Ab Initio Study on Interactions between $${{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}$$ (n = 0, 1, 2) Clusters and Lithium Ion

Geometries and stabilities of neutral plane or quasi-planar structures $${{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}$$ (n = 0, 1, 2) clusters are investigated with ab initio method in the present contribution. We find that Al atoms prefer to substitute peripheral position of B10. The stabilities of clusters decrease in the following sequence n = 0, 1, 2, indicating that substitution effect of Al atom reduces the stability of B10. In addition, the interactions between $${{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}$$ (n = 0, 1, 2) clusters and lithium ion increase with the increasing number of Al atoms, in sharp contrast with the change of stabilities. The present work indicates that endowed with a π-surface, the neutral plane or quasi-planar $${{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}$$ (n = 0, 1, 2) is a type of promising cluster to applicate in the design of new neutral cation receptors, detectors and lithium-ion batteries.