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• W2080995259 abstract "Local spin density calculations are reported for interaction of atomic H with different palladium clusters (Pd4, Pd7 and Pd12) representing the Pd(110) surface. By scanning a two-dimensional potential energy surface for the H atom the pseudo-threefold site is found to be energetically favoured over the bridge site. At the equilibrium geometry the Pd-H distance is 1.8 Å. H-induced features in the electronic structure of the clusters are discussed and compared to the experimental results. Stabilizing H-H interactions are found for the zig-zag arrangement of the H atoms in which Pd 5s electrons play an important role." @default.
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• W2080995259 date "1990-10-01" @default.
• W2080995259 modified "2023-10-14" @default.
• W2080995259 title "An LCGTO-MCP-LSD study of the (2 × 1) H-covered Pd(110) surface" @default.
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• W2080995259 doi "https://doi.org/10.1016/0039-6028(90)90471-j" @default.
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