Computational prediction of endohedral dimetalloborofullerenes M2@B80 (M = Sc, Y)

The geometries and electronic properties of two new endohedral metalloborofullerenes M-2@B-80 (M = Sc, Y) were investigated by means of density functional theory computations. The two complexes feature favorable binding energies, suggesting a considerable possibility to be achieved. Sc-2@B-80 exhibits a flexible metal motion with tunable magnetic moment and may be a promising single molecular magnetic switch. The metal-metal and metal-cage bonding natures were thoroughly disclosed by using various theoretical approaches. Their excellent stabilities were confirmed by the Born-Oppenheimer molecular dynamics simulations at different temperatures. Finally, infrared spectra and B-11 nuclear magnetic resonance spectra were simulated to assist experimental characterization. (C) 2017 Elsevier B.V. All rights reserved.