Symmetry-breaking relaxation of vacancies on Si(111)2×1

F. Ancilotto, Annabella Selloni, E. Tosatti

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


We have investigated the properties of an isolated neutral vacancy on the Si(111)2×1 surface using the density-functionalmolecular-dynamics method. The lattice distortions around the vacancy, its formation energy and activation barrier for migration along the -bonded chains, as well as the nature and the energy position of the vacancy-induced surface states are studied. We find that the relaxations near the vacancy break the mirror-plane symmetry of the surface, with a charge-transfer disproportionation of two previously equivalent surface atoms, plus formation of a weak bond. It is suggested that these features could possibly be detected using scanning tunneling microscopy.

Original languageEnglish (US)
Pages (from-to)5180-5183
Number of pages4
JournalPhysical Review B
Issue number6
StatePublished - 1991

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics


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