[Pw_forum] how to saturate dangling bonds in surface

Eduardo Ariel Menendez P emenendez at macul.ciencias.uchile.cl
Mon Aug 28 15:56:45 CEST 2006

I have a problem of surface defect in MgO. This is ionic with rocksalt
structure. In a supercell calculation one has a real surface and an
artificial surface that should mimic the bulk material. ?Are there
dangling bonds in the bulk-like surface? Must they be saturated with a
pseudo hidrogen (with charge one, at wich distance) ?

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Phone: 56+2+978 74 11

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