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A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 12, 124304- p.Article in journal (Refereed) Published
Abstract [en]

The core-hole excitation spectra-near-edge x-ray absorption spectroscopy (NEXAFS), x-ray emission spectroscopy (XES), and x-ray photoelectron spectroscopy (XPS) shake-up satellites have been simulated at the level of density functional theory for the azafullerene C59N and its derivatives (C59N)(+), C59HN, (C59N)(2), and C59N-C-60, in which the XPS shake-up satellites were simulated using our developed equivalent core hole Kohn-Sham(ECH-KS) density functional theory approach [B. Gao, Z. Wu, and Y. Luo, J. Chem. Phys. 128, 234704 (2008)] which aims for the study of XPS shake-up satellites of large-scale molecules. Our calculated spectra are generally in good agreement with available experimental results that validates the use of the ECH-KS method in the present work. The nitrogen K-edge NEXAFS, XES, and XPS shake-up satellites spectra in general can be used as fingerprints to distinguish the azafullerene C59N and its different derivatives. Meanwhile, different carbon K-edge spectra could also provide detailed information of (local) electronic structures of different molecules. In particular, a peak (at around 284.5 eV) in the carbon K-edge NEXAFS spectrum of the heterodimer C59N-C-60 is confirmed to be related to the electron transfer from the C59N part to the C-60 part in this charge-transfer complex.

Place, publisher, year, edition, pages
2014. Vol. 140, no 12, 124304- p.
Keyword [en]
Carbon, Density functional theory, Electronic structure, Emission spectroscopy, Excited states, Molecules, Photoelectrons, X ray absorption spectroscopy
National Category
Chemical Sciences Physical Sciences
URN: urn:nbn:se:kth:diva-145280DOI: 10.1063/1.4868717ISI: 000334169000026ScopusID: 2-s2.0-84897567214OAI: diva2:717441

QC 20140515

Available from: 2014-05-15 Created: 2014-05-15 Last updated: 2014-05-15Bibliographically approved

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