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- W2061916340 abstract "Abstract In this work, an embedding procedure is proposed for parametric methods. An application to modeling a nickel catalyst supported on γ-alumina was carried out by considering a set of point charges and parametric functionals to simulate short- and long-range interactions. Several clusters were calculated Al n O m and Al n O m Ni o ( n =4, 8, 14, 18, 20; m =6, 12, 21, 27, 30; o =1–5). An analysis of calculated properties for different cluster sizes indicates that, in order to model chemical properties in an adequate way, a minimum cluster size is required. Results show that the long-range effects in the modeling of Ni cluster formation on alumina have to be considered, because they produce changes in bond energies and charges." @default.
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- W2061916340 date "2003-01-02" @default.
- W2061916340 modified "2023-10-02" @default.
- W2061916340 title "A parametrical embedding method for catalytic modeling" @default.
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- W2061916340 doi "https://doi.org/10.1016/s1381-1169(02)00355-2" @default.
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