PhD Thesis Defense- Antón X. Brión Ríos

Published: October 9, 2018

Isosurface of the induced density upon adsorption of a TiO-Pc molecule on Ag(111) surface. The molecule is aligned along the <-110> direction and the metal center occupies a bridge configuration . Red and blue surfaces indicate respectively electron accumulation and depletion.

Theoretical studies on molecular adsorption and the effect of strain on core-level spectroscopy in different metal surfaces

Candidate: Antón X. Brión Ríos

Supervisors: Dr. Pepa Cabrera-Sanfelix and Prof. Daniel Sánchez-Portal

Research group: Modelisation and Simulation group

When: 15th of October (12:00h)

Where: CFM Auditorium

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Using Density Functional Theory (DFT) calculations we have studied molecular adsorption on different metal surfaces. In particular, we have analyzed in detail the case of phthalocyanines with different metal centers on Ag(111), comparing the modifications on their electronic properties and charge distribution upon adsorption. These modifications strongly influence the molecular dipole and inter-molecular interactions on the substrate as observed in recent experiments. We also analyzed the cases of NO adsorption on Cu(110) and O(2×1)/Cu(110), and the adsorption of CO2 on TiO-Pc/Ag(111). A large part of our efforts were also directed towards understanding the core-level spectroscopy from stepped vicinal Pt(111) and Rh(111) surfaces. In recent experiments using curved samples, the binding energy of the core levels of the terrace atoms were observed to shift continuously as a function of the miscut angle. Our calculations and theoretical estimations allow to unambiguously correlate this shift with the variation of the average strain of the surface layer as a function of the terrace size: the smaller the terrace, the large the compression of the surface layer. Finally, we studied the adsorption of CO on vicinal Pt(111) surfaces.