The near-edge fine structure of the carbon K-edge absorption spectrum of anthracene was measured and theoretically analyzed by density functional theory calculations implemented in the StoBe code. It is demonstrated that the consideration of electronic relaxation of excited states around localized core holes yields a significant improvement of the calculated excitation energies and reproduces the experimentally observed fine structure well. The detailed analysis of excitation spectra calculated for each symmetry inequivalent excitation center allows in particular to examine the influence of chemical shifts and core hole effects on the excitation energies. Moreover, the visualization of final states explains the large variations in the oscillator strength of various transitions as well as the nature of Rydberg-states that exhibit a notable density of states below the ionization potentials.
Skip Nav Destination
Article navigation
7 January 2014
Research Article|
January 02 2014
Analysis of the near-edge X-ray-absorption fine-structure of anthracene: A combined theoretical and experimental study
Michael Klues;
Michael Klues
1Molekulare Festkörperphysik,
Philipps-Universität Marburg
, Germany
Search for other works by this author on:
Klaus Hermann;
Klaus Hermann
a)
2Inorganic Chemistry Department,
Fritz-Haber-Institut der Max-Planck-Gesellschaft
, Berlin, Germany
Search for other works by this author on:
Gregor Witte
Gregor Witte
b)
1Molekulare Festkörperphysik,
Philipps-Universität Marburg
, Germany
Search for other works by this author on:
a)
Electronic mail: hermann@FHI-Berlin.MPG.de
b)
Electronic mail: gregor.witte@physik.uni-marburg.de
J. Chem. Phys. 140, 014302 (2014)
Article history
Received:
October 20 2013
Accepted:
December 10 2013
Citation
Michael Klues, Klaus Hermann, Gregor Witte; Analysis of the near-edge X-ray-absorption fine-structure of anthracene: A combined theoretical and experimental study. J. Chem. Phys. 7 January 2014; 140 (1): 014302. https://doi.org/10.1063/1.4855215
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00
Citing articles via
Related Content
Influence of anthracene-2-thiol treatment on the device parameters of pentacene bottom-contact transistors
Appl. Phys. Lett. (August 2007)
Jet spectroscopy of anthracene and deuterated anthracenes
J. Chem. Phys. (September 1984)
Lowest Triplet State of Anthracene
J. Chem. Phys. (October 2004)
Photoluminescence in anthracene and it’s derivatives
AIP Conference Proceedings (May 2016)
Intrinsic Photoconduction in Anthracene Crystals
J. Chem. Phys. (May 2004)