Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60

Elvira Bohl, Katarzyna Sokol, B. Mignolet, James O.F. Thompson, Olof Johansson, Francoise Remacle, Eleanor E.B. Campbell

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

The electronic structure and photo-induced dynamics of fullerenes, especially C60, is of great interest since these molecules are model systems for more complex molecules and nanomaterials. In this work we have used Rydberg Fingerprint Spectroscopy to determine the relative ionization intensities from excited SAMO (Rydberg-like) states in C60 as a function of laser wavelength. The relative ionization intensities are then compared to the ratio of the photoionization widths of the Rydberg-like states, computed in time-dependent density functional theory (TD-DFT). The agreement is remarkably good when the same photon order is required to energetically access the excited states. This illustrates the predictive potential of quantum chemistry for studying photoionization of large, complex molecules as well as confirming the assumption that is often made concerning the multiphoton excitation and rapid energy redistribution in the fullerenes.
Original languageEnglish
Pages (from-to)11504-11508
Number of pages5
JournalThe Journal of Physical Chemistry A
Issue number47
Early online date9 Nov 2015
Publication statusPublished - 25 Nov 2015

Keywords / Materials (for Non-textual outputs)

  • fullerenes
  • SAMO
  • VMI
  • fs photoelectron spectroscopy


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