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

Abstract

The B₆Li₈ 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, B₆Li₈ is predicted to be a promising candidate for hydrogen storage material with gravimetric density reaching up to a theoretical limit of 24%.