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. 2021 Oct 1;125(40):9011–9025. doi: 10.1021/acs.jpca.1c06574

Table 7. Cumulative Electron Populations Inline graphic of Atomic Basins in Diamond and Boron Nitride (Zincblende) from Successive Inclusion of Delocalization Shells α with DI δαa.

α coordination sphere δα NelAcum
0 C 3.820
1 C–C(1) 0.914 5.648
2 C–C(2) 0.044 5.912
0 B 2.075
1 B–N(1) 0.357 2.789
2 B–B(2) 0.002 2.801
0 N 7.517
1 N–B(1) 0.357 8.231
2 N–N(2) 0.155 9.161
a

The sum rule of eq 34 approaches ⟨NelA⟩=6 as delocalization with more distant atoms is included. Boron has ⟨Nel⟩ = 2.839 electrons, and nitrogen has ⟨NelA⟩ = 9.161 electrons.