Quantum Behavior in a Non-Bonded Interaction of BN (+, −, 0) B @ (5, 5) BN: Second-Order Jahn–Teller Effect Causes Symmetry Breaking

The anion, cation, and radical structural forms of B2N (−,0,+) were studied in the case of symmetry breaking (SB) inside a (5, 5) BN nanotube ring and were also compared in terms of non-covalent interaction between these two parts. The non-bonded system of B2N (−,0,+) and the (5, 5) BN nanotube not only causes SB for BNB but also creates an energy barrier in the range of 10−3 Hartree of due to this non-bonded interaction. Moreover, several SBs appear via asymmetry stretching and symmetry bending normal mode interactions according to the multiple second-order Jahn–Teller effect. We also demonstrated that the twin minimum of BNB’s potential curve arises from the lack of a proper wave function with permutation symmetry, as well as abnormal charge distribution. Through this investigation, considerable enhancements in the energy barriers due to the SB effect were also observed during the electrostatic interaction of BNB (both radical and cation) with the BN nanotube ring. Additionally, these values were not observed for the isolated B2N (−,0,+) forms. This non-bonded complex operates as a quantum rotatory model and as a catalyst for producing a range of spectra in the IR region due to the alternative attraction and repulsion forces.