| Cluster is a unique structure that spans atoms,molecules and macroscopic solid substances.Its properties are different from those of single atoms,molecules and bulk materials.In recent years,boron clusters have been the focus of theoretical research.The properties of clusters are determined by their structures,and to study their properties,we must first study their structures.This paper 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 crystal structure prediction program CALYPSO in combination with density functional theory,and the conclusions are as follows: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.The average binding energy and second-order difference of B13N cluster are higher than those of other clusters,which proves that B13N cluster is the most stable structure among these clusters.Ad NDP analysis reveals that the ground state structure of B13Ncluster has anti-aromatic characteristics.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 spectra of these clusters are simulated theoretically,and it is found that the wavelength of the first absorption peak is basically in the wavelength range of ultraviolet light. |
