JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.668, pp.225-228, 2004 (SCI-Expanded)
Article / Article
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Science Citation Index Expanded (SCI-EXPANDED), Scopus
C-70, endohedral doping, endohedral substitution, be, fullerenes, hydrogen, HYDROGEN STORAGE, ADSORPTION STORAGE, CARBON, PRESSURE
Middle East Technical University Affiliated:
AM1 type semiempirical quantum chemical calculations at the level of restricted Hartree-Fock approach have been performed on endohedrally Be and various numbers of hydrogen doped C-70 system. The results indicate that (Be + nH(2))@C-70 (0 less than or equal to n less than or equal to 10) structures are stable and highly endothermic in nature. Moreover, interactions between the endohedral substituents and the cage are weak. (C) 2004 Elsevier B.V. All rights reserved.