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Mar 01, 2009 · for clean anatase tio2 (001)-(1) surfaces, we used the expression [27]: esurf = (eslabnetio2 )/2a where eslab is the total energy of an n-layer slab and etio2 is the energy of a tio2 unit in the bulk, n is the number of etio2 units in the slab, and a stands for the area of the anatase tio2 (001)-(1) surface.

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