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Ab initio molecular dynamics study of ion-surface interactions
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
2005 (English)In: Solid State Communications, Vol. 134, 333-336 p.Article in journal (Refereed) Published
Abstract [en]

Ion-surface collisions have been investigated theoretically using ab initio molecular dynamics within density functional theory. The temporal evolution of the position of the bombarding ion, as well as its nearest neighbors, was studied for initial kinetic energies of 0 and 3.5 eV (0 and 5 km/s, respectively). Also investigated was the ion-surface interaction prior to collision and the following energy transfer, as indicated by changes in ion velocity. At 3.5 eV collision energy, the calculation results suggest the formation of local structural disorder within the simulation time frame studied. These results are of fundamental importance for an increased understanding of the ion-surface interaction during a collision event, with resulting changes in atomic level structure.

Place, publisher, year, edition, pages
2005. Vol. 134, 333-336 p.
Keyword [en]
Surfaces, Structural disorder
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-69798DOI: doi:10.1016/j.ssc.2005.01.041OAI: oai:DiVA.org:uu-69798DiVA: diva2:97709
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2011-01-12

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Larsson, Karin

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