The structure of one-dimensional "dangling-bond wires" fabricated on H-passivated Si and diamond (001) surfaces has been determined by first-principles calculations. The dangling-bond wire on Si(001) exhibits a lattice distortion with an alternating up and down displacement, whereas such a distortion is suppressed in that on C(001). These contrasting behaviors for both cases are attributed to the different chemical trend of Si and C dangling bonds in a rehybridization of the dangling orbital. Our analysis shows that the underlying mechanism of the lattice distortion in the dangling-bond wire on Si(001) is not related with a Peierls instability, but is analogous to that of the dimer reconstruction at the clean Si(001) surface.
|Number of pages||5|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2002 Dec 15|