Saturn-like charge-transfer complexes Li4&B36, Li5&B36+, and Li6&B362+: exohedral metalloborospherenes with a perfect cage-like B364− core

Abstract

Based on extensive first-principles theory calculations, we present the possibility of construction of the Saturn-like charge-transfer complexes Li₄&B₃₆ (2), Li₅&B₃₆⁺ (3), and Li₆&B₃₆²⁺ (4) all of which contain a perfect cage-like B₃₆⁴⁻ (1) core composed of twelve interwoven boron double chains with a σ + π double delocalization bonding pattern, extending the B_n^q borospherene family from n = 38–42 to n = 36 with the highest symmetry of T_h.