The electronic charge of Cu sites was investigated by Bader charge analysis. Charge on Cu atom is calculated by the difference between the valence electron number (NValence) of Cu and the calculated Bader charges of Cu, as follows:
Deficiency of electron on surface Cu atoms in thiolated Cu are characterized by positive charges varying from +0.05 e to +0.11 e, while negative charge of −0.02 e on pristine Cu was observed. The Bader charge analysis well explains the observed stronger CO bond to thiolated Cu due to the formation of electron deficient copper upon thiolation.
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