Table 1.
The initial energy values of stanene two center integral parameters taken from Vogl et al.8 and the parameter fitted in our calculation.
| Parameter | Vogl et al. | NNTB | 2NTB | 3NTB |
|---|---|---|---|---|
| Δpz | — | −0.946 | — | — |
| ε s | −5.6700 | −6.4042 | −5.2441 | −5.1576 |
| ε p | 1.3300 | 1.7747 | 0.5675 | 0.4728 |
| (ssσ) | −1.4175 | −1.2154 | −1.2487 | −1.2531 |
| (spσ) | 1.9536 | 1.9539 | 1.8252 | 1.8809 |
| (ppσ) | 2.3725 | 2.3851 | 1.8018 | 1.5222 |
| (ppπ) | −0.6875 | −0.6769 | −0.7443 | −0.7384 |
| (ssσ 2) | — | — | −0.0374 | −0.0496 |
| (spσ 2) | — | — | −0.0626 | −0.0358 |
| (ppσ 2) | — | — | 0.1575 | 0.1020 |
| (ppπ 2) | — | — | −0.0555 | −0.0236 |
| (ssσ 3) | — | — | — | 0.0537 |
| (spσ 3) | — | — | — | 0.0507 |
| (ppσ 3) | — | — | — | 0.1341 |
| (ppπ 3) | — | — | — | −0.0010 |
All the energy values are in eV.