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A combined molecular dynamics ab initio study of H-2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.
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1998 (English)In: JOURNAL OF CHEMICAL PHYSICS, Vol. 109, no 17, 7515-7521 p.Other (Other scientific)
Abstract [en]

2D periodic ab initio calculations have been performed for H-2 interacting with a temperature-reconstructed MgO(lll) surface, created from a molecular dynamics (MD) simulation at 300 K. The temperature effects involve both a long-time reconstruction of t

Place, publisher, year, pages
AMER INST PHYSICS , 1998. Vol. 109, no 17, 7515-7521 p.
Keyword [en]
ELECTRONIC-STRUCTURE; MAGNESIUM-OXIDE; MGO; CHEMISORPTION; HYDROGEN
Identifiers
URN: urn:nbn:se:uu:diva-84743OAI: oai:DiVA.org:uu-84743DiVA: diva2:112651
Note
Addresses: Hermansson K, Univ Uppsala, Dept Inorgan Chem, Angstrom Lab, Box 538, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Inorgan Chem, Angstrom Lab, S-75121 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17

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