Table 1. The optimized structures for the CB-O2 systems and their geometry parameters in solution phase.
| Compound | a + O2 | b + O2 | c + O2 | d + O2 |
|---|---|---|---|---|
| aEg(eV) | 1.726 | 1.584 | 1.556 | 0.770 |
| bDO-O(Å) | 1.217 | 1.241 | 1.254 | 1.258 |
| ceO2(e) | −0.02 | −0.21 | −0.31 | −0.33 |
| dEad(eV) | −0.04 | −0.20 | −0.36 | −0.39 |
Note: aEg: The energy gap between HOMO and LUMO for models a, b, c and d without O2 adsorption.
bDO-O: The bond length for O2. ceO2: The charge O2 possesses.
dEad: The adsorption energy, and it is equal to Ead = E(CB-O2)−E(CB)−E(O2), in which E(CB-O2), E(CB) and E(O2) is the total energy for CB-O2 system, separated CB and separated O2 molecule.