Table 5. Adsorption Energy in Vacuum (ΔEadsfull) and Compared to That in Water (ΔEads) in eV, Coverage Density σ, Number of Molecules, and Number of Ti Adsorption Sites Occupied for the Different Linker mPEG Molecules in the Full Coverage Regimea.
| linker | σ (molecules/nm2) | no. of molecules | no. of occupied sites | ΔEadsfull | ΔEadsfull – comp |
|---|---|---|---|---|---|
| –OH | 3.423 | 76 | 76 | –1.63 | –0.45 |
| –COOH | 2.883 | 64 | 82 (74) | –2.28 | –0.68 |
| –PO(OH)2 | 2.52 | 56 | 82 (78) | –2.44 | –0.84 |
a
Data reported in parentheses refer to values obtained considering the water competition if they differ from those in vacuum.