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Origin of the core-level binding energy shifts in Au nanoclusters
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 24, article id 245402Article in journal (Refereed) Published
Abstract [en]

We investigate the shifts of the core-level binding energies in small gold nanoclusters by using ab initio density-functional-theory calculations. The shift of the 4f states is calculated for magic-number nanoclusters in a wide range of sizes and morphologies. We find a nonmonotonous behavior of the core-level shift in nanoclusters depending on the size. We demonstrate that there are three main contributions to the Au 4f shifts, which depend sensitively on the interatomic distances, coordination, and quantum confinement. They are identified and explained by the change of the on-site electrostatic potential.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 95, no 24, article id 245402
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-138891DOI: 10.1103/PhysRevB.95.245402ISI: 000402654300006OAI: oai:DiVA.org:liu-138891DiVA, id: diva2:1115939
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [2012.0083]; Strong Field Physics and New States of Matter (COTXS); Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2017-06-27 Created: 2017-06-27 Last updated: 2018-03-15
In thesis
1. Electronic and structural properties of nanoclusters
Open this publication in new window or tab >>Electronic and structural properties of nanoclusters
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Nanoclusters have gained a huge interest due to their unique properties. They represent an intermediate state between an atom and a solid, which manifests itself in their atomic configurations and electronic structure. The applications of nanoclusters require detailed understanding of their properties and strongly depend on the ability to control their synthesis process. Significant effort has been invested in modelling of nanoclusters properties. However, the complexity of these systems is such that many aspects of their growth process and properties are yet to be understood.

My thesis focuses on describing structural and electronic properties of nanoclusters. In particular, the model for nanoparticles growth in plasma condition is developed and applied, allowing to describe the influence of the plasma conditions on the evaporation, growth and morphological transformation processes. The mechanism driving the morphology transition from icosahedral to decahedral phase is suggested based on force-fields models. Spectroscopic methods allow for precise characterization of nanoclusters and constitute an important tool for analysis of their electronic structure of valence band as well as core-states. The special attention in the thesis is paid to the core-states of nanoclusters and influences that affect them. In particular, the effects of local coordination, interatomic distances and confinement effects are investigated in metal nanoclusters by density functional theory methods. These effects and their contribution to spectroscopic features of nanoclusters in X-ray photoemission are modelled. The relation between the reactivity of nanoclusters and their spectroscopic features calculated in different approximations are revealed and explained. Ceria is a very important system for many applications due to the ability of cerium atoms to change their oxidation state depending on the environment. The shift of the oxidation state and its effects on the core-states is examined with X-ray absorption measurements and modelling allowing to build a rigid foundation for interpretation of the measured spectra and characterization of electronic structure of ceria nanoparticles.  

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2018. p. 78
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1912
National Category
Theoretical Chemistry Other Physics Topics
Identifiers
urn:nbn:se:liu:diva-145684 (URN)10.3384/diss.diva-145684 (DOI)9789176853498 (ISBN)
Public defence
2018-04-20, Planck, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
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Available from: 2018-03-15 Created: 2018-03-15 Last updated: 2018-03-15Bibliographically approved

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