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We perform ab initio plane wave supercell density functional calculations onthree candidate models of the (3 x 2) reconstruction of the beta-SiC(001)surface. We find that the two-adlayer asymmetric-dimer model (TAADM) isunambiguously favored for all reasonable values of Si chemical potential. Wethen use structures derived from the TAADM parent to model the silicon linesthat are observed when the (3 x 2) reconstruction is annealed (the (n x 2)series of reconstructions), using a tight-binding method. We find that as weincrease n, and so separate the lines, a structural transition occurs in whichthe top addimer of the line flattens. We also find that associated with theseparation of the lines is a large decrease in the HOMO-LUMO gap, and that theHOMO state becomes quasi-one-dimensional. These properties are qualititativelyand quantitatively different from the electronic properties of the original (3x 2) reconstruction.Comment: 22 pages, including 6 EPS figure

physical review. b, condensed matter

Series of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo>(</mml:mo><mml:mi>n</mml:mi><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo></mml:math>Si-rich reconstructions of β-SiC(001): A prospective atomic wire

Series of(n×2)Si-rich reconstructions of β-SiC(001): A prospective atomic wire