Research Article
Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms
Table 3
The formation energies of N-substituted (NS), pyridine-like and porphyrine-like doped SWCNTs.
| | System | (eV) |
| (10, 0) | NS1 | 3.12 | NS2 | 2.75 | NS3 | 2.30 | NS4 | 2.30 | NS5 | 1.84 | NS6 | 2.12 | NS7 | 2.15 | Substitution, C119N1 | 0.93 | Substitution, C118N2 | 1.93 | Pyridine-like, C116N3 | 3.16 | Pyridine-like, C112N6 | 6.36 | Porphyrine-like, C114N4 | 3.20 | Porphyrine-like, C108N8 | 6.11 |
| (5, 5) | Substitution, C99N1 | 0.97 | Substitution, C98N2 | 1.99 | Pyridine-like, C96N3 | 2.96 | Pyridine-like, C92N6 | 5.89 |
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