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• W2058604844 abstract "The results of ab initio electronic structure calculations on the C60 cage and its endohedral (‘‘inside-the-cage’’) complexes with F−, Ne, Na+, Mg2+, and Al3+ are presented. Placing the ions at the center of the cage results in a net stabilization and screening of the charges. The ionic guests either decrease (F−) or increase (Na+, Mg2+, and Al3+ ) the cage radii. The complexes with the ions at the cage center are local maxima with respect to the displacement of the guests. The C60⋅Ne complex, which is destabilized by ca. 0.4 kcal/mol relative to the separated components, is an energy minimum. In the C60⋅Na+ complex, the energy minimum (which lies only 0.8 kcal/mol below the maximum) corresponds to the Na atom displaced by 0.66 Å from the cage center. The calculated properties of the endohedral complexes are easily rationalized with a model involving a double-layer polarizable C60 cage affected by the electrostatic potential produced by the enclosed guests." @default.
• W2058604844 created "2016-06-24" @default.
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• W2058604844 date "1991-03-01" @default.
• W2058604844 modified "2023-09-24" @default.
• W2058604844 title "Endohedral complexes: Atoms and ions inside the C₆₀ cage" @default.
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• W2058604844 doi "https://doi.org/10.1063/1.459744" @default.
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