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A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives.
- Source :
-
Journal of Chemical Physics . 3/28/2014, Vol. 140 Issue 12, p124304-1-124304-11. 11p. 1 Diagram, 2 Charts, 8 Graphs. - Publication Year :
- 2014
-
Abstract
- 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–C60, 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–C60 is confirmed to be related to the electron transfer from the C59N part to the C60 part in this charge-transfer complex. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 140
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 95321213
- Full Text :
- https://doi.org/10.1063/1.4868717