Fourier-synthesis approach for static charge-density reconstruction from theoretical structure factors of CaB6

Bergner, C.; Grin, Y.; Wagner, F.R.

doi:10.1107/S2053273323002644

Acta Crystallographica Section A
Acta Crystallographica
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Figure 18
Resolution-dependent all-ED Laplacian distributions $[{\nabla ^2}{S_{n,{\rm{tot}}}}({\bf{r}} )]$ from all-ED Laplacian synthesis for CaB₆ using weighting function Lan1D(2.75). The molecular graphs with b.c.p.'s (green), r.c.p.'s (blue) and c.c.p.'s (black) are shown for each resolution; isolines are drawn at intervals of 0.05 e⁻ bohr⁻⁵.

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ISSN: 2053-2733

Volume 79| Part 3| May 2023| Pages 246-272

https://doi.org/10.1107/S2053273323002644

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