AM1 treatment of (Be plus nH(2)) @C-70 systems

作者：Turker L^*

来源：Journal of Molecular Structure (Theochem), 2004, 668(2-3): 225-228.

DOI：10.1016/j.theochem.2003.10.063

• C-70
• endohedral doping
• endohedral substitution
• be
• fullerenes
• hydrogen

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.

• 出版日期2004-1-23