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

Abstract

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.

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

References in corpus (1)

• Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics

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