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The nature of NO 2 and nitrite/nitrate pairs adsorbed on BaO has been studied within the density functional theory. Size effects are investigated by comparing results for the BaO molecule, BaO clusters [(BaO) x , x=4,6,9,12] and BaO(100). The adsorption energies show weak dependence on size, which is a manifestation of the fast size convergence of the BaO electronic structure and the...
Structural and energetic surface properties of the alkaline earth metal oxides MgO, CaO, SrO, and BaO are investigated within the density functional theory. In particular, structural distortions (relaxation and rumpling) and surface energies are studied for the (100) and (110) surfaces. A different sign of the rumpling is calculated for MgO compared to the other oxides. This difference is carefully...
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