The influence of internal surfaces on the (2 × 1) shuffle and glide cleavage reconstructions for Si(111)

Y. M. Huang, John Spence, Otto F. Sankey, G. B. Adams

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The surface reconstructions which occur when a parallel-sided gap opens up between the (111) planes of silicon are computed using the ab initio total-energy and lattice dynamics method of Sankey and Niklewski (1989). This allows the time-evolution of the surface structures to be observed. The shuffle and glide terminations are compared, and found to differ in energy by 0.17 eV/(surface atom), with the shuffle termination having lower energy. The Haneman (2 × 1) buckled row reconstruction is found to occur at a certain critical gap dc = 0.46 nm, and acts as a precursor for the Pandey (2 × 1) π-bonded chain model, which occurs at larger gaps. Charge-density maps are shown, and the results related to cleavage in real crystals. The surface energy of (2 × 1) reconstructed Si(111) is calculated to be 1340 erg/cm2 (1.07 eV per surface atom) in good agreement with experiment.

Original languageEnglish (US)
Pages (from-to)344-353
Number of pages10
JournalSurface Science
Volume256
Issue number3
DOIs
StatePublished - Oct 2 1991

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Reconstruction (structural)
cleavage
Atoms
Surface reconstruction
Lattice vibrations
Silicon
Charge density
Interfacial energy
Surface structure
Crystals
surface energy
atoms
energy
Experiments
silicon
crystals

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

The influence of internal surfaces on the (2 × 1) shuffle and glide cleavage reconstructions for Si(111). / Huang, Y. M.; Spence, John; Sankey, Otto F.; Adams, G. B.

In: Surface Science, Vol. 256, No. 3, 02.10.1991, p. 344-353.

Research output: Contribution to journalArticle

Huang, Y. M. ; Spence, John ; Sankey, Otto F. ; Adams, G. B. / The influence of internal surfaces on the (2 × 1) shuffle and glide cleavage reconstructions for Si(111). In: Surface Science. 1991 ; Vol. 256, No. 3. pp. 344-353.
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