Phys. Rev. Lett. 75, 1973–1976 (1995)New Structural Model for the Alkali-Induced Si(111)-( 3×1) Reconstruction from First PrinciplesReceived 14 September 1994; revised 26 May 1995; published in the issue dated 4 September 1995 A new structural model is proposed for the alkali-induced Si(111)-( 3×1) reconstruction, based on a natural extension of the Si(111)-( 2×1) π-bonded chain reconstruction. First-principles total-energy calculations for several alkali adsorbates show this model to be stable relative to previously proposed models. The calculated electronic dispersion is in quantitative agreement with photoemission data, and simulated scanning-tunneling microscopy images largely reproduce those of experiment. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.75.1973
DOI:
10.1103/PhysRevLett.75.1973
PACS:
68.35.-p, 73.20.At, 73.61.Cw
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