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- W2078302057 abstract "Relative concentrations of four isomers of Ca@C72 (one species with isolated pentagons, two isomers with a pentagon-pentagon junction, one structure with a heptagon) are computed using the Gibbs energy in a broad temperature interval. It is shown that both isomers with pentagon-pentagon junction are relatively close in concentrations at higher temperatures while the structure with isolated pentagons comes as a minor isomer (though it is the highest in potential energy) and the structure with heptagon is always negligible." @default.
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- W2078302057 date "2003-05-01" @default.
- W2078302057 modified "2023-10-16" @default.
- W2078302057 title "@ IPR and non-IPR structures: computed temperature development of their relative concentrations" @default.
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- W2078302057 doi "https://doi.org/10.1016/s0009-2614(03)00519-0" @default.
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