Theory of the "honeycomb chain-channel" reconstruction of Si(111)3x1

Details Theory of the "honeycomb chain-channel" reconstruction of Si(111)3x1 Theory of the "honeycomb chain-channel" reconstruction of Si(111)3x1

1998-07-30

arxiv.org/abs/cond-mat/9807395v2

Phys. Rev. Lett. 81, 2296 (1998)

Physics

Condensed Matter

Materials Science

4 pages, 4 figures, submitted to Phys. Rev. Lett (the ugly postscript error on page 4 has now been repaired)

Scientific paper

10.1103/PhysRevLett.81.2296

First-principles electronic-structure methods are used to study a structural model for Ag/Si(111)3x1 recently proposed on the basis of transmission electron diffraction data. The fully relaxed geometry for this model is far more energetically favorable than any previously proposed, partly due to the unusual formation of a Si double bond in the surface layer. The calculated electronic properties of this model are in complete agreement with data from angle-resolved photoemission and scanning tunneling microscopy.

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