Ab initio calculations of the structure and dynamics of c60 and c3-                      60

R. Jones; C. D. Latham; M. I. Heggie; V. J.B. Torres; S. Oberg; S. K. Estreicher

doi:10.1080/09500839208206000

Ab initio calculations of the structure and dynamics of c₆₀ and c^3- ₆₀

R. Jones, C. D. Latham, M. I. Heggie, V. J.B. Torres, S. Oberg, S. K. Estreicher

Physics

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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 have 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.

Original language	English
Pages (from-to)	291-298
Number of pages	8
Journal	Philosophical Magazine Letters
Volume	65
Issue number	6
DOIs	https://doi.org/10.1080/09500839208206000
State	Published - 1992

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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 have 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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AU - Jones, R.

AU - Latham, C. D.

AU - Heggie, M. I.

AU - Torres, V. J.B.

AU - Oberg, S.

AU - Estreicher, S. K.

PY - 1992

Y1 - 1992

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AB - 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 have 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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U2 - 10.1080/09500839208206000

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M3 - Article

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JO - Philosophical Magazine Letters

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IS - 6

ER -

Ab initio calculations of the structure and dynamics of c₆₀ and c^3- ₆₀

Abstract

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