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

Elvira Bohl, Katarzyna P. Sokół, Benoit Mignolet, James O.F. Thompson, J. Olof Johansson, Francoise Remacle, Eleanor E.B. Campbell

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The electronic structure and photoinduced dynamics of fullerenes, especially C60, is of great interest because 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
JournalJournal of Physical Chemistry A
Volume119
Issue number47
DOIs
StatePublished - 9 Nov 2015

Fingerprint

Dive into the research topics of 'Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60'. Together they form a unique fingerprint.

Cite this