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Figure 4
Values at the NNM of (a) the integrated charge, Q, in Bader's basin, and the ELF; (b) ρ(r) and [\nabla] 2ρ(r) (gradient and Laplacian of the electron density) at the NNM; and (c) local total energy, H(r), and ratio between the modulus of the local potential energy and the local kinetic energy |V(r)|/G(r). The structure of Ca-sc is shown as an inset in (a), with the NNM critical point (in green) at the center of the Ca8 cube.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 81| Part 2| April 2025| Pages 256-265
https://doi.org/10.1107/S2052520625001647
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