Missing metaUofuUerene Yb@C₇₂: A density functional theory survey

With density functional theory calculations, Yb@C₇₂ isomers are determined to utilize two fullerene cages violating the isolated pentagon rule. Both endohedral fullerenes show high thermodynamic stability in fullerene formation temperature region. Detailed calculations on the properties such as ionization energies and electron affinities of Yb@C₇₂ provide a profoundly understanding of these two novel molecules. In addition, electronic absorption spectra and infrared spectra of two Yb@C₇₂ isomers have also been simulated theoretically to assist future experiments.