Hydrogen induced surface metallization of $β$-SiC(100)-($3\times 2$) revisited by DFT calculations

Details Hydrogen induced surface metallization of $β$-SiC(100)-($3\times 2$) revisited by DFT calculations Hydrogen induced surface metallization of $β$-SiC(100)-($3\times 2$) revisited by DFT calculations

2005-02-09

arxiv.org/abs/cond-mat/0502240v1

Physics

Condensed Matter

Materials Science

10 pages, 3 figures. Higher resolution figures may be obtained from the authors (rosa@unimore.it). Submitted to Physical Revie

Scientific paper

10.1103/PhysRevLett.94.116103

Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the stabilization of a neighboring dangling bond row. Here, on the basis of Density-Functional calculations, we show that multiple-layer adsorption of H at the reconstructed surface is compatible with a different geometry: besides saturating the topmost Si dangling bonds, H atoms are adsorbed at rather unusual sites, \textit{i.e.} stable bridge positions above third-layer Si dimers. The results thus suggest an alternative interpretation for the electronic structure of the metallic surface

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