Table 2. Adsorption Energies and Structural Parameters of Thiophene Adsorbed on Nonstoichiometric (S+n) FeS (001), (011), and (111)a.
| surface | (001)+9S | (011)+6S | (111)+6S |
|---|---|---|---|
| configuration | physisorbed | physisorbed | physisorbed |
| Eads (eV) | –0.32 (−0.21) | –0.39 (−0.27) | –0.43 (−0.32) |
| ∑q (e–) | 0.00 | 0.00 | 0.00 |
| d(C1–C2) (Å) | 1.376 | 1.375 | 1.377 |
| d(C2–C3) (Å) | 1.425 | 1.424 | 1.421 |
| d(C3–C4) (Å) | 1.375 | 1.375 | 1.380 |
| d(C1–S) (Å) | 1.719 | 1.719 | 1.720 |
| d(C4–S) (Å) | 1.719 | 1.719 | 1.717 |
| d(SThio–Ssurf) (Å) | 3.619 | 3.576 | 3.362 |
| d(C–Ssurf) (Å) | 3.157 | 3.291 | 3.075 |
| d(H–Ssurf) (Å) | 3.281 | 3.279 | 3.461 |
a
The PBE Eads are shown in parentheses.