DFT binding energy calculation using VASP 5.4.1, PBE-GGA, PAW, ENCUT 520 eV, D3 dispersion
Co3HHTP2 monolayer DFT model · Model
TMA molecule binding to M3HHTP2 (M = Co, Ni, Cu) monolayer models; amine-metal and methyl-oxygen modes.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CoHHTP TMA amine-metal binding energyMarked as a best value within this paper | -1.09 eV | — | — | SI Table Exact Reported | sheet Figure 4 · Source data · Figure 4 |
| CoHHTP TMA methyl-oxygen binding energy | -0.36 eV | — | — | SI Table Exact Reported | sheet Figure 4 · Source data · Figure 4 |
| CuHHTP TMA amine-metal binding energy | -0.72 eV | — | — | SI Table Exact Reported | sheet Figure 4 · Source data · Figure 4 |
| CuHHTP TMA methyl-oxygen binding energy | -0.37 eV | — | — | SI Table Exact Reported | sheet Figure 4 · Source data · Figure 4 |
| NiHHTP TMA amine-metal binding energy | -0.75 eV | — | — | SI Table Exact Reported | sheet Figure 4 · Source data · Figure 4 |
| NiHHTP TMA methyl-oxygen binding energy | -0.33 eV | — | — | SI Table Exact Reported | sheet Figure 4 · Source data · Figure 4 |