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A theoretical investigation of the near-edge X-ray absorption spectrum of hexa- peri -hexabenzocoronene
Theoretical Chemistry, Roy. Inst. of Technology, S-10044, Stockholm, Sweden.
Ågren, H., Theoretical Chemistry, Roy. Inst. of Technology, S-10044, Stockholm, Sweden.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Surface Physics and Chemistry .
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2001 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 337, no 1-3, 176-180 p.Article in journal (Refereed) Published
Abstract [en]

The near-edge X-ray absorption spectrum of hexa-peri-hexabenzocoronene has been simulated by density functional theory techniques using transition state and full core hole potentials. The total spectrum is found to be a composition of multiple structure in the subspectra of the symmetry unique carbons, rather than by chemically shifted single p* transitions. This quite 'fullerene-like' behavior, with only minor reminiscence of either graphite or benzene spectral features, is used to argue that long-range effects must be important to build up the dominating single excitonic p* feature in graphite. © 2001 Elsevier Science B.V.

Place, publisher, year, edition, pages
2001. Vol. 337, no 1-3, 176-180 p.
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Engineering and Technology
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URN: urn:nbn:se:liu:diva-47428DOI: 10.1016/S0009-2614(01)00181-6OAI: oai:DiVA.org:liu-47428DiVA: diva2:268324
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

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Friedlein, RainerSalaneck, William R

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