A three-dimensional aromatic B6Li8 complex as a high capacity hydrogen storage material.

The B(6)Li(8) cluster is a symmetrical 3D complex whose high stability can be understood through the Wade rule and aromaticity. A new mechanism of B-Li chemical bonding is proposed. Importantly, B(6)Li(8) is predicted to be a promising candidate for hydrogen storage material with gravimetric density reaching up to a theoretical limit of 24%.