Research Article
The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study
Table 1
Energies for the different rhombuses nanoislands in hartree.
| | Nanoisland | | STO-3G | | RHF | CASCI | NEVPT2 |
| | R_2 | 1 | | −604.492371 | −604.492371 | | 3 | | - | - | | 5 | | - | - | | 7 | | - | - |
| | R_3 | 1 | | −1129.412242 | −1129.412242 | | 3 | | - | - | | 5 | | - | - | | 7 | | - | - |
| | R_4 | 1 | | - | - | | 3 | | −1086.169338 | −1806.692893 | | 5 | | - | - | | 7 | | - | - |
| | R_5 | 1 | | - | - | | 3 | | - | - | | 5 | | −2631.636548 | −2632.364355 | | 7 | | - | - |
| | R_6 | 1 | | - | - | | 3 | | - | - | | 5 | | −3606.799616 | −3607.816129 | | 7 | | - | - | | 9 | | - | - |
| | R_7 | 1 | | - | - | | 3 | | - | - | | 5 | | - | - | | 7 | | −4731.635391 | −4732.979195 | | 9 | | - | - |
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