title: Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations.
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.
authors.affiliation: Departement of Physics, University of Zürich , Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
authors.forename: Michael
authors.initials: M
authors.lastname: Greif
authors.forename: Tibor
authors.initials: T
authors.lastname: Nagy
authors.affiliation: Department of Chemistry, University of Basel , Klingelbergstrasse 80, CH-4056 Basel, Switzerland.
authors.forename: Maksym
authors.initials: M
authors.lastname: Soloviov
authors.affiliation: Departement of Physics, University of Zürich , Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
authors.forename: Luca
authors.initials: L
authors.lastname: Castiglioni
authors.affiliation: Departement of Physics, University of Zürich , Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
authors.forename: Matthias
authors.initials: M
authors.lastname: Hengsberger
authors.affiliation: Department of Chemistry, University of Basel , Klingelbergstrasse 80, CH-4056 Basel, Switzerland.
authors.forename: Markus
authors.initials: M
authors.lastname: Meuwly
authors.affiliation: Departement of Physics, University of Zürich , Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
authors.forename: Jürg
authors.initials: J
authors.lastname: Osterwalder