First-principles study of atomic wires on a H-terminated Si(100)-(2x1) surface

The atomic and electronic structures of several atomic wires have been examined using first-principles calculations within the local density functional approach. First, we have examined dangling-bund wires which were constructed by extracting hydrogen atoms from a H-terminated Si(100)-(2 x 1) surface, and found that these wires have different characteristics in their electronic structure depending on their geometries. Next, we have examined Ga wins on the same surface, which were formed by adsorbing Ga atoms around the above wires. Several metastable geometries of Ga adsorbates around the dangling-bond wires have been found. It has also been found that the formation of Ga dimers is stable around the dangling-bond wires. (C) 1997 Elsevier Science B.V.