In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...

In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...

In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic pa...

A class of macromolecules based on the architecture of the well-known fullerenes is theoretically investigated. The building blocks used to geometrically construct these molecules are the two dimensional structures: porous graphene and biphenylene-carbon. Density functional-based tight binding methods as well as reactive molecular dynamics methods are applied to study the electronic and structu...

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...

In this letter we extend previously established results for nested carbon nanocones to both nested boron nitride and carbon-boron nitride nanocones. Based purely on mechanical principles and classical mathematical modelling techniques, we determine the energetically favourable structures for nested boron nitride and carbon-boron nitride nanocones. While only three apex angles for boron nitride ...

The insulator characteristic of hexagonal boron nitride limits its applications in microelectronics. In this paper, the fluorinated hexagonal boron nitride nanosheets were prepared by doping fluorine into the boron nitride nanosheets exfoliated from the bulk boron nitride in isopropanol via a facile chemical solution method with fluoboric acid; interestingly, these boron nitride nanosheets demo...

We have imaged boron nitride nanotubes with atomic scale resolution using scanning tunneling microscopy. While some nanotubes show the expected triangular lattice pattern, the majority of the nanotubes show unusual stripe patterns which break the underlying symmetry of the boron nitride lattice. We identify the origin of the symmetry breaking and demonstrate that conventional STM imaging analys...

Boron nitride (BN)-based nanomaterials attract considerable attention due to their unique properties. In this study, we found that sonication treatment of multiwalled boron nitride nanotubes (BNNTs) in primary alcohols had led to chemical peeling of their sidewalls through alcoholysis, thereby producing boron nitride nanoribbons (BNNRs).