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The surface energies of clean and hydrated low-index surfaces of MgO are computed either within the LDA or the GGA. Their ratio is almost constant for the clean surfaces. However, when the temperature and pressure dependent water adsorption contribution to the surface energy is added, the relative stability of distinct wet or hydrated faces is sensitively affected by the actual choice of the functional,...
The interaction between BF 3 , a Lewis acid, and group V dimers on Si(001) is studied with density functional theory calculations. It is found that there is only a small interaction between the dimers and BF 3 , and that the lone pairs of the group V dimers are too diffuse and spherical to act as electron donors.
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