Alexander L. Shluger

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Using ab initio modeling we demonstrate that H atoms can break strained Si─O bonds in continuous amorphous silicon dioxide (a-SiO(2)) networks, resulting in a new defect consisting of a threefold-coordinated Si atom with an unpaired electron facing a hydroxyl group, adding to the density of dangling bond defects, such as E' centers. The energy barriers to(More)
Recently, a novel inorganic electride stable at room temperatures has been obtained by reducing a complex nanoporous oxide 12CaO.7Al2O3 (C12A7) in a Ca atmosphere (Matsuishi, S.; Toda, Y.; Miyakawa, M.; Hayashi, K.; Kamiya, T.; Hirano, M.; Tanaka, I.; Hosono, H. Science 2003, 301, 626). In this system, up to 2.3 x 1021/cm3 electrons can be accommodated in a(More)
We propose a simple theory of interactions between like-charged polyelectrolyte and a surface based on a mean-field Derjaguin-Landau-Verwey-Overbeek approach. It predicts that the van der Waals attractive interactions are responsible for irreversible physisorption of polyelectrolytes onto charged surfaces. We show that monovalent salts contribute(More)
Al-Moatasem El-Sayed,1,* Yannick Wimmer,2,† Wolfgang Goes,2,‡ Tibor Grasser,2,§ Valery V. Afanas’ev,3,‖ and Alexander L. Shluger1,¶ 1Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London, WC1E 6BT, United Kingdom 2Institute for Microelectronics, Technische Universität Wien, A-1040 Vienna,(More)
We have studied the intra- and intermolecular hydrogen transfer in a crystalline 1,1-diamino-2,2-dinitroethylene (DADNE) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) by means of an embedded cluster method and density functional theory (DFT). We found that, even though both of these materials have similar amino- and nitro- functional groups and layered(More)
The trapping of electrons by grain boundaries in semiconducting and insulating materials is important for a wide range of physical problems, for example, relating to: electroceramic materials with applications as sensors, varistors and fuel cells, reliability issues for solar cell and semiconductor technologies and electromagnetic seismic phenomena in the(More)
The current status and future prospects of non-contact atomic force microscopy (nc-AFM) and Kelvin probe force microscopy (KPFM) for studying insulating surfaces and thin insulating films in high resolution are discussed. The rapid development of these techniques and their use in combination with other scanning probe microscopy methods over the last few(More)
The true oxidation state of formally 'H(-)' ions incorporated in an oxide host is frequently discussed in connection with chemical shifts of (1)H nuclear magnetic resonance spectroscopy, as they can exhibit values typically attributed to H(+). Here we systematically investigate the link between geometrical structure and chemical shift of H(-) ions in an(More)
The ability to resolve spatially and identify chemically atoms in defects would greatly advance our understanding of the correlation between structure and property in materials. This is particularly important in polycrystalline materials, in which the grain boundaries have profound implications for the properties and applications of the final material.(More)