Effect of heteroatom doping on the hydrogenation of volleyballene

In this study, the heteroatom doping of volleyballene with N and P atoms and the hydrogenation of their related structures is addressed, with an emphasis on the displayed bonding, adsorption energies, and vibrational properties. It is determined that the doping with 12 phosphorus atoms ([Sc20C48P12](-1)] produces a tetrahedral-like (T point group) structure. Conversely, the presence of 12 nitrogen atoms results in a structure (C-2H-Sc20C48N12) maintaining the parent volleyballene framework. The N-doping structure displays a calculated hydrogen adsorption energy of -0.20 eV/H (Sc20C48N12H24), and it increases to -0.50 eV/H in the case of the structure doped with P atoms ([Sc20C48P12H36](-1)). The predicted four new structures are attested as true minima by their IR and Raman spectra. Finally, the assignment of their IR/Raman signals is carried out in order to facilitate their experimental detection.