Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Molecular dynamics simulation of the growth of Cu nanoclusters from Cu ions in a plasma
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Plasma and Coating Physics. Linköping University, The Institute of Technology.
Show others and affiliations
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 16, p. 165421-Article in journal (Refereed) Published
Abstract [en]

A recently developed method of nanoclusters growth in a pulsed plasma is studied by means of molecular dynamics. A model that allows one to consider high-energy charged particles in classical molecular dynamics is suggested, and applied for studies of single impact events in nanoclusters growth. In particular, we provide a comparative analysis of the well-studied inert gas aggregation method and the growth from ions in a plasma. The importance to consider of the angular distribution of incoming ions in the simulations of the nanocluster growth is underlined. A detailed study of the energy transfer from the incoming ions to a nanocluster, as well as the diffusion of incoming ions on the cluster surface, is carried out. Our results are important for understanding and control of the nanocluster growth process.

Place, publisher, year, edition, pages
American Physical Society , 2014. Vol. 90, no 16, p. 165421-
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-112305DOI: 10.1103/PhysRevB.90.165421ISI: 000343699900005OAI: oai:DiVA.org:liu-112305DiVA, id: diva2:765655
Note

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

Available from: 2014-11-24 Created: 2014-11-24 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)
Opponent
Supervisors
Available from: 2018-03-15 Created: 2018-03-15 Last updated: 2018-03-15Bibliographically approved

Open Access in DiVA

fulltext(865 kB)178 downloads
File information
File name FULLTEXT02.pdfFile size 865 kBChecksum SHA-512
f9b47767c3c17e96bf9bf51d30ada5b6ffc58962e8a8ef0df02e10f6fd4edfd6d4328cf7201bc89ccd337b36b23d4a4a17d35fc076b52be6bcef559936f8e958
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Search in DiVA

By author/editor
Tal, AlexeyMünger, PeterAbrikosov, IgorBrenning, NilsPilch, IrisHelmersson, Ulf
By organisation
Theoretical PhysicsThe Institute of TechnologyPlasma and Coating Physics
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 217 downloads
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

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 332 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf