Mathematical energy minimization model for joining boron nitride fullerene with several BN nanostructures

Nanoscale materials have gained considerable interest because of their special properties and wide range of applications. Many types of boron nitride at the nanoscale have been realized, including nanotubes, nanocones, fullerenes, tori, and graphene sheets. The connection of these structures at the nanoscale leads to merged structures that have enhanced features and applications. Modeling the joining between nanostructures has been adopted by different methods. Namely, carbon nanostructures have been joined by minimizing the elastic energy in symmetric configurations. In other words, the only considerable curvature in the elastic energy is the axial curvature. Accordingly, because it has nanoscale structures similar to those in carbon, BN can also be joined and connected by using this method. On the other hand, different methods have been proposed to consider the rotational curvature because it has a similar size. Based on that argument, the Willmore energy, which depends on both curvatures, has been minimized to join carbon nanostructures. This energy is used to identify the joining region, especially for a three-dimensional structure. In this paper, we expand the use of Willmore energy to cover the joining of boron nitride nanostructures. Therefore, because catenoids are absolute minimizers of this energy, pieces of catenoids can be used to connect nanostructures. In particular, we joined boron nitride fullerene to three other BN nanostructures: nanotube, fullerene, and torus. For now, there are no experimental or simulation data for comparison with the theoretical connecting structures predicted by this study, which is some justification for the suggested simple model shown in this research. Ultimately, various nanoscale BN structures might be connected by considering the same method, which may be considered in future work.

Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) conveys to peculiar infrared optical responses

Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like X-ray...

Anchoring of CsPbBr3 perovskite quantum dots on BN nanostructures for enhanced efficiency and stability: a comparative study

Anchoring of CsPbBr3 perovskite quantum dots on BN nanostructures could be an effective way to keep them from degradation under certain conditions, however, their performances rely on the characteristics of the utilized BN nanostructures strongly.

Mathematical Modelling for Joining Boron Nitride Graphene with Other BN Nanostructures

Boron nitride (BN) nanomaterials such as boron nitride graphenes, boron nitride nanotubes, and boron nitride nanocones are attracting attention among the most promising nanomaterials due to their physical, chemical, and electronic properties when compared to other nanomaterials. BN nanomaterials suggest many exciting potential applications in various fields. Joining between BN nanostructures gives new enhanced structures with outstanding properties and potential applications for design of probes for scanning tunnelling microscopy and other nanoscale devices. This paper uses calculus of variations to model the joining between BN graphene with other BN nanostructures: BNNTs and BNNCs. Furthermore, during the joining between these BN nanostructures, this research examines two models which are depending on the curvature of the join profile. For the first case, Model I refers to when the join profile only includes positive curvature where for the second case, Model II is considered for both positive and negative curvatures. Thus, the purpose of this research is to formulate the basic underlying structure to present simple models based on joining BN graphene to other BN nanostructures.

Joining between Boron Nitride Nanocones and Nanotubes

Different nanostructures of boron nitride have been observed experimentally such as fullerenes, tubes, cones, and graphene. They have received much attention due to their physical, chemical, and electronic properties that lead them to numerous applications in many nanoscale devices. Joining between nanostructures gives rise to new structures with outstanding properties and potential applications for the design of probes for scanning tunneling microscopy and other nanoscale devices, as carriers for drug delivery and liquid separation. This paper utilizes calculus of variations to model the joining between two types of BN nanostructures, namely, BN nanotubes and BN nanocones. Based on the curvature of the join curve, the joining of these structures can be divided into two models. Model I refers to when the join profile includes positive curvature only, and Model II contains both positive and negative curvatures. The main goal here is to formulate the basic underlying structure from which any such small perturbations can be viewed as departures from an ideal model. For this scenario of joining, we successfully present simple models based on joining BN nanotubes to BN nanocones with five different angles of the cone.

A facile synthesis of novel ε-Fe2O3 grafted 2D h-BN nanostructures for enhanced visible active photocatalytic applications

Solvothermally synthesized h-BN/ε-Fe2O3 nanocomposite catalyst exhibited enhanced photocatalytic activity compared to bare h-BN and c-BN catalysts.

A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine

Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than other BN nanotubes. It was found that the adsorption of two DPM (–1.30 eV) upon B12N12 was weaker than those of a single DPM (–1.41 eV). The Ga-doped B12N12 had better conditions for the detection of DPM than that of the Al-doped B12N12 nano-cage. The solvation effects for the most stable systems were calculated which showed that it had positive impacts upon the adsorption behavior of the applied systems than those studied in gas phase. The available results are expected to provide a useful guidance for the adsorption of DPM and generation of the new hybrid compounds.

Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes

Despite their early experimental production and observation, the unambiguous molecular structures of metal-containing boron nitride (BN) nanocages still remain mysterious. It has been commonly assumed that this family of compounds has the metal atom confined inside the cage, just like their isoelectronic cousins, carbon metallofullerenes do. Here, we demonstrate that Ti(BN)n ($$n$$n = 12–24) complexes have, unexpectedly, an exohedral structure instead of an endohedral one, which could be verified by collision-induced dissociation experiments. The predicted global minimum structures exhibit some common bonding features accounting for their high stability, and could be readily synthesized under typical conditions for generating BN nanoclusters. The Ti doping dramatically changes not only the cage topology, but the arrangement of B and N atoms, endowing the resultant compounds with potential for $${\mathrm{CO}}_{2}$$CO2 capture and nitrogen fixation. These findings may expand or alter the understanding of BN nanostructures functionalized with other transition metals.