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A theoretical investigation of the near-edge X-ray absorption spectrum of hexa-peri-hexabenzocoronene
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
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2001 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 337, no 03-jan, 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 pi* 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 pi* feature in graphite.

Place, publisher, year, edition, pages
2001. Vol. 337, no 03-jan, 176-180 p.
Keyword [en]
thin-films, spectroscopy, fullerenes, graphite, states, phases, nexafs, c-60
Identifiers
URN: urn:nbn:se:kth:diva-20492ISI: 000167818900027OAI: oai:DiVA.org:kth-20492DiVA: diva2:339187
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Luo, YiÅgren, Hans

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