Table 6 Adsorption energies for all studied complexes calculated at DFT/ωB97XD/6-311 + + g(d, p)/LANL2DZ computational method.
Complex | Ecomplex | Esurface | Egas | EAds (Hartree) | EAds (eV) |
|---|---|---|---|---|---|
Ni-Cu-C60@C6H6 | − 5590.569155 | − 5358.343986 | − 232.228397 | 0.003228 | 0.0878 |
Ni-Fe-C60@C6H6 | − 5213.759953 | − 4981.477440 | − 232.228397 | − 0.05412 | − 1.4726 |
Ni-Zn-C60@C6H6 | − 5730.240291. | − 5497.904431 | − 232.228397 | − 0.10746 | − 2.9242 |
Ni-Cu-C60@CH2O | − 5472.859979 | − 5358.343986 | − 114.502013 | − 0.01398 | − 0.3804 |
Ni-Fe-C60@CH2O | − 5096.034326 | − 4981.477440 | − 114.502013 | − 0.05487 | − 1.4932 |
Ni-Zn-C60@CH20 | − 5612.469801 | − 5497.904431 | − 114.502013 | − 0.06336 | − 1.7240 |
