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Mathematical energy minimization model for joining boron nitride fullerene with several BN nanostructures
- Source :
- Journal of Molecular Modeling
- Publication Year :
- 2021
- Publisher :
- Springer Science and Business Media LLC, 2021.
-
Abstract
- 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.
- Subjects :
- Willmore energy
Materials science
Nanostructure
Fullerene
Curvature
Energy minimization
Catalysis
BN fullerene
law.invention
Inorganic Chemistry
Condensed Matter::Materials Science
chemistry.chemical_compound
law
BN nanotubes
Physical and Theoretical Chemistry
Original Paper
Graphene
Organic Chemistry
Elastic energy
Engineering physics
Computer Science Applications
Computational Theory and Mathematics
chemistry
Boron nitride
BN torus
Calculus of variations
Subjects
Details
- ISSN :
- 09485023 and 16102940
- Volume :
- 27
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Modeling
- Accession number :
- edsair.doi.dedup.....9684eb0aafb89cb1dd1f1d29f5abadda
- Full Text :
- https://doi.org/10.1007/s00894-021-04855-5