Table 1. Smallest M-Ring Distance (dM-ring, M = Li, Na, and K); NBO Charges on Carbon (Qc), NBO Charges on Oxygen (Qo), and NBO Charges on Lithium (QLi) of the C6O6Li6 Nanocluster; NBO Charges on the Metal Dopant (QM, M = Li, Na, and K); Interaction Energies (Eint); and Vertical Ionization Energies (IEv).
| systems | dM-ring (Å) | QC (|e|) | Qo (|e|) | QLi (|e|) | QM (|e|) | Eint kcal mol–1 | IEv eV |
|---|---|---|---|---|---|---|---|
| C6O6Li6 | 0.176 | –1.122 | 0.947 | 4.39 | |||
| C6O6Li6–Li | 1.95 | 0.133 | –1.089 | 0.951 | 0.033 | –27.11 | 2.82 |
| C6O6Li6–Na | 2.46 | 0.147 | –1.099 | 0.952 | 0.007 | –19.30 | 3.03 |
| C6O6Li6–K | 2.80 | 0.154 | –1.106 | 0.951 | 0.015 | –19.46 | 2.73 |