Table 3. Adsorption Energies and Structural Parameters of Thiophene Adsorbed on Stoichiometric (S0) FeS (001), (011), and (111) Surfacesa.
| surface | FeS(001) | FeS(011) | FeS(111) |
|---|---|---|---|
| configuration | flat | η3(2C, S) | η3(2C, S) |
| Eads (eV) | –0.38 (−0.26) | –1.34 (−1.21) | –1.93 (−1.80) |
| ∑q (e–) | 0.00 | 0.45 | 0.57 |
| d(C1–C2) (Å) | 1.376 | 1.422 | 1.367 |
| d(C2–C3) (Å) | 1.423 | 1.443 | 1.427 |
| d(C3–C4) (Å) | 1.375 | 1.359 | 1.433 |
| d(C1–S) (Å) | 1.718 | 1.807 | 1.810 |
| d(C4–S) (Å) | 1.718 | 1.422 | 1.782 |
| d(S–Fe) (Å) | – | 2.331 | 2.448 |
| d(C–Fe) (Å) | – | 2.133 | 2.282 |
| d(SThio–Ssurf) (Å) | 3.487 | 3.237 | 3.255 |
| d(C–Ssurf) (Å) | 3.290 | 2.995 | 3.158 |
| d(H–Ssurf) (Å) | 3.359 | 3.095 | 2.731 |
a
The PBE Eads are shown in parentheses.