Endohedrally hydrogen doped C58H4 vesicles - a theoretical study

Turker L.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol.26, no.8, pp.843-847, 2001 (SCI-Expanded) identifier identifier


Endohedrally, various numbers (1-5) of hydrogen molecules doped C58H4 nanovesicles are considered for semiempirical molecular orbital treatment at the level of AMI(RHF) method as well as molecular mechanics calculations (MM+) to investigate the possible usage of these, yet nonexistent, structures as hydrogen storage media. (C) 2001 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.