  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.

Materials Science