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• W2089319247 abstract "In an attempt to study the reaction of multifunctional organic molecules with a Si surface, we examined the adsorption of phenylacetylene (HC⋮C−C6H5) and 1-phenyl-1-propyne (H3C−C⋮C−C6H5) on Si(100)-(2 × 1) by using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. The extra methyl group in 1-phenyl-1-propyne was used as a marker for determining the molecular orientation in the STM image. Two distinct adsorption structures were revealed for these molecules. One is analogous to the so-called di-σ adsorption structure of acetylene, involving the binding of a C⋮C group of molecules on top of a Si dimer. In the other structure, which is unique, a molecule adsorbs across the valley between two Si dimer rows (the “valley-bridge” structure) such that a phenyl ring binds to two Si atoms in one dimer row and a C⋮C group binds to the next dimer row. DFT calculations predicted the adsorption energy of phenylacetylene to be 2.44−2.67 eV in the di-σ structure and 0.45−1.59 eV in the valley-bridge structures." @default.
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• W2089319247 date "2003-10-01" @default.
• W2089319247 modified "2023-09-27" @default.
• W2089319247 title "Adsorption Structures of Phenylacetylene and 1-Phenyl-1-propyne on a Si(100)-(2 × 1) Surface" @default.
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• W2089319247 doi "https://doi.org/10.1021/jp035760l" @default.
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