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. 2023 Jun 5;3(6):1634–1641. doi: 10.1021/jacsau.3c00090

Figure 4.

Figure 4

Calculated properties of cP8-NaCl3 and hP18-Na4Cl5 at 50 GPa. (a) Electron localization function (ELF) calculated in the (001) plane for cP8-NaCl3 and (b) in the (110) plane for hP18-Na4Cl5. The isosurface value is set as 0.3. Na and Cl atoms are shown in red and blue colors, respectively. Calculated TDOS and PDOS curves for (c) cP8-NaCl3 and (d) hP18-Na4Cl5 along with the −pCOHP and −ICOHP for the Cl–Cl bond in the linear [Cl]∞n– chains. The vertical dashed line indicates the Fermi energy. The insets in panels (c) and (d) show the partial charge density distributions around the Fermi level (−1 eV < E – EF < 0 eV), which indicate the occupation of σ3p* antibonding orbitals in cP8-NaCl3 (σ3py*) and hP18-Na4Cl5 (σ3pz*).