Перегляд за Автор "Rantala, T. S."

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    Rehybridization AT (110) Faces OF Sn02
    (Одеський національний університет імені І. І. Мечникова, 2001) Golovanov, V. V.; Rantala, Т. T.; Rantala, T. S.; Lantto, V.
    Rehybridization of surface atoms and relaxation of (110) face of Sn02 is theoretically examined. Using molecular mechanics and ab initio data for surface relaxation we choose the best hybridization related force field for molecular dynamics (MD) simulations. The most prominent feature of relaxation, surface in-plane oxygen displacement of the reduced surface outwards of about 0,4 E relative to the bulk position, is analyzed in details.