Theoretical investigation of the structure and coverage of the Si(111)-OCH3 surface

Santiago D. Solares, David J. Michalak, William A. Goddard, Nathan S Lewis

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The surface structure, strain energy, and charge profile of the methoxylated Si(111) surface, Si(111)-OCH3, has been studied using quantum mechanics, and the results are compared to those obtained previously for Si(111)-CH3 and Si(111)-C2H5. The calculations indicate that 100% coverage is feasible for Si(111)-OCH3 (similar to the methylated surface), as compared to only ∼80% coverage for the ethylated surface. These differences can be understood in terms of nearest-neighbor steric and electrostatic interactions. Enthalpy and free energy calculations indicate that the formation of the Si(111)-OCH3 surface from Si(111)-H and methanol is favorable at 300 K. The calculations have also indicated the conditions under which stacking faults can emerge on Si(111)-OCH3, and such conditions are contrasted with the behavior of Si(111)-CH3 and Si(111)-CH2CH3 surfaces, for which stacking faults are calculated to be energetically feasible when etch pits with sufficiently long edges are present on the surface.

Original languageEnglish
Pages (from-to)8171-8175
Number of pages5
JournalJournal of Physical Chemistry B
Volume110
Issue number16
DOIs
Publication statusPublished - Apr 27 2006

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Stacking faults
crystal defects
Quantum theory
Strain energy
Coulomb interactions
Surface structure
Free energy
Methanol
Enthalpy
quantum mechanics
methyl alcohol
enthalpy
free energy
electrostatics
energy
profiles
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Theoretical investigation of the structure and coverage of the Si(111)-OCH3 surface. / Solares, Santiago D.; Michalak, David J.; Goddard, William A.; Lewis, Nathan S.

In: Journal of Physical Chemistry B, Vol. 110, No. 16, 27.04.2006, p. 8171-8175.

Research output: Contribution to journalArticle

Solares, Santiago D. ; Michalak, David J. ; Goddard, William A. ; Lewis, Nathan S. / Theoretical investigation of the structure and coverage of the Si(111)-OCH3 surface. In: Journal of Physical Chemistry B. 2006 ; Vol. 110, No. 16. pp. 8171-8175.
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