Chemical Softness in Aromatic Adsorption: Benzene, Nitrobenzene and Anisole on Pt{111}.

Abstract

We describe a method for the calculation of chemical softness at metal surfaces, demonstrating its utility in understanding the adsorption of benzene, nitrobenzene and anisole at the Pt{111} surface. Based on this method, we show that directing effects due to either of the substituent groups are mostly swamped by substrate influences, while significant variations in softness within the groups themselves are readily apparent.