Table 7. Cumulative
Electron Populations
of Atomic Basins in Diamond and Boron Nitride
(Zincblende) from Successive Inclusion of Delocalization Shells α
with DI δαa.
α | coordination sphere | δα | ⟨NelA⟩cum |
---|---|---|---|
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 |