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.
@article{arxiv.2112.15168,
title = {First-principle investigation of boron nitride nanobelt},
author = {Leonardo S. Barbosa and Bruna and C. C. de Almeida and Edvan Moreira and David L. Azevedo},
journal= {arXiv preprint arXiv:2112.15168},
year = {2022}
}
Comments
Paper accepted for publication in the Computational and Theoretical Chemistry journal