Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study

Abstract

In this study, we investigated the potential energy surface of BXY₃ (X = B, Al, Ga; Y = C, Si, Ge) clusters employing a few global optimization techniques. Remarkably, the global minimum structure obtained for most of the cases revealed a planar tetracoordinate boron atom, shedding light on the inherent stability of this motif. A comparative analysis of the performance of the different global optimization techniques employed is presented, offering insights into their efficacy. Additionally, the overall stability of the obtained global minimum structures is thoroughly examined through Atom-centered Density Matrix Propagation (ADMP) simulations spanning 20 ps at temperatures 300 and 500 K. The aromaticity of the respective clusters is also assessed via Nucleus Independent Chemical Shift (NICS) and Isochemical Shielding Surface (ICSS) calculations, providing valuable information regarding their electronic structure and stability. This comprehensive theoretical investigation contributes to our understanding of the structural properties of these clusters, with implications for their potential applications in various fields of chemistry.