Research Article
The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study
Table 6
Energy differences (
) for the different rhombuses nanoislands in kcal/mol.
| | Nanoisland | | RHF |
| | R_2 | 1 | 0.0000 | | 3 | 93.6608 | | 5 | 226.1850 | | 7 | 356.6845 |
| | R_3 | 1 | 0.0000 | | 5 | 67.9104 | | 3 | 107.1534 | | 7 | 185.9031 |
| | R_4 | 3 | 0.0000 | | 1 | 36.6372 | | 5 | 68.6786 | | 7 | 165.0723 |
| | R_5 | 5 | 0.0000 | | 3 | 65.6486 | | 7 | 88.4140 | | 1 | 111.2162 |
| | R_6 | 5 | 0.0000 | | 7 | 62.1631 | | 3 | 115.6605 | | 9 | 128.1771 | | 1 | 129.1733 |
| | R_7 | 7 | 0.0000 | | 9 | 74.2524 | | 5 | 90.3960 | | 3 | 164.2864 | | 1 | 195.6033 |
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