A pseudoatom in a cage: Trimetallofullerene Y_3@C_(80) mimics Y_3N@C_(80) with nitrogen substituted by a pseudoatom

摘要

Y_3C_(80) obtained in the synthesis of nitride clusterfullerenes Y_3N@C_(2n) (2n-80-88) by the reactive atmosphere method is found to be a genuine trimetallofullerene, Y _3@C_(80), with low ionization potential and divalent state of yttrium atoms. DFT studies of the electronic structure of Y_3@C _(80) show that this molecule mimics Y_3N@C_(80) with the pseudoatom (PA) instead of the nitrogen atom. Topology analysis of the electron density and electron localization function show that yttrium atoms form Y-PA bonds rather than direct Y-Y bonds. Molecular dynamics simulations show that the Y_3PA cluster is as rigid as Y_3N and rotates inside the fullerene cage as a single entity.