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A molecular dynamics study of MgO(111) slabs
Uppsala University.
Uppsala University.
Uppsala University.
1997 (English)In: SURFACE SCIENCE, ISSN 0039-6028, Vol. 375, no 2-3, 374-384 p.Article in journal (Other scientific) Published
Abstract [en]

Constant stress - constant temperature molecular dynamics simulations are reported for 30 Angstrom thick crystalline MgO (111) slabs with 2-D periodicity in the temperature range 10-1100 K. The 10 K run was 3.75 ps, the 300 K run was 41.25 ps while the ot

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 1997. Vol. 375, no 2-3, 374-384 p.
Keyword [en]
low index single crystal surfaces; magnesium oxide; molecular dynamics; surface relaxation and reconstruction; SURFACE ELECTRONIC-STRUCTURE; MAGNESIUM-OXIDE; IONIC-CRYSTAL; 111 SURFACES; MGO; CHEMISORPTION; POTENTIALS; HYDROGEN; WATER; H-2
URN: urn:nbn:se:uu:diva-28407OAI: oai:DiVA.org:uu-28407DiVA: diva2:56303
Addresses: UNIV UPPSALA, S-75121 UPPSALA, SWEDEN.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-15

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