Theoretical aspects of Si-60 structure having endohedral beryllium species, Be and Be+2

Endohedrally Be and Be+2 doped Si-60 structures, Be@Si-60 and Be+2C@Si-60 a re considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The highly endothermic but stable structure s are expected as the result of the calculations. Some donor-acceptor type electronic interaction between the dopants, Be and Be+2, and Si-60 cage occ urs, causing some geometry distortions leading to high dipole moments as we ll as affecting the molecular orbitals (C) 2001 Elsevier Science B.V. All r ights reserved.