JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.681, pp.21-25, 2004 (Journal Indexed in SCI)
Article / Article
Title of Journal :
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
C56, hydrogen, hydrogen storage, endohedral doping, AM 1 calculations, ATOMIC PHYSICOCHEMICAL PARAMETERS, DIRECTED QUANTITATIVE STRUCTURE, ADSORPTION STORAGE, CARBON NANOTUBES, AM1, NANOFIBERS, PRESSURE
Endohedrally hydrogen doped C-56 systems (nH(2)@C-60, obtained from C-60 structure) have been theoretically investigated at the level of AM 1 (UHF) type quantum chemical treatment. The calculations have indicated that the all structures are stable but endothermic in nature. Also some geometrical and physicochemical properties have been reported. (C) 2004 Elsevier B.V. All rights reserved.