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- W2094004669 startingPage "17084" @default.
- W2094004669 abstract "Compton profile measurements on ${mathrm{K}}_{n}{mathrm{C}}_{60}$ $(n=3$ and 4), ${mathrm{CsRb}}_{2}{mathrm{C}}_{60},$ ${mathrm{Rb}}_{4}{mathrm{C}}_{60},$ and ${mathrm{C}}_{60}$ powders have been carried out using inelastically scattered photons. We compare the experimental Compton profile difference (CPD) of ${mathrm{K}}_{n}{mathrm{C}}_{60}$ $(n=3,4)$ and that of ${mathrm{C}}_{60}$ with the corresponding calculated results, obtained from ab initio self-consistent field calculations of the energy band structure. This permits us to isolate the contribution of the distortion of the ${mathrm{C}}_{60}$ orbitals for each compound and to compare them, as a function of alkali intercalation. For all the samples we have obtained an overall agreement between theory and experiment. Nevertheless, in the case of ${mathrm{K}}_{4}{mathrm{C}}_{60},$ the comparison between the calculated and measured CPD's widths is not satisfactory. The calculated width is larger than the experimental results. Furthermore, similar measurements performed on heavy ions intercalated compounds $({mathrm{Rb}}_{4}{mathrm{C}}_{60}$ and ${mathrm{Rb}}_{2}{mathrm{CsC}}_{60})$ show clearly that CPD depends on the number of ions and not on their nature. We put forward two possible hypotheses in order to explain the mismatch between theoretical and experimental CPD's of ${mathrm{K}}_{4}{mathrm{C}}_{60}:$ (1) The orientations of ${mathrm{C}}_{60}$ molecules in these compounds vary with n and they are not taken in account by calculations. (2) Jahn-Teller effect for the negatively charged ${mathrm{C}}_{60}$ molecule in the solid." @default.
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- W2094004669 date "1999-12-15" @default.
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- W2094004669 title "Experimental and theoretical study of electron momentum density ofAnC60(n=3,4)and comparison to pristineC60" @default.
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- W2094004669 doi "https://doi.org/10.1103/physrevb.60.17084" @default.
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