Experimental and Theoretical Study of the Rotation of Si Ad-dimers on the Si(100) Surface

B. S. Swartzentruber, A. P. Smith, Hannes Jonsson

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Abstract

Scanning tunneling microscopy measurements and first principles density functional theory calculations are used to study the rate of the rotational transition of Si ad-dimers on top of the surface dimer rows of Si(100). The rotation rate and the relative population of the two stable orientations of the ad-dimers are measured as a function of the applied electric field to extract the zero-field behavior. The measured relative stability of the two configurations is used to test the accuracy of various functionals for density functional theory calculations.
Original languageEnglish
JournalPhysical Review Letters
Volume77
Issue number12
Pages (from-to)2518-2521
ISSN0031-9007
DOIs
Publication statusPublished - 1996

Bibliographical note

Copyright (1996) American Physical Society.

Keywords

  • PARALLEL IMPLEMENTATION
  • BINDING
  • DIFFUSION
  • SILICON
  • DYNAMICS
  • CAR-PARRINELLO METHOD
  • SCANNING-TUNNELING-MICROSCOPY
  • SI(001)
  • DECOMPOSITION
  • PSEUDOPOTENTIALS

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