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

Ab initio calculations of the structure and dynamics of C₆₀ and C₆₀^3-

R. Jones (a), C. D. Latham (b), M. I. Heggie (b), V. J. B. Torres (c), S. Öberg (d), S. K. Estreicher (e)

(a) Department of Physics, University of Exeter, Exeter, EX4 4QL, UK

(b) Department of Computer Science, University of Exeter, Exeter, EX4 4PT, UK

(c) Departamento e Centro de Física (INIC), Universidade de Aveiro, 3800 Aveiro, Portugal

(d) Department of Mathematics, University of Luleå, Luleå, SE-97187, Sweden

(e) Department of Physics, Texas Tech University, Lubbock, TX 79409-1051, USA

(Received 17th December 1991; accepted in final form 16th March 1992)

Abstract

A local density functional cluster method is used to calculate the structure and vibrational modes of C₆₀.  We find C-C lengths in good agreement with observed values.  The effect of doping the molecule with three extra electrons is investigated and shown to result in a surprising shortening of the longer bonds.  The second derivatives of the energy are evaluated and enabled, for the first time, all the normal modes of the molecule to be found.  We find these to be in fair agreement with the available experimental results.

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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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