TY - JOUR
T1 - Formation of one-dimensional molecular chains on a solid surface
T2 - Pyrazine/Si(001)
AU - Shimomura, M.
AU - Ichikawa, D.
AU - Fukuda, Y.
AU - Abukawa, T.
AU - Aoyama, T.
AU - Kono, S.
N1 - Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2005/7/15
Y1 - 2005/7/15
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.72.033303
DO - 10.1103/PhysRevB.72.033303
M3 - Article
AN - SCOPUS:33749158568
VL - 72
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 3
M1 - 033303
ER -