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First-principles electronic-structure methods are used to study a structuralmodel for Ag/Si(111)3x1 recently proposed on the basis of transmission electrondiffraction data. The fully relaxed geometry for this model is far moreenergetically favorable than any previously proposed, partly due to the unusualformation of a Si double bond in the surface layer. The calculated electronicproperties of this model are in complete agreement with data fromangle-resolved photoemission and scanning tunneling microscopy.Comment: 4 pages, 4 figures, submitted to Phys. Rev. Lett (the ugly postscript  error on page 4 has now been repaired

physical review letters

Theory of the “Honeycomb Chain-Channel” Reconstruction of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">M</mml:mi><mml:mi>/</mml:mi><mml:mi>Si</mml:mi><mml:mo>(</mml:mo><mml:mn>111</mml:mn><mml:mo>)</mml:mo></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo>(</mml:mo><mml:mn>3</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:math>

Theory of the “Honeycomb Chain-Channel” Reconstruction ofM/Si(111)-(3×1)