been studied using the full potential linearized augmented plane …