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- W2034987068 abstract "Recent low energy electron diffraction experiments have shown that partial dissociation of benzene at the Ir{100} surface yields an ordered overlayer of ortho-benzyne radicals (C6H4) with ring-planes inclined at 47.2° to the normal. The primary molecule-surface interaction may be attributed to σ bonds between radical C and surface Ir atoms, but this characteristic alone does not uniquely constrain the adsorbate to the observed orientation. Through first-principles density functional theory which gives good agreement with the experimental structure, we now demonstrate that the molecular tilt arises due to interaction of the aromatic π orbitals with the surface d orbitals, and not because of any dispersive intermolecular forces." @default.
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- W2034987068 date "2002-06-24" @default.
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- W2034987068 title "Origin and consequences of aromatic back-bonding at a transition metal surface: Benzyne on Ir{100}" @default.
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- W2034987068 doi "https://doi.org/10.1063/1.1483064" @default.
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