Scanning tunneling microscopy of ethylated Si(111) surfaces prepared by a chlorination/alkylation process

Hongbin Yu, Lauren J. Webb, Santiago D. Solares, Peigen Cao, William A. Goddard, James R. Heath, Nathan S. Lewis

Research output: Contribution to journalArticlepeer-review

32 Scopus citations


Scanning tunneling microscopy (STM) and computational modeling have been used to study the structure of ethyl-terminated Si(111) surfaces. The ethyl-terminated surface was prepared by treating the H-terminated Si(111) surface with PCl5 to form a Cl-terminated Si(111) surface with subsequent exposure to C2H5MgCl in tetrahydrofuran to produce an alkylated Si(111) surface. The STM data at 77 K revealed local, close-packed, and relatively ordered regions with a nearest-neighbor spacing of 0.38 nm as well as disordered regions. The average spot density corresponded to ≈85% of the density of Si atop sites on an unreconstructed Si(111) surface. Molecular dynamics simulations of a Si(111) surface randomly populated with ethyl groups to a total coverage of ≈80% confirmed that the ethyl-terminated Si(111) surface, in theory, can assume reasonable packing arrangements to accommodate such a high surface coverage, which could be produced by an exoergic surface functionalization route such as the two-step chlorination/alkylation process. Hence, it is possible to consistently interpret the STM data within a model suggested by recent X-ray photoelectron spectroscopic data and infrared absorption data, which indicate that the two-step halogenation/alkylation method can provide a relatively high coverage of ethyl groups on Si(111) surfaces.

Original languageEnglish (US)
Pages (from-to)23898-23903
Number of pages6
JournalJournal of Physical Chemistry B
Issue number47
StatePublished - Nov 30 2006
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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