Philosophical Magazine Letters, 65(6), 291-298 (1992)

Introduction

The discovery (Hebbard et al. 1991) of superconductivity in alkali-metal doped C₆₀ has created intense interest in the structure of the molecule and its vibratory modes.

We calculate these using an ab initio local density functional pseudopotential method (Jones and Sayyash 1986; Jones 1988, 1989) with a Gaussian basis set of s- and p- orbitals.  The pseudopotential is taken from the work of Bachelet, Hamann and Schlüter (1982) and obviates the need to describe the C 1s- orbital.  The exchange and correlation potentials of Ceperley and Alder (1980) are utilised.  The Hartree and exchange-correlation energies are evaluated by performing an intermediate fit to the charge density also using Gaussian functions.

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Contents

[Abstract] [Introduction] [Method] [Vibrational modes] [Conclusions] [Acknowledgements] [References] [Table 1] [Table 2] [Table 3] [Table 4] [Figure 1] [Figure 2]

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