Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations

Michael Greif; Tibor Nagy; Maksym Soloviov; Luca Castiglioni; Matthias Hengsberger; Markus Meuwly; Jürg Osterwalder

doi:10.1063/1.4922611

Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations

Struct Dyn. 2015 Jun 17;2(3):035102. doi: 10.1063/1.4922611. eCollection 2015 May.

Authors

Michael Greif¹, Tibor Nagy, Maksym Soloviov², Luca Castiglioni¹, Matthias Hengsberger¹, Markus Meuwly², Jürg Osterwalder¹

Affiliations

¹ Departement of Physics, University of Zürich , Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
² Department of Chemistry, University of Basel , Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

Abstract

A THz-pump and x-ray-probe experiment is simulated where x-ray photoelectron diffraction (XPD) patterns record the coherent vibrational motion of carbon monoxide molecules adsorbed on a Pt(111) surface. Using molecular dynamics simulations, the excitation of frustrated wagging-type motion of the CO molecules by a few-cycle pulse of 2 THz radiation is calculated. From the atomic coordinates, the time-resolved XPD patterns of the C 1s core level photoelectrons are generated. Due to the direct structural information in these data provided by the forward scattering maximum along the carbon-oxygen direction, the sequence of these patterns represents the equivalent of a molecular movie.