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

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DOI: 10.1021/acs.langmuir.8b03528



The ICE group is moving!

Angelos has accepted a position in Cambridge, and so the ICE group is moving! It’s going to be a reasonably slow multi-year phase transition. You can find more information in the official announcement. Congratulations, Angelos, and all the best for this exciting new opportunity!


Angelos appears on Clarivate’s ‘Highly Cited Researchers’ list!

Angelos has appeared on Clarivate’s ‘Highly Cited Researchers’ list for the second year in a row. Inclusion on the list is based on the number of recent publications that ranked in the top 1% by citations in a given field and year. For further details see: Congratulations!


Martin wins PhD prize!

Martin won the Marshall Stoneham prize for his PhD thesis on “Merging data-driven and computational methods to understand ice nucleation”. It is awarded by the Condensed Matter & Materials Physics Group (CMMP) for outstanding postgraduate research. Well done!


Fabian wins Best Poster prize at the MMM Hub conference!

The second annual Materials & Molecular Modelling (MMM) Hub Conference and User Meeting took place on 3-4 September. Many excellent talks demonstrated how the computational resources provided by the MMM Hub are used to tackle challenges in many areas of biological, chemical, and physical research. This was also illustrated by more than 50 posters, spanning […]


Science and sports in York

Last weekend, the ICE group gathered in York for the International Materials Simulation Workshop. Current and former members as well as collaborators talked about their recent projects and discussed how to tackle society’s big challenges, utilize advancements in methodology and make the most of fruitful collaborations. The meeting highlighted the diverse range of problems that […]


Triple Triathlon at Castle Howard in support of WaterAid

The ICE group will be participating in the Castle Triathlon series for the third year in a row. This time, three relays teams are going to compete at Castle Howard, near York, on 21 July. They will be swimming, cycling and running a combined distance of roughly 280 km! As part of the tradition, the […]


Open postdoc position (University of Manchester & ICE group)

A 2-year postdoc position is available in the Condensed Matter Physics group at the University of Manchester. The project will be carried out in collaboration with the ICE group and involves developing and applying theoretical models to understand the anomalous dielectric behaviour of water under confinement (Fumagalli et al. Science 360, 1339-1342, 2018). You can […]


Angelos sets world record at the London Marathon!

Angelos set a new world record for the “fastest marathon dressed as a scientist (male)” at this year’s London Marathon, finishing in 3:22:51. Congratulations! He also managed to raise more than £3000 in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. Many thanks […]


Welcome Julia!

The ICE group has a new member: Julia will be working on C-H activation at single-atom alloy catalysts. The project involves collaboration with Michail Stamatakis from UCL’s Department of Chemical Engineering. We hope you will have a pleasant and productive time in the ICE group!


Nature Reviews Chemistry on surface premelting of water ice published!

In a recently published Nature Reviews Chemistry article, titled “Surface premelting of water ice”, Ben Slater and Angelos review the current understanding of the quasi-liquid layer (QLL) that forms on the surface of ice. The review describes how advances in experimental and computational techniques furthered our understanding in the years since Faraday first postulated the […]


Group gatherings