Evaluation of Geometries, Stabilities and Optical Properties of Bn and Be©Bn (n=6-12) Clusters: Computational Assessment

In recently computational and experimentally investigations of boron clusters have become of great scientific interest due to various shapes of boron nano-clusters which depends on the size structural and electronic properties. Small planar boron clusters can be used as novel inorganic ligands for coordination compounds. Herein, the geometries, stabilities and optical properties of Bn and Be©Bn (n=6-12) clusters were investigated via DFT calculations with B3LYP/6-311+ G(d) basis set. Furthermore, to obtain opto-electronic properties, the TD-DFT and NLO calculations were performed at cam/B3LYP/6-311+G(d) level of theory. Subsequently, more accurate single point energy calculations were performed at MP2 method. It obtained that the Be metal atom was located in out of the ring except Be©B6, Be©B11 and Be©B12 clusters. Relative stability as well as HOMO-LUMO energy gap of the ground-state was estimated for all clusters. It was found that Be©B10, Be©B11 and Be©B12 are the most stable species, respectively. The values of HOMO-LUMO energy gap were found to be in the range of 1.5-7 eV for all studied clusters and the highest and lowest values is belonging to the Be©B11 and Be©B7 clusters respectively