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We present large-scale density-functional theory (DFT) calculations andtemperature programmed desorption measurements to characterize the structural,energetic and vibrational properties of the functionalized molecular switch3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) adsorbed at Au(111). Particularemphasis is placed on exploring the accuracy of the semi-empirical dispersioncorrection approach to semi-local DFT (DFT-D) in accounting for the substantialvan der Waals component in the surface chemical bond. In line with previousfindings for benzene and pure azobenzene at coinage metal surfaces, DFT-Dsignificantly overbinds the molecule, but seems to yield an accurate adsorptiongeometry as far as can be judged from the experimental data. Comparing thetrans adsorption geometry of TBA and azobenzene at Au(111) reveals a remarkableinsensitivity of the structural and vibrational properties of the -N=N- moiety.This questions the established view of the role of the bulky tert-butyl-spacergroups for the switching of TBA in terms of a mere geometric decoupling of thephotochemically active diazo-bridge from the gold substrate.

Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): Characterizing the role of spacer groups