Table 2. Optimized P–I and I–I distances (Å) and the BE binding energies (eV) for the selected series of Ppyramidal·I2 adducts analogous to those in Table 1. For simplicity, the uniquely examined Pn adduct contained one I2 molecule for any 16 P atoms at the surface.
Pdonor | Ppyramidal·I2 |
||
P–I | I–I | BE | |
(CH3)3P | 2.78 | 3.07 | –0.98 |
P3P | 2.86 | 3.03 | –0.65 |
Pn | 3.17 | 2.94 | –0.18 |
P4 | 3.19 | 2.92 | –0.13 |