Endohedrally hydrogen doped C58H4 vesicles—a theoretical study

Endohedrally, various numbers (1–5) of hydrogen molecules doped C58H4 nanovesicles are considered for semiempirical molecular orbital treatment at the level of AM1(RHF) method as well as molecular mechanics calculations (MM+) to investigate the possible usage of these, yet nonexistent, structures as hydrogen storage media.