Research Article
Effect of Coverage on Adsorptions of CO on Ni(110) Surface
Table 1
Total energy, absorption energy, and vibration frequency of five absorption configures at different CO coverages.
| | CO coverage | Absorption position | Total energy (eV) | Absorption energy (eV) | Vibration frequency (cm-1) |
| | 1/3 | Short bridge-1 site | -329.822 | -2.097 | 1850.52 | | Atop site | -329.653 | -1.912 | 1998.08 | | Long bridge site | -329.507 | -1.907 | 1574.88 | | Hollowed site | -329.323 | -1.357 | 1673.65 | | Short bridge-2 site | -329.730 | -1.000 | 1637.71 |
| | 1/2 | Short bridge-1 site | -257.9953 | -2.1067 | 1869.57 | | Short bridge-2 site | -257.9878 | -2.1029 | 1902.46 | | Short bridge-3 site | -257.9466 | -2.0823 | 1899.64 | | Top-bridged site | -257.8305 | -2.0242 | 2024.14 | | Atop-1 site | -257.6782 | -1.9481 | 2037.50 | | Atop-2 site | -257.6690 | -1.9435 | 2008.17 |
| | 1 | Short bridge site | -291.7358 | -2.0761 | 1962.27 | | Top site | -290.3816 | -1.7385 | 2081.37 |
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