Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory



HIOS

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros, Wei Liu, Nicola Ferri, Karsten Reuter, Alexandre Tkatchenko, Prog. Surf. Sci. 91, 72-100 (2016)

By reviewing experiment and calculation data for structures and energies, we compose a benchmark database for molecules on metal surfaces.  

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Coverage-Driven Dissociation of Azobenzene on Cu(111): A Route Towards Defined Surface Functionalization



Azobenzene dissociation on Cu(111)

Coverage-Driven Dissociation of Azobenzene on Cu(111): A Route Towards Defined Surface Functionalization

M. Willenbockel, R. J. Maurer, C. Bronner, M. Schulze, B. Stadtmüller, S. Soubatch, P. Tegeder, K. Reuter, F. S. Tautz, Chem. Commun., 51, 15324-15327 (2015)

Using X-ray Photoelectron Spectroscopy, X-ray Standing Waves and Density Functional Theory we discover a novel route towards surface functionalization by coverage-driven dissociation of Azobenzene on Cu(111)

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X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries



Argand Diagram

X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries

G. Mercurio, R. J. Maurer, S. Hagen, F. Leyssner, J. Meyer, P. Tegeder, S. Soubatch, K. Reuter,F. S. Tautz, Front. Phys 2, 2 (2014)

An analysis method of x-ray standing wave data that enables the detailed adsorption geometry of large, complex adsorbates to be retrieved

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Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)



Coverage changes structure of Azobenzene

Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)

G. Mercurio, R. J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, F. S. Tautz,  Phys. Rev. B 88, 035421 (2013)

We obtain the adsorption structure of Azobenzene on Ag(111) with simulation and experiment by accounting for anharmonic temperature effects  

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