Table 1. Magnetic Moment (μ) and Formation Energy (ΔEf) of Blatter-pyr upon Adsorption of Characteristic Elements (H, H+, Ar, N, O) and Molecules (H2, N2, O2, OH, H2O, NH2) Present in Air in Standard Conditions as a Function of the Adsorption Sites (Si)a.
| Blatter-pyr | |||
|---|---|---|---|
| ★/◆ | site | μ (Bohr mag) | ΔEf (eV) |
| H | S1 | 0.00 | –0.80 |
| S2 | 0.00 | –0.29 | |
| H+ | S1 | 1.00 | |
| S2 | 1.00 | ||
| Ar | S1 | 1.00 | 0.00 |
| S2 | 1.00 | 0.00 | |
| N | S1 | 0.00 | +2.59 |
| S2 | 0.00 | +1.62 | |
| O | S1 | 1.00 | –0.20 |
| S2 | 1.00 | –0.19 | |
| C7 | 1.00 | +0.15 | |
| H2 | S1 | 1.00 | 0.00 |
| S2 | 1.00 | 0.00 | |
| N2 | S1 | 1.00 | 0.00 |
| S2 | 1.00 | 0.00 | |
| O2 | S1 | 1.00 | 0.00 |
| S2 | 1.00 | 0.00 | |
| OH | S1 | 0.00 | +1.75 |
| S2 | 0.00 | +1.57 | |
| H2O | S1 | 1.00 | –0.37 |
| S2 | 1.00 | –0.33 | |
| NH2 | S1 | 0.00 | –1.40 |
| S2 | 0.00 | –1.38 | |