Adsorption behavior of organic molecules: a study of benzotriazole on Cu(111) with spectroscopic and theoretical methods

The adsorption of organic molecules on solid substrates is important to applications in
fields such as catalysis, photovoltaics, corrosion inhibition, adhesion, and sensors. The
molecular level description of the surface-molecule interaction and of the adsorption
structures in these complex systems is crucial to understand their properties and func-
tion. Here we present the investigation of one such system, benzotriazole (BTAH) on
single crystal Cu(111) in vacuum conditions. BTAH is the most widely used corrosion
inhibitor for copper and thus a molecule of great industrial relevance. We show that
the co-application of a wide range of spectroscopic techniques with theoretical meth-
ods provides unique insight in the description of the atomistic details of the adsorbed
structures. Specifically, spectroscopic photoemission, absorption and standing wave ex-
periments combined with ab initio computational modeling allowed us to identify that
benzotriazole forms overlayers of intact BTAH when deposited at low temperature
and it dissociates into BTA and H at room temperature and above. The dissociated
molecule then forms complex structures of mixed chains and dimers of BTA bound to
copper adatoms. Our work also reveals that copper adatoms at low concentrations,
such as the theoretically predicted superstructures cannot be be resolved by means of
current X-ray photoelectron spectroscopy (XPS) as the modelled Cu 2p spectra are
practically indistinguishable from those for a Cu surface without adatoms. Overall
this study significantly deepens understanding of BTAH on Cu – a system studied for
more than 50 years – and it highlights the benefits of combining spectroscopic and
computational methods in order to obtain a complete picture of a complex adsorption
system.

View PDF

DOI: 10.1021/acs.langmuir.8b03528

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