Table 1. Relative energies, adsorption energies and optimized nearest atomic distances of Ṡ̇̇Au and –CṄ̇̇Au of four adsorption models, ‘SA1', ‘SA2', ‘SA3' and ‘SA4'.
| SA1 | SA2 | SA3 | SA4 | |
|---|---|---|---|---|
| Erel (eV) | 0.00 | 0.17 | 0.52 | 0.53 |
| Eads (eV) | 2.64 | 2.47 | 2.12 | 2.11 |
| Step edge | ||||
| Ṡ̇̇Au (Å) | 3.12 (× 2) | 2.54 | ||
| –CṄ̇̇Au (Å) | 2.18 | 2.56 | 2.31 | 2.34 |
| Terrace | ||||
| Ṡ̇̇Au (Å) | 3.34 | 3.33 | 3.61 | 3.69 |
| –CṄ̇̇Au (Å) | 3.17 | 2.36 | 2.68 | 3.14 |
The optimized distances at the step edge and on the terrace are presented, respectively. In ‘SA1', a bidentate fashion of Ṡ̇̇Au at the step edge is denoted with ‘ × 2'.