In general, fluoride ion affinity, ammonia binding energy, photoacoustic IR spectra of adsorbed species (pyridine, CO) are used to measure the Lewis acidity of a material.

But in the computer simulation method, such methods are not suitable to calculate nanoclusters Lewis acidity because of the susceptible electronic environment of the system

[if extra species placed near a nanocluster, nanoclusters change their configuration and 
form chemisorption as nanoclusters are unstable (tend to form bigger species: nucleation. 
Furthermore, it might be a global minimum (GM)].

Thus, I concluded that calculating electron affinity (EA) might be the most suitable method to calculate the Lewis acidity of nanoclusters (overall, not for each cation/active site).

What do you think about the method to calculate the Lewis acidity for the nanoclusters system? or is there a method to calculate the Lewis acidity of each atom site for the nanoclusters system?


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