Table 5 Table of energy, X@C80H20 means the particle is in the center of the cage, and X_C80H20 for the particle in the face of the cage (in units eV).
From: Predicting the new carbon nanocages, fullerynes: a DFT study
Cage + X | EX | ECage | Etotal | Eabs |
|---|---|---|---|---|
Li@C80H20 | − 203.84 | − 83,209.81 | − 83,413.63 | − 0.02 |
Li_C80H20 | − 203.84 | − 83,209.81 | − 83,413.34 | − 0.31 |
Li+@C80H20 | − 198.24 | − 83,209.81 | − 83,409.52 | 1.47 |
Li+_C80H20 | − 198.24 | − 83,209.81 | − 83,410.55 | 2.50 |
H2@C80H20 | − 31.43 | − 83,209.81 | − 83,241.24 | − 0.00 |
H2_C80H20 | − 31.43 | − 83,209.81 | − 83,241.07 | − 0.17 |
