Formation of one-dimensional molecular chains on a solid surface: Pyrazine/Si(001)

doi:https://doi.org/10.1103/PhysRevB.72.033303

Title: Formation of one-dimensional molecular chains on a solid surface: Pyrazine/Si(001)

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Abstract

We have studied the chemisorption of pyrazine on Si(001)-2x1 at room temperature using scanning tunneling microscopy (STM), photoelectron diffraction (PED), and the density functional theory (DFT). In STM, protrusions ascribed to the pyrazine adsorbate were observed between the Si dimer rows and arrange themselves one-dimensionally (1D) along the dimer bond direction. Multiple scattering analysis of N 1s and C 1s PED patterns showed that a double-dimer bridging (DDB) configuration, in which pyrazine molecule forms bridging between the dimer rows with two Si-N bonds, is formed. DFT cluster calculations showed, however, that N-end-on configuration is more stable than the DDB configuration for a single molecule adsorption. The stability for the DDB configuration as a 1D chain is discussed on the basis of 'polymerization' of the adsorbates through dangling bonds at the distal points of the 1D chain.

Authors:

Shimomura, M; Ichikawa, D; Fukuda, Y; Abukawa, T; Aoyama, T; Kono, S ^[1]

Research Institute of Electronics, Shizuoka University, 3-5-1 Johoku, Hamamatsu 432-8011 (Japan)

Publication Date:: 2005-07-15

OSTI Identifier:: 20719138

Resource Type:: Journal Article

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 72; Journal Issue: 3; Other Information: DOI: 10.1103/PhysRevB.72.033303; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; CHEMICAL BONDS; CHEMISORPTION; DENSITY FUNCTIONAL METHOD; DIMERS; ELECTRON DIFFRACTION; INTERFACES; LAYERS; MOLECULES; MULTIPLE SCATTERING; ORGANIC COMPOUNDS; POLYMERIZATION; SCANNING TUNNELING MICROSCOPY; SILICON; SOLIDS; STABILITY; SURFACES

Citation Formats


                    Shimomura, M, Ichikawa, D, Fukuda, Y, Abukawa, T, Aoyama, T, Kono, S, and Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577. Formation of one-dimensional molecular chains on a solid surface: Pyrazine/Si(001).  United States: N. p., 2005. 
        Web.  doi:10.1103/PhysRevB.72.033303.

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                    Shimomura, M, Ichikawa, D, Fukuda, Y, Abukawa, T, Aoyama, T, Kono, S, & Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577. Formation of one-dimensional molecular chains on a solid surface: Pyrazine/Si(001).  United States.  https://doi.org/10.1103/PhysRevB.72.033303

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                    Shimomura, M, Ichikawa, D, Fukuda, Y, Abukawa, T, Aoyama, T, Kono, S, and Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577. Fri .  
        "Formation of one-dimensional molecular chains on a solid surface: Pyrazine/Si(001)".  United States.  https://doi.org/10.1103/PhysRevB.72.033303.

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@article{osti_20719138,

  title        = {Formation of one-dimensional molecular chains on a solid surface: Pyrazine/Si(001)},

  author       = {Shimomura, M and Ichikawa, D and Fukuda, Y and Abukawa, T and Aoyama, T and Kono, S and Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577},

  abstractNote = {We have studied the chemisorption of pyrazine on Si(001)-2x1 at room temperature using scanning tunneling microscopy (STM), photoelectron diffraction (PED), and the density functional theory (DFT). In STM, protrusions ascribed to the pyrazine adsorbate were observed between the Si dimer rows and arrange themselves one-dimensionally (1D) along the dimer bond direction. Multiple scattering analysis of N 1s and C 1s PED patterns showed that a double-dimer bridging (DDB) configuration, in which pyrazine molecule forms bridging between the dimer rows with two Si-N bonds, is formed. DFT cluster calculations showed, however, that N-end-on configuration is more stable than the DDB configuration for a single molecule adsorption. The stability for the DDB configuration as a 1D chain is discussed on the basis of 'polymerization' of the adsorbates through dangling bonds at the distal points of the 1D chain.},

  doi          = {10.1103/PhysRevB.72.033303},

  url          = {https://www.osti.gov/biblio/20719138},
  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  issn         = {1098-0121},

  number       = 3,

  volume       = 72,

  place        = {United States},

  year         = {2005},

  month        = {7}

}

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https://doi.org/10.1103/PhysRevB.72.033303

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