Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 63: Posters: Scanning Probe Methods
O 63.6: Poster
Mittwoch, 2. April 2014, 17:30–21:00, P2
Ab-initio Calculation of the Vibrational Spectra of Single Molecules — •Felix Schwarz1,2, Yongfeng Wang3,4, Richard Berndt3, Erich Runge1, Werner A. Hofer2, and Jörg Kröger1 — 1Institut für Physik, Technische Universität Ilmenau, D-98693 Ilmenau — 2Stephenson Institute for Renewable Energy, University of Liverpool, Liverpool L69 3BX, United Kingdom — 3Institut für Experimentelle und Angewandte Physik, Christian-Albrechts-Universität zu Kiel, D-24098 Kiel — 4Department of Electronics, Peking University, Beijing 100871, China
Inelastic electron tunnelling spectroscopy with a scanning tunnelling microscope is an important tool for the chemical analysis of single molecules on surfaces. However, the amplitude of vibrational signatures in spectra of the differential conductance (dI/dV) is difficult to predict. Here, an ab-initio method to quantify contributions of molecular vibrations to dI/dV spectra following Lorente [1] is presented. The applicability of the method for fairly large molecules is demonstrated for tin-phthalocyanine on Ag(111). Calculated and experimental data are in good agreement. The experimentally observed satellite peaks around the lowest unoccupied molecular orbital are assigned to vibrational resonances. In addition, non-local effects of the electron-vibration coupling are presented.
[1] N. Lorente, Appl. Phys. A 78, 799 (2004)