Quantum Dynamic Approach of B2N(∓,0) and N2B (∓,0) Clusters Study: A Symmetry Breaking due to the Jahn-Teller Effect

Majid Monajjemi

doi:10.29303/aca.v7i1.168

Quantum Dynamic Approach of B2N(∓,0) and N2B (∓,0) Clusters Study: A Symmetry Breaking due to the Jahn-Teller Effect

Authors

Majid Monajjemi

DOI:

10.29303/aca.v7i1.168

Published:

2024-04-17

Issue:

Vol. 7 No. 1 (2024)

Keywords:

Boron nitride, 〖B_2 N〗^((∓,0)), 〖N_2 B〗^((∓,0)), Jahn-Teller, Symmetry Breaking

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Monajjemi, M. (2024). Quantum Dynamic Approach of B2N(∓,0) and N2B (∓,0) Clusters Study: A Symmetry Breaking due to the Jahn-Teller Effect. Acta Chimica Asiana, 7(1), 356–365. https://doi.org/10.29303/aca.v7i1.168

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Abstract

BN compounds play an important role in the preparation of hyper- thin films, that have received signifcant attention in products. In this article, we investigated the electronic structures of and. Triatomic NBN and BNB have recently been studied using various experimental and calculation approaches, and it is totally agreed that both of them are linear in their ground electronic step. The six ions including B₂N^(-), B₂N⁽⁺⁾, B₂N⁽⁰⁾ , BN₂^(-), BN₂⁽⁺⁾ and BN₂⁽⁰⁾ have been studied and been also compared with one another in terms of several basis sets and predication of the symmetry breaking (SB) subject. Artifactual SB with the v₃ vibration is occurred in the trial wave functions of coupled-cluster level, even when Brueckner orbitals of all nitrogen and oxygen atoms are used. In the of and molecules, the unpaired electrons are delocalized, while in the asymmetric, they are localized on either one of the B atoms or N atoms of and , respectively. Structures with (SB),, can be stronger by interaction to the . Hereby, the second-order Jahn-Teller effect allows the unpaired electron to localize on boron atom, rather than being delocalized. Finally, from a statistical thermodynamical analysis, we calculated the thermodynamically stabilities of those six ions.

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Quantum Dynamic Approach of B2N(∓,0) and N2B (∓,0) Clusters Study: A Symmetry Breaking due to the Jahn-Teller Effect

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