Sc. Erwin, NEW STRUCTURAL MODEL FOR THE ALKALI-INDUCED SI(111)-(3X1) RECONSTRUCTION FROM FIRST PRINCIPLES, Physical review letters, 75(10), 1995, pp. 1973-1976
A new structural model is proposed for the alkali-induced Si(111)-(3 X
1) reconstruction, based on a natural extension of the Si(111)-(2 X 1
) pi-bonded chain reconstruction. First-principles total-energy calcul
ations for several alkali adsorbates show this model to be stable rela
tive to previously proposed models. The calculated electronic dispersi
on is in quantitative agreement with photoemission data, and simulated
scanning-tunneling microscopy images largely reproduce those of exper
iment.