Table 2. Relative energies of hypothetical phosphorus structures with respect to the cohesive energy of K4 phosphorus (ΔE in eV/atom).
| srs | acs-g | bcu-f | eta | etd | etf | pbg | |
|---|---|---|---|---|---|---|---|
| ΔEa | 0.000 | 0.085 | 0.216 | 0.241 | 0.141 | 0.235 | 0.116 |
| ΔEb | 0.000 | 0.145 | 0.273 | 0.239 | 0.197 | 0.254 | 0.132 |
| pbp | pcu-g | pcu-h | ths | rhr-a | uct | uto | |
| ΔEa | 0.608 | 0.563 | 0.023 | 0.017 | 0.409 | 0.308 | 0.293 |
| ΔEb | 0.721 | 0.663 | 0.031 | 0.096 | 0.517 | 0.365 | 0.354 |
aCalculated results at the PBE level.
bCalculated results at the GGA-D2 level.