Ab initio and lattice dynamics studies of the vibrational and geometrical properties of the molecular complex of hydroquinone and C60

The 3:1 complex of beta-hydroquinone (HQ(beta)) and C-60 has been studied by ab initio and lattice dynamics calculations. The geometry of C-60 in a cage has been calculated within the Hartree-Fock scheme and the charge-transfer and guest-host interactions have been investigated. The equilibrium geometry of C-60 in the cage is similar to the geometry of the isolated C-60 and no charge transfer occurs, in agreement with previous experimental data. Our study of this C-60 clathrate complex revealed that the stability and dynamical behavior of the host structure are strongly dependent on the guest molecules and hence on guest-host interactions. (C) 1999 Elsevier Science B.V. All rights reserved.