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- W2020117464 abstract "ASED MO and DV-Xalpha methods have been employed to describe the absorption of C2H2 on the Cu(111) and stepped Cu(111) surface. Our results show that all adsorbed C2H2 molecules are distorted because both the acetylene pi donation to the surface and substrate back-donation to the acetylene pi * orbital result in the equilibrium bonding geometry. On the Cu(111) surface, two stable configurations are found. One is on the bridge site with the C-C axis parallel to the surface; the other is two C atoms on the two symmetrically distinct threefold-coordinated hollow sites on the surface. The influence and mechanism of a monatomic step with (110) geometry on the binding energy and the structure of the adsorbate substrate complex have been investigated. The results show that two new types of chemisorption complex can be formed; the binding energies are largely increased." @default.
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- W2020117464 date "1995-08-07" @default.
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- W2020117464 title "Acetylene adsorption on Cu(111) and stepped Cu(111): theoretical study" @default.
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- W2020117464 doi "https://doi.org/10.1088/0953-8984/7/32/010" @default.
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