Table 2 DFT-calculated total energies (per supercell) of various optimized configurations of h-BN/Au0.5ML/Rh(111) relative to the energy minimum (denoted by zero energy) among the considered set
From: Enhancing the dipole ring of hexagonal boron nitride nanomesh by surface alloying
Configuration shown in Supplementary Fig. 2, and description of the top metal layer | Relative total energy (eV) | Corrugation of the h-BN layer (pm) |
|---|---|---|
Suppl. Fig. 2a: Circular Rh below h-BN pore | 0.000 | 206 |
Suppl. Fig. 2b: Circular Rh below h-BN pore, 1 Rh replaced by 1 Au in the middle of Rh | 0.910 | 206 |
Suppl. Fig. 2c: Au-Rh stripe (phase-separated) | 2.117 | 202 |
Suppl. Fig. 2d: Rh-Au stripe (phase-separated) | 2.166 | 195 |
Suppl. Fig. 2e: Circular Au below h-BN wire maximum, 1 Au replaced by 1 Rh in the middle of Au | 4.481 | 98 |
Suppl. Fig. 2f: Circular Au below h-BN wire 2nd max., 1 Au replaced by 1 Rh in the middle of Au | 4.519 | 184 |
Suppl. Fig. 2g: Circular Rh below h-BN wire 2nd max., 1 Rh replaced by 1 Au in the middle of Rh | 8.841 | 75 |
Suppl. Fig. 2h: Circular Rh below h-BN wire maximum, 1 Rh replaced by 1 Au in the middle of Rh | 9.216 | 59 |
Suppl. Fig. 2i: Circular Au below h-BN pore, 1 Au replaced by 1 Rh in the middle of Au | 9.447 | 59 |
Suppl. Fig. 2j: (2 × 1) Rh-Au atomic rows (ordered surface alloy37,38) | 17.758 | 47 |
Suppl. Fig. 2k: (2 × 1) Au-Rh atomic rows (ordered surface alloy37,38) | 17.802 | 47 |
