Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory

Torsten Houwaart (1) , T. Le Bahers (1) , Philippe Sautet (1) , Willi Auwärter , Knud Seufert , Johannes V. Barth , Marie-Laure Bocquet (1)

1 LC - Laboratoire de Chimie - UMR5182

The cobalt tetraphenyl porphyrin (CoTPP) molecule and its adsorption on clean Cu and Ag surfaces are comparatively analyzed within the Density Functional Theory (DFT) framework. Different sets of exchange-correlation functionals — the Local Density Approximation (LDA) and the Gradient Generalized Approximation (along with the PBE functional and the semi-empirical Grimme's corrections of dispersion) — are compared. Two prominent structural adsorption properties are disclosed in all sets of calculations: an asymmetric saddle deformation of CoTPP with an enhanced tilting of the upwards bent pyrroles and a single adsorption site where the Co center occupies a bridge position and one molecular axis (along the direction of the lowered pair of opposite pyrroles) is aligned with the dense-packed View the MathML source

Domaines: Chimie théorique et/ou physique

Torsten Houwaart, T. Le Bahers, Philippe Sautet, Willi Auwärter, Knud Seufert, et al.. Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2015, pp.108-114. ⟨10.1016/j.susc.2014.12.011⟩. ⟨hal-01121466⟩