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A molecular dynamics study of MgO(111) slabs
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1997 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 375, no 2-3, 374-384 p.Article in journal (Refereed) 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 others were 11.25 ps. The shell-model potential was used and the long-range interaction was taken into account with the 2-D Ewald summation technique. Two different models have been used in order to achieve the necessary charge compensation for the polar (111) surface. The relaxation of the surface structure and its temperature dependence have been investigated and compared with bulk MgO. The average coordination number in the surface layer and the surface energy are presented. The dynamics in the slab system is presented in terms of atomic mean-square displacements and vibrational density-of-states curves as a function of depth from the surface. (C) 1997 Elsevier Science B.V.

Place, publisher, year, edition, pages
1997. Vol. 375, no 2-3, 374-384 p.
Keyword [en]
low index single crystal surfaces, magnesium oxide, molecular dynamics, surface relaxation and reconstruction
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-229005DOI: 10.1016/S0039-6028(96)01289-7ISI: A1997WU47200027OAI: oai:DiVA.org:uu-229005DiVA: diva2:735348
Available from: 2014-07-25 Created: 2014-07-25 Last updated: 2014-07-25

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