Summary of the adsorption energies of CH3CN and CH3NC on graphite surfaces (this work) and on α-quartz and crystalline water-ice surfaces (Bertin et al. 2017) determined by calculations and experiments.
|Theoretical Eads (meV)||Experimental Eads (meV)|
|CH3CN (spread)||CH3NC (spread)||CH3CN||CH3NC|
|Carbonaceous surfaces||Perfect graphite surface||275 (30)||255 (30)||440 ± 25||430 ± 25|
|Two-carbon hole defect||310 (40)||300 (40)|
|Two-carbon hole hydrogenated defect||390 (50)||350 (50)|
|Hydrogenated step defect||480 (0)||440 (0)|
|Hydroxylated surfaces||α-quartz (0001)||460||414||460 ± 30||430 ± 25|
|A-polar crystalline ice Ih||558||545||* 565 ± 25||* 540 ± 15|
Notes. The displayed experimental values are extracted from the 0.7–1 ML thick ices adsorbed on HOPG, quartz, and water-ice surfaces. Uncertainties are given as half of the adsorption energy distribution size. The theoretical values presented are obtained by averaging the adsorption energies of all relevant adsorption sites over the distribution spread. Experimental values marked with an asterisk should be considered with caution since the sublimation of the supporting water-ice layer plays an important role in the observed experimental desorption features.
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