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

• Published in: Structural dynamics (Melville, N.Y.) Vol. 2; no. 3; p. 035102
• Main Authors: Greif, Michael, Nagy, Tibor, Soloviov, Maksym, Castiglioni, Luca, Hengsberger, Matthias, Meuwly, Markus, Osterwalder, Jürg
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics, Inc 01.05.2015; American Crystallographic Association; AIP Publishing LLC and ACA
• ISSN: 2329-7778; 2329-7778
• DOI: 10.1063/1.4922611

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.