Table 2. Relative Energies (eV) between the Five Configurations Studied of the Dopants and Heteroatom Bond Distances (Å) at the M06-L/6-31G* and VDW-DF/DZP Levels of Theory.
| ortho M06-L | meta M06-L | para M06-L | para VDW-DF | same latt M06-L | diff latt M06-L | XY distance (Å)a M06-L | |
|---|---|---|---|---|---|---|---|
| AlB | 0.0 | 0.57 | 0.10 | –0.20 | 0.76 | 0.80 | 2.16 |
| AlN | 0.0 | 1.82 | 1.90 | 1.70 | 2.19 | 2.18 | 1.81 |
| AlO | 0.0 | 3.97 | 3.69 | 3.48 | 4.55 | 4.65 | 1.97 |
| SiB | 0.47 | 0.22 | 0.0 | –0.60 | 0.19 | 0.26 | 1.88 |
| SiN | 0.0 | 1.34 | 1.34 | 1.19 | 1.59 | 1.54 | 1.80 |
| SiO | 0.0 | 3.57 | 2.91 | 2.76 | 3.76 | 3.64 | 2.02 |
| PB | 0.0 | 0.35 | 0.04 | –0.05 | 0.60 | 0.67 | 1.80 |
| PN | 0.0 | 1.01 | 0.70 | 0.61 | 1.09 | 1.00 | 1.78 |
| PO | 0.0 | 3.13 | 2.71 | 2.51 | 3.27 | 3.17 | 2.48 |
| SB | 0.0 | 0.86 | 0.82 | 0.67 | 1.25 | 1.34 | 1.82 |
| SN | 0.0 | 1.56 | 1.32 | 1.18 | 1.46 | 1.43 | 2.58 |
| SO | 0.0 | 5.20 | 5.64 | 5.28 | 5.17 | 5.41 | 2.59 |
a
XY distance corresponds to the 2p and 3p dopants in an ortho arrangement (case a)).