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Two size regimes of methanol clusters produced by adiabatic expansion
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
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2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, no 18, 184303- p.Article in journal (Refereed) Published
Abstract [en]

Free neutral methanol clusters produced by adiabatic expansion have been studied by photoelectron spectroscopy and line shape modeling. The results show that clusters belonging to two distinct size regimes can be produced by changing the expansion conditions. While the larger size regime can be well described by line shapes calculated for clusters consisting of hundreds of molecules, the smaller size regime corresponds to methanol oligomers, predominantly of cyclic structure. There is little contribution from dimers to the spectra.

Place, publisher, year, edition, pages
2006. Vol. 125, no 18, 184303- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-97063DOI: 10.1063/1.2378708ISI: 000242002400020OAI: oai:DiVA.org:uu-97063DiVA: diva2:171847
Available from: 2008-04-18 Created: 2008-04-18 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Free Neutral Clusters and Liquids Studied by Electron Spectroscopy and Lineshape Modeling
Open this publication in new window or tab >>Free Neutral Clusters and Liquids Studied by Electron Spectroscopy and Lineshape Modeling
2008 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The electronic and geometrical structure of free neutral clusters and liquids have been studied using synchrotron-radiation based photoelectron and Auger electron spectroscopy in combination with lineshape modeling. A novel experimental setup has been developed for studies of liquids, based on the liquid microjet technique. Theoretical lineshapes have been computed using both classical (molecular dynamics) and quantum mechanical (mainly density functional theory) methods.

Clusters are finite ensembles of atoms or molecules, ranging in size from a few to several thousand atoms. Apart from being fundamentally interesting, clusters are also promising as building blocks for nano-technology. In this thesis results are presented for rare-gas and molecular clusters, ranging from weakly van-deer-Waals bonded to hydrogen bonded. It is shown that the combination of core-level photoelectron spectroscopy (XPS) and lineshape modeling can be used to estimate the sizes of clusters. A model for treating the effect of inter-molecular nuclear relaxation upon ionization is proposed. The structure of single-component molecular clusters are investigated by molecular dynamics simulations, validated against XPS data. Finally, the radial structure of a two-component molecular cluster is investigated by XPS.

Liquids have been studied for centuries, but still many questions remain regarding the microscopic properties. With the recent development of the liquid microjet technique, new insight into the atomic structure can be obtained. In this thesis we study aqueous solutions using photoelectron and Auger electron spectroscopy (AES). We investigate the structure of surface active molecules by XPS, study the Auger decay after core-level ionization in aqueous potassium chloride (KCl), and follow the changes in molecular structure of glycine as a function of pH.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2008. 62 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 424
Keyword
Physics, Clusters, Nano-particles, XPS, UPS, AES, Radial structure, Molecular dynamics, Density functional theory, Liquids, Liquid microjet, Solvation, Fysik
Identifiers
urn:nbn:se:uu:diva-8652 (URN)978-91-554-7166-8 (ISBN)
Public defence
2008-05-09, Å4001, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15
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Available from: 2008-04-18 Created: 2008-04-18Bibliographically approved

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Bergersen, HenrikLindblad, AndreasMarinho, RicardoÖhrwall, GunnarSvensson, SvanteBjörneholm, Olle

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