id:"swepub:oai:DiVA.org:uu-75999"
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- Rosen, JohannaRhein Westfal TH Aachen (author)
Ab initio studies of adsorption and migration surface processes on an α-Al2O3 surface
- Article/chapterEnglish2005
Publisher, publication year, extent ...
- Elsevier BV,2005
- printrdacarrier
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- LIBRIS-ID:oai:DiVA.org:uu-75999
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-75999URI
- https://doi.org/10.1016/j.ssc.2005.03.048DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-59678URI
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- Language:English
- Summary in:English
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- Surface processes on α-Al2O3 (0001) have been investigated theoretically using density functional theory. Ion–surface interactions prior to collision were investigated by means of ab initio molecular dynamics simulations, showing an adsorbate trajectory towards a preferred adsorption site. Furthermore, the adsorption process at different surface sites was investigated, together with calculations of barriers for migration between these sites. Although the equilibrium (bulk) adsorption site was energetically favourable, the presence and magnitude of the migration barriers indicate that activation energy is necessary to form the equilibrium surface structure. These results are of importance for a fundamental understanding of ion–surface interactions.
Subject headings and genre
- NATURVETENSKAP Kemi Oorganisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Inorganic Chemistry hsv//eng
- Alumina
- Adsorption
- Migration
- Inorganic chemistry
- Oorganisk kemi
- MEDICINE
Added entries (persons, corporate bodies, meetings, titles ...)
- Schneider, Jochen M (author)
- Larsson, KarinUppsala universitet,Institutionen för materialkemi,Oorganisk kemi,oorganisk kemi,Uppsala University(Swepub:uu)karinl (author)
- Schneider, JARhein Westfal TH Aachen (author)
- Rhein Westfal TH AachenInstitutionen för materialkemi (creator_code:org_t)
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- In:Solid State Communications: Elsevier BV135:1-2, s. 90-940038-10981879-2766
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