Table 3.
Global descriptors from Conceptual DFT, including HOMO, LUMO, chemical potential μ, chemical hardness η, and electrophilicity index ω for the systems studied in this work.
| Ng2 | Fullerene | HOMO | LUMO | μ | η | ω |
|---|---|---|---|---|---|---|
| C50 | −0.263 | −0.150 | −0.206 | 0.114 | 0.375 | |
| He2 | C50 | −0.251 | −0.135 | −0.193 | 0.115 | 0.324 |
| Ne2 | C50 | −0.252 | −0.136 | −0.194 | 0.116 | 0.324 |
| Ar2 | C50 | −0.256 | −0.140 | −0.198 | 0.116 | 0.337 |
| C60 | −0.280 | −0.114 | −0.197 | 0.166 | 0.234 | |
| He2 | C60 | −0.266 | −0.100 | −0.183 | 0.166 | 0.201 |
| Ne2 | C60 | −0.265 | −0.101 | −0.183 | 0.165 | 0.203 |
| Ar2 | C60 | −0.263 | −0.105 | −0.184 | 0.158 | 0.215 |
| C70 | −0.275 | −0.116 | −0.195 | 0.158 | 0.241 | |
| He2 | C70 | −0.261 | −0.102 | −0.182 | 0.159 | 0.207 |
| Ne2 | C70 | −0.261 | −0.102 | −0.182 | 0.159 | 0.207 |
| Ar2 | C70 | −0.262 | −0.104 | −0.183 | 0.159 | 0.211 |
Atomic units.