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arXiv · 2112.15168

First-principle investigation of boron nitride nanobelt

Leonardo S. Barbosa·Bruna·C. C. de Almeida·Edvan Moreira·David L. Azevedo
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Abstract

In this paper, we report a new boron nitride molecular structure called BN-nanobelt, an inorganic analog of (12) cyclophenacene synthesized in 2017. An extensive investigation using Density Functional Theory (DFT) and Quantum Molecular Dynamics (QMD) calculations showed that BN-nanobelt is a structurally and thermally stable molecule with all positive vibrational frequencies. BN-nanobelt behaves as an insulator, and it absorbs in the ultraviolet region, suggesting a potential application as a UV detector. All results presented in this paper indicate structural stability and the possibility of its synthesis. We hope that the proposed BN-nanobelt structure could stimulate further experimental investigations on its synthesis and bring potential novel technological applications.

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Leonardo S. Barbosa, Bruna, C. C. de Almeida, Edvan Moreira, David L. Azevedo. 2021-12-30. First-principle investigation of boron nitride nanobelt. https://doi.org/10.1016/j.comptc.2021.113571

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