Calculated binding energies for a single alkali-metal atom adsorbed on the pristine CNT and three types of N-doped CNTs, both on the outer and inner surfacesa.
| Li | K | |||
|---|---|---|---|---|
| E b,out | E b,in | E b,out | E b,in | |
| (8,0) | ||||
| Pristine | 1.60 | 1.69 | 1.51 | 1.79 |
| NQ | 1.47 | 1.58 | 1.33 | 1.62 |
| N6 | 4.88 | 3.59 | 3.44 | 2.57 |
| N5 | 5.02 | b | 3.75 | 2.70 |
| (10,0) | ||||
| Pristine | 1.34 | 1.38 | 1.26 | 1.72 |
| NQ | 1.23 | 1.09 | 1.15 | 1.62 |
| N6 | 4.96 | 3.77 | 3.47 | 2.76 |
| N5 | 5.01 | 3.71 | 3.73 | 2.81 |
| (12,0) | ||||
| Pristine | 1.52 | 1.56 | 1.46 | 1.71 |
| NQ | 1.06 | 1.00 | 1.08 | 1.45 |
| N6 | 4.80 | 3.70 | 3.29 | 2.61 |
| N5 | 4.79 | 3.60 | 3.49 | 2.63 |
a
Energies are given in eV.
b
No stable adsorption configuration was found.