Exploring electronic structure and spectral properties of nitrogen-doped boron clusters [formula omitted]N with [formula omitted

Abstract

This report demonstrates the effect of nitrogen atom doping on boron clusters. It investigates the lowest energy structure and electronic and spectral properties of nitrogen–boron clusters of sizes 10 to 20 using the ABCluster global search technique and the CALYPSO method in combination with density functional theory. The calculation results show that these clusters’ global minima are plane or quasi-plane structures at n = 11, 13, 15–20, bowl-like structures at n = 10, 12, and a boat-shaped structure at n = 14. The calculated HOMO–LUMO gaps suggest that the clusters possess typical semiconductor properties. Chemical bonding analysis and NPA reveal these clusters’ strong covalent bonds and molecular properties. Molecular electrostatic potential explores the nature of interactions. Infrared and Raman spectra indicate that these clusters have several characteristic peaks, which can be used to identify the structures of the clusters and make comparative analyses with future experiments. Moreover, the electronic absorption spectrum analysis reveals that these clusters’ first absorption peak is in the visible band.