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Ab initio molecular dynamics study of hydrogen removal by ion-surface interactions
Rhein Westfal TH Aachen.
University of Uppsala.
Rhein Westfal TH Aachen.
2005 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 17, no 15, L137-L142 p.Article in journal (Refereed) Published
Abstract [en]

The energy dependence of surface reactions has been investigated through ab initio MD simulations for collisions between Al1+ and a gibbsite surface. No change in surface composition was observed for 0 eV initial kinetic energy of Al1+. An increase in energy to 3.5 eV resulted in extended surface migration of hydrogen, subsequent H-2 formation and desorption from the surface. These results may be understood based on thermodynamics and an increase in entropy upon H-2 formation. They are of fundamental importance for an increased understanding of thin film growth through the correlation between ion energy and film composition. They may also indicate a pathway to affect impurity incorporation during film growth.

Place, publisher, year, edition, pages
Iop Publishing Ltd , 2005. Vol. 17, no 15, L137-L142 p.
National Category
Medical and Health Sciences
URN: urn:nbn:se:liu:diva-59677DOI: 10.1088/0953-8984/17/15/l01ISI: 000228767400001OAI: diva2:353087
Available from: 2010-09-23 Created: 2010-09-23 Last updated: 2010-09-23

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