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

DOI: 10.1021/acs.langmuir.8b03528 DOI Help

Authors: Chiara Gattinoni (University College London (UCL)) , Panayiotis Tsaousis (University of Reading) , Chanan Euaruksakul (University of Reading; Diamond Light Source) , Rachel Price (University of Reading) , David A. Duncan (Diamond Light Source) , Tod Pascal (Lawrence Berkeley National Laboratory) , David Prendergast (Lawrence Berkeley National Laboratory) , Georg Held (University of Reading; Diamond Light Source) , Angelos Michaelides (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Langmuir

State: Published (Approved)
Published: January 2019
Diamond Proposal Number(s): 12800

Abstract: 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 function. 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 methods provides unique insight in the description of the atomistic details of the adsorbed structures. Specifically, spectroscopic photoemission, absorption and standing wave experiments 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.

Subject Areas: Chemistry

Instruments: I09-Surface and Interface Structural Analysis