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 β-hydroquinone (HQβ) and C60 has been studied by ab initio and lattice dynamics calculations. The geometry of C60 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 C60 in the cage is similar to the geometry of the isolated C60 and no charge transfer occurs, in agreement with previous experimental data. Our study of this C60 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.