RESEARCH ARTICLE
Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study
Bhrigu Chakraborty,
Pratim Kumar Chattaraj,
Bhrigu Chakraborty
Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, India
Search for more papers by this authorCorresponding Author
Pratim Kumar Chattaraj
Department of Chemistry, Birla Institute of Technology Mesra, Ranchi, Jharkhand, India
Correspondence:
Pratim Kumar Chattaraj ([email protected])
Search for more papers by this authorBhrigu Chakraborty,
Pratim Kumar Chattaraj,
Bhrigu Chakraborty
Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, India
Search for more papers by this authorCorresponding Author
Pratim Kumar Chattaraj
Department of Chemistry, Birla Institute of Technology Mesra, Ranchi, Jharkhand, India
Correspondence:
Pratim Kumar Chattaraj ([email protected])
Search for more papers by this authorFunding: P.K.C. thanks Department of Science & Technology (DST), New Delhi for the J. C. Bose National Fellowship, grant number SR/S2/JCB-09/2009. B.C. thanks the Ministry of Education, Government of India for the PMRF fellowship.
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.
Conflicts of Interest
The authors declare no conflicts of interest.
Open Research
Data Availability Statement
The data that support the findings of this study are available from the corresponding author upon reasonable request.
Supporting Information
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