Hydrogen multicenter bond in oxides

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The concept of a chemical bond forms a paradigm within which the structure of most molecules and solids can be classified. There are covalent, ionic, van der Waals, metallic, and three-center two-electron bonds. Recently, Janotti and Van de Walle based on first-principles calculation came up with the generalization of the concept of three-center bond-hydrogen multicenter bond-in which a hydrogen atom equally binds to more than three other atoms.Specifically, theory predicts that hydrogen becomes fourfold and sixfold coordinated being trapped in the oxygen vacancy in ZnO and MgO, respectively. Solid experimental confirmation of such a concept is, however, lacking. In this project, vibrational mode spectroscopy will be employed in order to examine theoretical predictions and get insight into the binding character of hydrogen within the oxygen vacancy (HO) in ZnO, MgO, and MgxZn1−xO. Microscopic structure, stability, formation, and electrical activity of HO will be investigated.