Unravelling the effect of successive electron injection into the smallest cyclic boron cluster, B3n (n = +2, +1, 0, −1, −2, −3) through electronic structure analysis

Abstract

With an aim to study the effect of successive electron injection or abstraction on the electronic structure of the cyclic boron clusters; B₃ⁿ (where n = +2, +1, 0, −1, −2, −3) have been explored using DFT methodology. A total of nine clusters have been studied including the minimum energy ground states and a few closely lying ground states. Through real space functions like electron density, Electron Localization Function (ELF), Localized Orbital Locator (LOL), and Phase-space-defined Fisher Information Density (PS-FID) an in-depth study has been carried out to understand how the electronic character evolves with the successive electron injection into the cluster. Based on Atoms in Molecules (AIM) theory evolution of electron density at critical points and basins has also been studied. Global indices have also been calculated using Conceptual Density Functional Theory (CDFT) to understand cluster's reactivity and stability. IR spectrum has been computed for future experimental verification. B₃ clusters fall into two main symmetry classes: six of them have D_3h symmetry (B₃⁺², both the singlet and triplet states of B₃⁺¹, B₃⁰, B₃⁻¹ and the triplet state of B₃⁻³) and three have C_2v symmetry (B₃⁻² and two singlet states of B₃⁻³). It has been found that the B₃⁻¹ cluster has the minimum energy among all the structures with the most electron delocalization in the centre.