Abstract
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.
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