Adsorption of phenylacetylene on Si(100)-2×1: Reaction mechanism and formation of a styrene-like π-conjugation system

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Issue Date
2003-03-27Author
Tao, Franklin Feng
Qiao, Ming Hua
Li, Zhen Hua
Yang, Lei
Dai, Yu Jing
Huang, Hai Gou
Xu, Guo Qin
Publisher
American Physical Society
Type
Article
Article Version
Scholarly/refereed, publisher version
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The interactions of phentylacetylene and phenylacetylene−α−d1 with Si(100)−2×1 have been studied as a model system to mechanistically understand the adsorption of conjugated π-electron aromatic substitutions on Si(100)−2×1. Vibrational signatures show that phenylacetylene covalently binds to the surface through a [2+2]-like cycloaddition pathway between the external C≡C and Si=Si dimer, forming styrene-like conjugation structure which was further supported by the chemical-shift of C 1s core level. These experimental results are consistent with the density-functional theory [B3LYP/6−311//+G(d)] calculations. The resulting styrene-like conjugation structures may possibly be employed as an intermediate for further organic syntheses and fabrication of molecular architecture for modification and functionalization of Si surfaces, or as a monomer for polymerization on Si surfaces.
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This is the published version. Copyright 2003 American Physical Society
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Citation
Tao, Feng, Ming Hua Qiao, Zhen Hua Li, Lei Yang, Yu Jing Dai, Hai Gou Huang, and Guo Qin Xu. "Adsorption of Phenylacetylene on Si(100)-2×1: Reaction Mechanism and Formation of a Styrene-like π-conjugation System." Phys. Rev. B Physical Review B 67.11 (2003). http://dx.doi.org/10.1103/PhysRevB.67.115334
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