FS+ and FS+(OH−) defect centers at the MgO(100) surface: cluster and periodic calculations

Ab initio study of the optical transitions on low-coordinated sites of an intermediate F center: The Fs+(OH)− center on MgO(100) surface

“…The previous discussion evidences that considerable progress has been made in providing theoretical assignment to some of the observed features [33] but nevertheless some of them remain still to be assigned and, as mentioned earlier, new point defects have been proposed [21,22]. The main purpose of the present study is to study the transition energies of lowcoordinated F s + (OH − ) centers on MgO(100).…”

“…In the present study, all ions completing the coordination of the atoms in the quantum mechanical region have been treated as AIMPs. This results in (Mg 2+ -MP) 19 for the surface, (Mg 2+ -MP) 28 and (O-MP) 6 for the step, (Mg 2+ -MP) 21 and (O-MP) 15 for the corner. Finally, the third region contains a large array of formal point charges (PCs) with values of 2+ for magnesium and 2− for oxygen accounting for the long range Madelung potential.…”

“…Recently, two new types of F s centers have been proposed. Those are the so-called F s + (OH − ) [21] and a F s 2+ (2OH − ) [22] centers. The first one results from the interaction of atomic hydrogen with the surface; H adsorbs on an oxygen atom from the surface and promotes the formation of a vacancy by the displacement of an hydroxyl group which is re-adsorbed near the vacancy on a surface metal atom.…”

Comparative creation of surface Schottky defects on SnO2(110) and TiO2(110)

“…This has already been shown theoretically on several metal-oxide surfaces to reduce the energy cost formation of oxygen removal [4]. By water or hydrogen coadsorption, Schottky process on MgO yield new structural non-neutral oxygen vacancies with similar spectroscopic properties as analogous classical defects [19,20].…”

Numerical Simulations of Defective Structures: The Nature of Oxygen Vacancy in Non-reducible (MgO, SiO2, ZrO2) and Reducible (TiO2, NiO, WO3) Oxides

“…Still, this cost is rather large. E f (V O ) on the MgO (100) surface is of the order of 9 eV, Table 1.1 [95][96][97][98][99]. E f (V O ) on MgO is not strongly method dependent.…”