First-principle Investigation of Boron Nitride Nanobelt

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 structurally thermally stable molecule with all positive vibrational frequencies. behaves as insulator, it absorbs the ultraviolet region, suggesting potential application UV detector. All results presented paper indicate structural stability possibility its synthesis. We hope proposed could stimulate further experimental investigations on synthesis bring novel technological applications.