density functional theory ,(dft) calculations have been performed to investigate the properties ofcarbon decorated (c-decorated) models of boron nitride (bn) nanocones. to this aim, the apex andtip of nanocone have been substituted by the carbon atoms to represent the c-decorated models. theresults indicated that dipole moments and energy gaps could reveal the effects of c-decorations onthe pro...

We report the formation and characterization of boron nitride atomic chains. The chains were made from hexagonal boron nitride sheets using the electron beam inside a transmission electron microscope. We find that the stability and lifetime of the chains are significantly improved when they are supported by another boron nitride layer. With the help of first-principles calculations, we prove th...

We report density functional study of alternate fullerene-like cage structures and finite closed, capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as Al24N24, Al28N28, Al32N32, Al36N36, Al48N48, and Al96N96. The structure optimization and calculation of the electronic structure, vertical ionization potential, and the electron affinity are performed a...

The microstructure and interfacial fracture energy of silicon nitride/boron nitride fibrous monoliths, GBN, were determined as a function of starting silicon nitride composition and temperature using the method described by Charalambides. The glassy phase created by the sintering aids added to the silicon nitride cells was shown to migrate into the boron nitride cell boundaries during hot-press...

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...