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Electronic Structure of Core-excited and Core-ionized Methyl Oxirane
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
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2007 (English)In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, Vol. 156, 259-264 p.Article in journal (Refereed) Published
Abstract [en]

We report a detailed analysis of the electronic structure of methyl oxirane, including core-level photoelectron spectroscopy, X-ray absorption at both C and O K-shells, resonant Auger and normal Auger spectroscopy. The X-ray absorption spectra (XAS) around the C K-edge can be easily interpreted on the ground of the chemical shift between the carbon atoms with different chemical environments. The X-ray absorption data around the O K-edge are quite structureless, hinting for a likely fragmentation process (possibly implying a ring-opening reaction).

In resonant Auger spectra obtained after excitation below both the C 1s and O 1s ionization thresholds we notice a predominance of spectator decay implying a strong mixing between empty molecular orbitals and Rydberg states.

Place, publisher, year, edition, pages
2007. Vol. 156, 259-264 p.
Keyword [en]
Auger decay, X-ray, Fragmentation, Chiral
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-96989DOI: 10.1016/j.elspec.2006.12.068ISI: 000246726300305OAI: oai:DiVA.org:uu-96989DiVA: diva2:171747
Available from: 2008-04-03 Created: 2008-04-03 Last updated: 2011-04-11Bibliographically approved
In thesis
1. Synchrotron Radiation Studies of Free and Adsorbed Molecules
Open this publication in new window or tab >>Synchrotron Radiation Studies of Free and Adsorbed Molecules
2008 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis contains two parts. The first part concerns the research work on free molecules using synchrotron-radiation-related techniques. Auger electron spectra of two free open-shell molecules, O2 and NO, were studied experimentally and theoretically. Photoionization experimental technique with tunable synchrotron radiation source was used to induce core-level electron ionization and obtain the KVV normal Auger electron spectra. A quantitative assignment of O2 normal Auger spectrum was obtained by applying ab initio CI calculations and LVI Auger line shape simulations including the bond length dependence of Auger transition rates. The photon energy dependence of normal Auger electron spectra was focused on with photon energies in the vicinities of core-ionization threshold energies. Consequently, the MAPCI (Molecular Auger Post Collision Interaction) theory was developed. Taking the near-threshold O2 normal Auger spectrum as an example, the two extreme cases of MAPCI effect, “atomic-like PCI” and “molecular PCI”, were discovered and discussed. The effect of shape resonance on near-threshold molecular normal Auger spectrum was discussed taking NO near threshold normal Auger spectra as example.

The second part deals with research work on the chemisorption of small epoxy organic molecules, ethylene oxide, methyl oxirane, on Si (100) surfaces. Synchrotron radiation related techniques, UPS, XPS and NEXAFS, were applied. Based on the valence photoemission spectra, C 1s and Si 2p XPS spectra, the epoxy ring opening reactions of these molecules in chemisorption process were proved. Further tentative search for the surface-adsorbate CDAD effect was performed, and no evident circular dichroism was confirmed.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2008. xiv, 55 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 420
Physics, Synchrotron radiation, Auger electron spectroscopy, one-step model, Post Collision Interaction (PCI), theoretical modeling, molecules, adsorbates, UPS, XPS, XAS, NEXAFS, Fysik
urn:nbn:se:uu:diva-8610 (URN)978-91-554-7150-7 (ISBN)
Public defence
2008-04-25, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15
Available from: 2008-04-03 Created: 2008-04-03Bibliographically approved

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