Figure 1

Optimized structures of C_i C₅₀B₅₄ (1), C₁ C₅₀B₅₄ (2), S₁₀ C₅₀B₅₄ (3), C_s C₈₈B₇₈ (4), C_s C₈₈B₇₈ (5), C_s C₈₈B₇₈ (6), C_s B₁₈₀ (7), C_s B₁₈₂ (8), and C_s B₁₈₄ (9) at PBE0/6-311G(d) level, with the icosahedral-C_nB_12-n (n = 0, 1, 2) cores at the centers highlighted in purple.