Interaction between Li+ and C60 molecules

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Data

1995-05-30

Autores

Santos, J. D.
Bulhões, L. O S
Longo, Elson [UNESP]
Varela, José Arana [UNESP]

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MNDO 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.

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Journal of Molecular Structure: THEOCHEM, v. 335, n. 1-3, p. 149-152, 1995.