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Figure 1

From: Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons

Figure 1

Optimized structures and calculated coordination energies. (a) Optimized structures of perfectly planar C 2v Ni ∈ B18 (1) and cage-like C s Ni ∈ B40 (2), C 2 Ni2 ∈ B18 (3), C s Ni3 ∈ B40 (4), and D 2d Ni4 ∈ B40 (5) at PBE0/6-311 + G* level. (b) Calculated coordination energies (Ec) of the Nin ∈ B40 heteroborospherenes with respect to NinB40 = Ni(n-1)B40 + Ni (n = 1–6).The optimized structures of the C2v Ni5 ∈ B40 (8) and D2d Ni6 ∈ B40 (9) are depicted in Fig. S2.

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