uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
What Can C1s Photoelectron Spectroscopy Tell about Structure and Bonding in Clusters of Methanol and Methyl Chloride?
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
2007 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 37, 8903-8909 p.Article in journal (Refereed) Published
Abstract [en]

Single-component clusters of methanol and methyl chloride have been produced by adiabatic expansion, and their carbon Is photoelectron spectra were recorded using synchrotron radiation and a high-resolution electron analyzer. The experimental spectra are interpreted by means of theoretical models based on molecular dynamics simulations. The data are used to explore to what extent core-level photoelectron spectra may provide information on the bonding mechanism and the geometric structure of clusters of polar molecules. The results indicate that the cluster-to-monomer shift in ionization energy and also the width of the cluster peak may be used to distinguish between hydrogen bonding and weaker electrostatic interactions. Moreover, the larger width of the cluster peak in methanol clusters as compared to methyl chloride clusters is partly due to the structured surface of methanol clusters. Theoretical modeling greatly facilitates the analysis of core-level photoelectron spectra of molecular clusters.

Place, publisher, year, edition, pages
2007. Vol. 111, no 37, 8903-8909 p.
National Category
Chemical Sciences Physical Sciences
URN: urn:nbn:se:uu:diva-97064DOI: 10.1021/jp0726236ISI: 000249501600001OAI: oai:DiVA.org:uu-97064DiVA: diva2:171848
Available from: 2008-04-18 Created: 2008-04-18 Last updated: 2011-01-22Bibliographically 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.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 424
Physics, Clusters, Nano-particles, XPS, UPS, AES, Radial structure, Molecular dynamics, Density functional theory, Liquids, Liquid microjet, Solvation, Fysik
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
Available from: 2008-04-18 Created: 2008-04-18Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text
By organisation
Department of Physics and Materials Science
In the same journal
Journal of Physical Chemistry A
Chemical SciencesPhysical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 165 hits
ReferencesLink to record
Permanent link

Direct link