Endohedral charge-transfer complex Ca@B37−: stabilization of a B373− borospherene trianion by metal-encapsulation

Abstract

Based on extensive first-principles theory calculations, we present the possibility of an endohedral charge-transfer complex, C_s Ca@B₃₇⁻ (I), which contains a 3D aromatic fullerene-like C_s B₃₇³⁻ (II) trianion composed of interwoven boron double chains with twelve delocalized multicenter π bonds (12 mc–2e π, m = 5, 6) over a σ skeleton, completing the B_n^q borospherene family (q = n − 40) in the size range of n = 36–42.