Calculation of the stability of higher C60 anions in alkali-doped crystals

M. M. Mestechkin; G. E. Whyman

doi:10.1016/0166-1280(93)87137-3

Calculation of the stability of higher C₆₀ anions in alkali-doped crystals

M. M. Mestechkin, G. E. Whyman

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Abstract

The energy of icosahedral C₆₀^x- anions are calculated for 1 ≤ x ≤ 10 by means of the Roothaan open shell theory modified to take account of the icosahedral point group symmetry. The volume π electron approximation is used. It is shown that the energies of C₆₀^x- can be fitted by a quadratic dependence on x similar to that used for atomic ions. The influence of the crystalline field on C₆₀^x- in the alkali-doped crystals is estimated analytically by evaluation of the Madelung constants. As a whole the obtained data on the relative stability of the various crystalline phases correspond well to the results obtained by Fleming et al. (Nature, 352 (1991) 701).

Original language	English
Pages (from-to)	269-275
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	283
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(93)87137-3
State	Published - Jul 1993
Externally published	Yes

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10.1016/0166-1280(93)87137-3

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abstract = "The energy of icosahedral C60x- anions are calculated for 1 ≤ x ≤ 10 by means of the Roothaan open shell theory modified to take account of the icosahedral point group symmetry. The volume π electron approximation is used. It is shown that the energies of C60x- can be fitted by a quadratic dependence on x similar to that used for atomic ions. The influence of the crystalline field on C60x- in the alkali-doped crystals is estimated analytically by evaluation of the Madelung constants. As a whole the obtained data on the relative stability of the various crystalline phases correspond well to the results obtained by Fleming et al. (Nature, 352 (1991) 701).",

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AU - Whyman, G. E.

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N2 - The energy of icosahedral C60x- anions are calculated for 1 ≤ x ≤ 10 by means of the Roothaan open shell theory modified to take account of the icosahedral point group symmetry. The volume π electron approximation is used. It is shown that the energies of C60x- can be fitted by a quadratic dependence on x similar to that used for atomic ions. The influence of the crystalline field on C60x- in the alkali-doped crystals is estimated analytically by evaluation of the Madelung constants. As a whole the obtained data on the relative stability of the various crystalline phases correspond well to the results obtained by Fleming et al. (Nature, 352 (1991) 701).

AB - The energy of icosahedral C60x- anions are calculated for 1 ≤ x ≤ 10 by means of the Roothaan open shell theory modified to take account of the icosahedral point group symmetry. The volume π electron approximation is used. It is shown that the energies of C60x- can be fitted by a quadratic dependence on x similar to that used for atomic ions. The influence of the crystalline field on C60x- in the alkali-doped crystals is estimated analytically by evaluation of the Madelung constants. As a whole the obtained data on the relative stability of the various crystalline phases correspond well to the results obtained by Fleming et al. (Nature, 352 (1991) 701).

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Calculation of the stability of higher C₆₀ anions in alkali-doped crystals

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