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. 2018 Nov 9;9:4716. doi: 10.1038/s41467-018-06980-x

Table 1.

Topological properties of the bond critical points (rb)

Bond d (Å) ρ(rb) (e Å−3) ∇2ρ(rb) (e Å−5) G (a.u.) V (a.u.) H (a.u.) |V|/G G/ρ (a.u.)
Mg3Sb2
  Interlayer Mg1–Sb 3.120 0.110 0.649 0.0075 −0.0082 −0.0008 1.101 0.460
  Tilted Mg2–Sb 2.849 0.170 1.267 0.0150 −0.0168 −0.0018 1.122 0.595
  Vertical Mg2–Sb 2.959 0.154 0.997 0.0122 −0.0140 −0.0018 1.150 0.533
CaZn2Sb2
  Interlayer Ca–Sb 3.230 0.122 0.831 0.0093 −0.0100 −0.0007 1.074 0.516
  Tilted Zn–Sb 2.719 0.313 0.734 0.0223 −0.0370 −0.0147 1.659 0.480
  Vertical Zn–Sb 2.820 0.259 0.738 0.0177 −0.0277 −0.0100 1.567 0.460
SnS2
  Interlayer S–S 3.609 0.051 0.485 0.0042 −0.0034 0.0008 0.801 0.553
  Sn–S 2.592 0.424 1.512 0.0390 −0.0624 −0.0233 1.598 0.620

Note: d is the bond length. ρ(rb) and ∇2ρ(rb) are the charge density and its Laplacian at the BCP, respectively. G and V denote the kinetic and potential energy density at the BCP, respectively. H is the total energy density (H = G + V). G, V, H, and G/ρ are in a.u.