Theory of vacancy-stabilized (3 × 3) displacive reconstruction of the clean Si(111) surface

F. Ancilotto, Annabella Selloni, E. Tosatti

Research output: Contribution to journalArticle

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Abstract

We show that a (3 × 3) buckling distortion with one raised and two lowered surface atoms per unit cell lowers by as much as 0.18 eV/(surface atom) the energy of the clean, unreconstructed Si(111) surface. On the defect-free surface this state is not a true energy minimum, and is unstable against conversion into the lower energy (2×1) -bonded chain reconstruction. A low concentration of added surface vacancies, however, is found to yield a buckled (3 × 3) state which is a stable local minimum. Predictions are made for possible scanning-tunneling-microscopy observation of this displacive reconstruction.

Original languageEnglish (US)
Pages (from-to)14726-14729
Number of pages4
JournalPhysical Review B
Volume43
Issue number18
DOIs
StatePublished - Jan 1 1991

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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