Santos, J. D.Bulhões, L. O SLongo, Elson [UNESP]Varela, José Arana [UNESP]2014-05-272014-05-271995-05-30Journal of Molecular Structure: THEOCHEM, v. 335, n. 1-3, p. 149-152, 1995.0166-1280http://hdl.handle.net/11449/64612MNDO calculations with complete geometry optimization were used to calculate the interaction between Li+ and C60, C- 60 and C2- 60 molecules. In order to determine the more stable configuration, Li+ was approximated to the C60 molecule or to their reduced forms from 10 Å up to the geometric center of the molecule. From the simulations we determine that Li+ remains close to the surface at 5 Å from the geometric center of the C60 molecules. © 1995.149-152engArtigo10.1016/0166-1280(94)03994-VWOS:A1995RE18700020Acesso restrito2-s2.0-0041593214