Endohedrally hydrogen doped C_58H_4 vesicles-a theoretical study

摘要

Endohedrally, various numbers (-5) of hydrogen molecules doped C_58H_4 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.