Figure 6
From: Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
Active orbital occupation numbers (H−5, …, H−1, H, L, L+1, …, and L+5) for the ground state of Li2Bn, obtained with TAO-BLYP-D. For brevity, HOMO and LUMO are denoted as H and L, respectively.
