Structural stability, electronic properties and graphical interatomic interactions of anionic boron clusters doped with one sodium atom

Predicting the structure of pure boron and its doped clusters based on global structure search technology, and exploring its structural evolution model and bonding properties have been the focus of research. In the present study, the CALYPSO software and DFT calculations were used by us to search the structure of the previously unreported anionic NaBn- (n = 1-12) clusters system that determined its ground-state structures. Through structural analysis, we found that NaBn- (n = 1-12) clusters maintain a planar evolution pattern, and doped Na atoms are located in the convex position of the structure. In the stability analysis, we found two molecular wheel structures NaB7 - and NaB8- clusters, and the charge transfer analysis showed that the position of doped Na atoms greatly affected the bonding inside the clusters. The analysis of the bonding properties of the NaB7 - and NaB8- clusters shows that the Na-3s, Na-3p, and B-2p orbitals have high contributions, and the atoms in the NaB7- and NaB8- clusters have close interactions, forming strong Na-B and B-B covalent bonds. Finally, the interaction region indicator methodology suggests that not only chemical bonding interactions but also strong-weak interactions exist between B atoms of the NaB7- and NaB8- clusters.