Continuum based models are presented here for certain boron nitride and carbon nanostructures. In particular, certain fullerene interactions, C(60)-C(60), B(36)N(36)-B(36)N(36) and C(60)-B(36)N(36), and fullerene-nanotube oscillator interactions, C(60)-boron nitride nanotube, C(60)-carbon nanotube, B(36)N(36)-boron nitride nanotube and B(36)N(36)-carbon nanotube, are studied using the Lennard-...

Optical absorption spectra have been calculated for a series of boron nitride fullerenelike cage structures BnNn of sizes n=12-36. The method used is a real-time, real-space implementation of the time-dependent density-functional theory, involving the full time propagation of the time-dependent Kohn-Sham equations. The spectra are found to be a possible tool for distinguishing between different...

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 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 ...

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...

Boron nitride (BN) nanomaterials were synthesized from LaB6 and Pd/boron powder, and the hydrogen storage was investigated by differential thermogravimetric analysis, which showed possibility of hydrogen storage of 1–3 wt%. The hydrogen gas storage in BN and carbon (C) clusters was also investigated by molecular orbital calculations, which indicated possible hydrogen storage of 6.5 and 4.9 wt%,...

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...

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...

Sarin is a very toxic organophosphorus chemical warfare agent which has been used in different wars. According to an immediate demand of detection, secure approachs to break down this toxic nerve agent, the study on decomposition of sarin achieve significance. In this work, we have made endeavors of discovering an approach to neutralize this hazardous kind by adsorption of this molecule by C20 ...