Finding all-nonmetal transition-metal-like superatom and its magnetic building block

In novel superatom chemistry, it is very attractive that all-metal clusters can mimic the behaviors of nonmetal atoms and simple nonmetal molecules. Wizardly all-metal halogen-like superatom Al-13 with 2P(5) sub shell (corresponding to the 3p(5) of chlorine) is the most typical example. In contrast, how to mimic the behaviors of magnetic transition-metal atom using all-nonmetal cluster is an intriguing challenge for superatom chemistry. In response to this based on human intuition, using quantum chemistry methods and extending jellium model from metal cluster to all-nonmetal cluster, we have found out that all-nonmetal octahedral B-6 cluster with characteristic jellium electron configuration 1S(2)1P(6)2S(2)1D(8) in the triplet ground state can mimic the behaviors of transition-metal Ni atom with electron configuration 3s(2)3p(6)4s(2)3d(8) in electronic configuration, physics and chemistry. Interestingly, the characteristic order of 1S1P2S1D for the B-6 nonmetal cluster with short B-B lengths is different from that of the traditional jellium model1S1P1D2S for metal clusters with long M-M lengths, which exhibits a novel size effect of nonmetal cluster on jellium orbital ordering. Based on the jellium electron configuration, the B-6 with the spin moment value of 2(B) is a new all-nonmetal transition-metal nickel-like superatom exhibiting a new kind of all-nonmetal magnetic superatom. Finding the application of the all-nonmetal magnetic superatom, we encapsulate the magnetic superatom B-6 inside fully hydrogenated fullerene forming a clathrate B-6@C60H60 with the spin moment value of 2(B). As the C60H60 cage as a polymerization unit can conserve the spin moment of endohedral B-6, the clathrate B-6@C60H60 is a new all-nonmetal magnetic superatom building block. Naturally, magnetic superatom structures of the B-6 and B-6@C60H60 may be metastable.