Table 2. Parameters Describing the Adsorption of the CO Molecule on Substrate-Supported Silver Nanoclustersa.
| total
charge on CO, e– |
total
charge on Agn, e– |
|||||
|---|---|---|---|---|---|---|
| structure | Ag–C bond length, Å | C–O bond length, Å | Hirshfeld | Voronoi | Hirshfeld | Voronoi |
| CO–Ag1/MEG | 2.071 | 1.149 | 0.033 | 0.013 | 0.326 (0.297) | 0.372 (0.319) |
| CO–Ag3/MEG | 2.156 | 1.151 | –0.003 | –0.016 | 0.380 (0.373) | 0.422 (0.405) |
| CO–Ag7/MEG | 2.224 | 1.152 | –0.023 | –0.054 | 0.348 (0.341) | 0.424 (0.387) |
a
The total charge on Agn clusters before CO adsorption is shown in parentheses.