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Morphology transition mechanism from icosahedral to decahedral phase during growth of Cu 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, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 2, p. 020102-Article in journal (Refereed) Published
Abstract [en]

The morphology transition from the thermodynamically favorable to the unfavorable phase during growth of freestanding copper nanoclusters is studied by molecular dynamics simulations. We give a detailed description of the kinetics and thermodynamics of the process. A universal mechanism of a solid-solid transition, from icosahedral to decahedral morphology in the nanoclusters, is proposed. We show that a formation of distorted NC during the growth process with islands of incoming atoms localized in certain parts of the grown particle may shift the energy balance between Ih and Dh phases in favor of the latter leading to the morphology transition deep within the thermodynamic stability field of the former. The role of diffusion in the morphology transition is revealed. In particular, it is shown that fast diffusion should suppress the morphology transition and favor homogeneous growth of the nanoclusters.

Place, publisher, year, edition, pages
American Physical Society , 2015. Vol. 92, no 2, p. 020102-
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-120270DOI: 10.1103/PhysRevB.92.020102ISI: 000357485400001OAI: oai:DiVA.org:liu-120270DiVA, id: diva2:843039
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [2012.0083]; Swedish Foundation for Strategic Research (SSF) program SRL Grant [10-0026]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]

Available from: 2015-07-24 Created: 2015-07-24 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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Tal, AlexeyMünger, PeterAbrikosov, Igor

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