We investigate band gap tuning of bilayer graphene between hexagonal boron nitride sheets, by external electric fields. Using density functional theory, we show that the gap is continuously tunable from 0 to 0.2 eV and is robust to stacking disorder. Moreover, boron nitride sheets do not alter the fundamental response from that of free-standing bilayer graphene, apart from additional screening....

6-amino-1,2,4-triazolo[4,3-b][1,2,4,5]tetrazine (attz)is an explosive material, that has been synthesized from the reaction of 3,6-diaminotetrazine , with nitrous acid and then sodium azide. in the simplest terms, an explosive is defined as a substance, which on initiation by friction, impact, shock, spark, flame, heating, or any simple application of an energy pulse, undergoes a rapid chemical...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

Boron nitride nanotubes were functionalized with microperoxidase-11 in aqueous media, showing improved catalytic performance due to a strong electron coupling between the active centre of microperoxidase-11 and boron nitride nanotubes.

To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...

Graphene-boron nitride monolayer heterostructures contain adjacent electrically active and insulating regions in a continuous, single-atom thick layer. To date structures were grown at low pressure, resulting in irregular shapes and edge direction, so studies of the graphene-boron nitride interface were restricted to the microscopy of nanodomains. Here we report templated growth of single cryst...

The interaction of a nitrosyl hydride (HNO) molecule with B12N12 nanocage was explored by means of density functional calculations. It was found that HNO prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 eV. This adsorption process significantly shifts the HOMO-LUMO gap (Eg) of the cage to lower energies, thereby reducing Eg of the cage from 6.84 to 2.45 eV. Ti...

One dimensional boron nitride nanostructures promise many interesting applications in biomedical, semiconductor and hydrogen storage and other fields. We have synthesized Boron Nitride in various nanoforms by a high temperature solid state reaction between boric acid and urea in a commercial microwave furnace. The formation of boron nitride was established from the binding energies for boron an...