Sc. Erwin et Hh. Weitering, THEORY OF THE HONEYCOMB CHAIN-CHANNEL RECONSTRUCTION OF M SI(111)-(3X1)/, Physical review letters, 81(11), 1998, pp. 2296-2299
First-principles electronic-structure methods are used to study a stru
ctural model for Ag/Si(111)-(3 x 1), recently proposed on the basis of
transmission electron diffraction data. The fully relaxed geometry fo
r this model is far more energetically favorable than any previously p
roposed, partly due to the unusual formation of a Si double bond in th
e surface layer. The calculated electronic properties of this model ar
e in complete agreement with data from angle-resolved photoemission an
d scanning tunneling microscopy.