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• W1636455310 abstract "Self-consistent Hartree-Fock-Slater-LCAO studies have been performed for (geometrically distorted) C2H2 molecules interacting with Fe and Cu clusters of one to three atoms, which model the π, di-σ, μ2 and μ3 adsorption sites on Fe(110), (100) and Cu(111), (100) and (110) surfaces. The results have been compared with previous data for Ni surfaces (paper I). Calculated ionization energies are in fair agreement with the measured ones (from UPS): a bonding shift of the acetylene πu levels, relative to the 3σg level, is found in all cases, but also a larger splitting of these πu levels occurring on Cu, compared with Fe and Ni. This difference is due to a different C2H2-metal interaction: on Fe and Ni we find π to metal donation and (more substantial) metal to π∗ back donation, on Cu the first effect is dominated by a strong interaction between the occupied acetylene πu (and 3σg) levels and the filled metal levels which are present in the same energy range (only in Cu, due to the lower lying 3d and 4s bands). This relatively strong (net repulsive) interaction explains the larger πu level splitting and, also, the observation that C2H2 binds weaker to Cu (it desorbs, at higher temperature, and does not dissociate) than to Fe and Ni." @default.
• W1636455310 created "2016-06-24" @default.
• W1636455310 creator A5030928179 @default.
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• W1636455310 date "1981-02-01" @default.
• W1636455310 modified "2023-09-24" @default.
• W1636455310 title "Hartree-Fock-Slater-LCAO studies of the acetylene-transition metal interaction" @default.
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• W1636455310 doi "https://doi.org/10.1016/0039-6028(81)90274-0" @default.
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