liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Effects of pi-stacking interactions on the near carbon K-edge x-ray absorption fine structure: A theoretical study of the ethylene pentamer and the phthalocyanine dimer
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
2009 (English)In: JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606 , Vol. 130, no 10, 104305- p.Article in journal (Refereed) Published
Abstract [en]

X-ray absorption spectra have been determined for ethylene and free base phthalocyanine at the carbon K-edge with use of the complex polarization propagator method combined with Kohn-Sham density functional theory and the Coulomb attenuated method B3LYP exchange-correlation functional. Apart from isolated molecules, the study includes pi-stacked systems of the phthalocyanine dimer and the ethylene dimer, trimer, tetramer, and pentamer. For ethylene, pi-stacking involves a reduction in transition energy of the valence pi(*)-band by some 70 meV and large spectral changes (regarding also shape and intensity) of the Rydberg bands. For phthalocyanine, there are large spectral changes in the entire valence pi(*)-part of the spectrum.

Place, publisher, year, edition, pages
2009. Vol. 130, no 10, 104305- p.
Keyword [en]
density functional theory, organic compounds, Rydberg states, valence bands, XANES
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-17609DOI: 10.1063/1.3079820OAI: oai:DiVA.org:liu-17609DiVA: diva2:210847
Available from: 2009-04-06 Created: 2009-04-06 Last updated: 2009-04-06

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Linares, MathieuStafström, SvenNorman , Patrick

Search in DiVA

By author/editor
Linares, MathieuStafström, SvenNorman , Patrick
By organisation
Computational Physics The Institute of Technology
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 226 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf